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description Publicationkeyboard_double_arrow_right Thesis 2010 United StatesAuthors: Alhajeri, Nawaf Salem;handle: 2152/ETD-UT-2010-05-934
text ; Transportation fleet emissions have a dominant role in air quality because of their significant contribution to ozone precursor and greenhouse gas emissions. Regulatory policies have emphasized improvements in vehicle fuel economy, alternative fuel use, and engine and vehicle technologies as approaches for obtaining transportation systems that support sustainable development. This study examined the air quality impacts of the partial electrification of the transportation fleet and the use of biofuels for the Austin Metropolitan Statistical Area under a 2030 vision of regional population growth and urban development using the Comprehensive Air Quality Model with extensions (CAMx). Different strategies were considered including the use of Plug-in Hybrid Electric Vehicles (PHEVs) with nighttime charging using excess capacity from electricity generation units and the replacement of conventional petroleum fuels with different percentages of the biofuels E85 and B100 along or in combination. Comparisons between a 2030 regional vision of growth assuming a continuation of current development trends (denoted as Envision Central Texas A or ECT A) in the Austin MSA and the electrification and biofuels scenarios were evaluated using different metrics, including changes in daily maximum 1-hour and 8-hour ozone concentrations, total area, time integrated area and total daily population exposure exceeding different 1-hour ozone concentration thresholds. Changes in ozone precursor emissions and predicted carbon monoxide and aldehyde concentrations were also determined for each scenario. Maximum changes in hourly ozone concentration from the use of PHEVs ranged from -8.5 to 2.2 ppb relative to ECT A. Replacement of petroleum based fuels with E85 had a lesser effect than PHEVs on maximum daily ozone concentrations. The maximum reduction due to replacement of 100% of gasoline fuel in light and heavy duty gasoline vehicles by E85 ranged from -2.1 to 2.8 ppb. The magnitude of the effect was sensitive to the biofuel ...
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2152/ETD-UT-2010-05-934&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 1994 United StatesPublisher:Washington : U.S. G.P.O. : For sale by the U.S. G.P.O., Supt. of Docs., Congressional Sales Office Authors: United States. Congress. Senate. Committee on Energy and Natural Resources.;Shipping list no.: 95-0048-P. ; Distributed to some depository libraries in microfiche. ; Includes bibliographical references. ; Microform. ; Mode of access: Internet.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2027/pst.000023480490&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2027/pst.000023480490&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Report 2020 United StatesPublisher:World Bank, Washington, DC Authors: Energy Sector Management Assistance Program;handle: 10986/34400
Energy storage is particularly well suited to developing countries’ power system needs. Developing countries frequently feature weak grids. These are characterized by poor security of supply, driven by a combination of insufficient, unreliable and inflexible generation capacity, underdeveloped or nonexistent grid infrastructure, a lack of adequate monitoring and controlequipment, and a lack of skilled human resources and adequate maintenance. In this context,energy storage can help enhance reliability. Deployed together with VRE, it can help displacecostly and polluting generation based on liquid fuels while increasing security of supply.Storage can also help defer and/or avoid the construction of new grid infrastructure
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10986/34400&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.euAccess RoutesGreen 0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10986/34400&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2002 United StatesPublisher:Department of Commerce/NOAA (United States) Authors: Lawford, R.; Huang, J.;The GEWEX Continental International Project (GCIP), which started in 1995 and completed in 2001, held its grand finale conference in New Orleans, LA in May 2002. Participants at this conference along with the scientists funded through the GCIP program are invited to contribute a paper to a special issue of Journal of Geophysical Research (JGR). This special JGR issue (called GCIP3) will serve as the final report on scientific research conducted by GCIP investigators. Papers are solicited on the following topical areas, but are not limited to, (1) water energy budget studies; (2) warm season precipitation; (3) predictability and prediction system; (4) coupled land-atmosphere models; (5) climate and water resources applications. The research areas cover observations, modeling, process studies and water resources applications.
add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::1da0089320c92e8e67f1696a099125f5&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
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For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Doctoral thesis 2024 SpainPublisher:Universitat Rovira i Virgili Authors: Yang, Luqi;This doctoral thesis focuses on tourism recovery, sustainability and future development under the influence of global industry crisis. Part I provides the introduction. Part II introduces the conceptual framework of three published theoretical papers. The first paper focuses on bibliometric studies of tourism and COVID-19 topics. The current state of the art reveals interdisciplinary research interests on crisis management, tourism sustainability and stakeholder collaborations. It also identifies underexplored topics on the social, environmental, cultural and governance dimensions of sustainable tourism and stresses the function of technology and innovation in helping sustainable governance and protocols. The second paper focuses on the thematic analysis of tourism sustainability and COVID-19 and highlights new growth potentials in high technologies utilization, strategic planning and management. The third paper focuses on the thematic analysis of China’s tourism recovery and resilience strategies. Measures related to tourism industrial reemployment, digitalization, nature, cultural heritages and dark tourism became important factors in the future development of China’s tourism. Part III introduces two empirical studies, with the fourth paper – panel data analysis upon cross-sectional sustainable performances of tourism and hospitality companies, in discovering their relationships with corporate financial performances when moderated by global industrial crises. It contributes to advancing our comprehension of the determinants influencing sustainability in the hospitality sector, with a nuanced understanding of how global industrial crises moderate these dynamics. The fifth paper was an empirical study on tourism sustainability and innovation – in finding the relationships between environmental innovation and tourism sustainable performances, financial performances, and how the relationships would be influenced under the global crisis lens. It has highlighted environmental innovation as a potential worthy investment and green transition opportunity, in dealing with global climate change, innovative capabilities in environmental management, and fulfillment of stakeholder social commitment. Part IV demonstrates the conclusions, implications, limitations and future research. Esta tesis doctoral se centra en la recuperación del turismo, la sostenibilidad y el desarrollo futuro bajo la influencia de la crisis de la industria global. La parte I proporciona la introducción. La Parte II presenta el marco conceptual de tres artículos teóricos publicados. El primer artículo se centra en estudios bibliométricos sobre turismo y temas de COVID-19. El estado actual del arte revela intereses de investigación interdisciplinarios sobre gestión de crisis, sostenibilidad del turismo y colaboraciones de partes interesadas. También identifica temas poco explorados sobre las dimensiones social, ambiental, cultural y de gobernanza del turismo sostenible y destaca la función de la tecnología y la innovación para ayudar a la gobernanza y los protocolos sostenibles. El segundo documento se centra en el análisis temático de la sostenibilidad del turismo y la COVID-19 y destaca nuevos potenciales de crecimiento en la utilización, la planificación estratégica y la gestión de altas tecnologías. El tercer artículo se centra en el análisis temático de las estrategias de recuperación y resiliencia del turismo de China. Las medidas relacionadas con el reempleo industrial del turismo, la digitalización, la naturaleza, los patrimonios culturales y el turismo oscuro se convirtieron en factores importantes en el desarrollo futuro del turismo de China. La Parte III presenta dos estudios empíricos, y el cuarto artículo es un análisis de datos de panel sobre el desempeño sostenible transversal de las empresas de turismo y hotelería, para descubrir sus relaciones con el desempeño financiero corporativo cuando está moderado por crisis industriales globales. El quinto documento fue un estudio empírico sobre la sostenibilidad y la innovación del turismo, para encontrar las relaciones entre la innovación ambiental y el desempeño sostenible del turismo, el desempeño financiero y cómo las relaciones se verían influenciadas bajo la lente de la crisis global. La Parte IV demuestra las conclusiones, implicaciones, limitaciones y futuras investigaciones. Aquesta tesi doctoral se centra en la recuperació del turisme, la sostenibilitat i el desenvolupament futur sota la influència de la crisi global de la indústria. La part I proporciona la introducció. La segona part presenta el marc conceptual de tres articles teòrics publicats. El primer article se centra en estudis bibliomètrics de turisme i temes de COVID-19. L'estat actual de l'art revela interessos de recerca interdisciplinaris sobre gestió de crisi, sostenibilitat turística i col·laboracions amb les parts interessades. També identifica temes poc explorats sobre les dimensions social, ambiental, cultural i de governança del turisme sostenible i subratlla la funció de la tecnologia i la innovació per ajudar a la governança i els protocols sostenibles. El segon article se centra en l'anàlisi temàtica de la sostenibilitat turística i la COVID-19 i destaca els nous potencials de creixement en la utilització de les altes tecnologies, la planificació estratègica i la gestió. El tercer article se centra en l'anàlisi temàtica de les estratègies de recuperació i resiliència turística de la Xina. Les mesures relacionades amb la reocupació industrial del turisme, la digitalització, la natura, els patrimonis culturals i el turisme fosc es van convertir en factors importants en el desenvolupament futur del turisme de la Xina. La part III introdueix dos estudis empírics, amb el quart article: anàlisi de dades de panells sobre el rendiment transversal transversal de les empreses de turisme i hostaleria, per descobrir les seves relacions amb els resultats financers de les empreses quan són moderades per les crisis industrials globals. El cinquè document va ser un estudi empíric sobre la sostenibilitat i la innovació del turisme: per trobar les relacions entre la innovació ambiental i els rendiments sostenibles del turisme, els resultats financers i com es veurien influenciades les relacions sota la lent de la crisi global. La part IV mostra les conclusions, implicacions, limitacions i investigacions futures.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=od_______296::24cce80710b9ccc31a576829b2769971&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=od_______296::24cce80710b9ccc31a576829b2769971&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Master thesis , Thesis 2015Embargo end date: 01 Dec 2015 CanadaPublisher:Graduate Studies Authors: Pauls, Jennifer Hamlet;handle: 11023/2652
A comprehensive model was developed to simulate gasification of pine sawdust in the presence of both air and steam. The proposed model was built upon the premise of an existing Aspen Plus-based biomass gasification model with select improvements. These include the addition of a temperature-dependent pyrolysis model, an updated hydrodynamic model, more extensive gasification kinetics and the inclusion of tar formation and reaction kinetics. The Aspen Plus process simulator was used in combination with a more extensive Fortran subroutine to appropriately model a Bubbling Fluidized Bed (“BFB”) gasifier. The validity of the model was compared on two fronts: Firstly, the accuracy of the model’s predictions in comparison with the actual experimental results; and secondly, the relative accuracy of the model prediction in comparison to the original base-model.
PRISM: University of... arrow_drop_down PRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: PRISM: University of Calgary Digital RepositoryPRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: PRISM: University of Calgary Digital RepositoryPRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: Bielefeld Academic Search Engine (BASE)add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.11575/prism/27785&type=result"></script>'); --> </script>
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more_vert PRISM: University of... arrow_drop_down PRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: PRISM: University of Calgary Digital RepositoryPRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: PRISM: University of Calgary Digital RepositoryPRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: Bielefeld Academic Search Engine (BASE)add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.11575/prism/27785&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 1976 United StatesPublisher:Washington : U.S. Govt. Print. Off. Authors: Library of Congress. Congressional Research Service.; Gulick, Frances.; United States. Congress. Senate. Committee on Interior and Insular Affairs.;Reuse of record except for individual research requires license from Congressional Information Service, Inc. ; At head of title: 94th Congress, 2d session. Committee print. ; CIS Microfiche Accession Numbers: CIS 77 S442-1 ; Includes bibliographical references. ; Microfiche. ; Mode of access: Internet.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2027/uc1.31210024740506&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2027/uc1.31210024740506&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2014 United StatesPublisher:ScholarWorks@UTEP Authors: Vance, Rodney Wayne;With an increased demand for renewable energy production, especially the conversion of biomass to biofuels, perennial grasses are gaining interest as a renewable source of biofuel feedstocks. Identifying the trade-offs between bioenergy crop cultivation and nutrient runoff, erosion, and water requirements will be important as the demand for these crops continues to grow. The primary objective of this study is develop an integrated optimal control model that estimates the potential effects on water quality and demand and soil erosion from cultivating switchgrass and other perennial grasses instead of conventional crops at the watershed scale. The Soil and Water Assessment Tool is used to model these land use changes. In this research, we developed an optimization method based on genetic algorithms to evaluate different land cover change scenarios and their effect at the watershed level by coupling the SWAT model with a multi-objective genetic algorithm, that takes into consideration the minimization of nutrient loading, sediment yield due to erosion at the watershed outlet, the effects on regional water resources, while maximizing biomass production. The optimal control model will help further the understanding of the environmental impacts of cultivating biofuel feedstocks and is intended to aid policy makers and stakeholders when making decisions to increase feedstock production.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::5e40d8bdc1252eb45a20c3638eb404ac&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::5e40d8bdc1252eb45a20c3638eb404ac&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2016 United StatesAuthors: Fontichiaro, Kristin;handle: 2027.42/117499
Writen for practitioner audience ; Provides practitioner-friendly advice on how to develop a makerspace plan and learning activities that are sustainable even with low budgets. ; This project was made possible in part by the Institute of Museum and Library Services RE-05-15-0021-15. ; http://deepblue.lib.umich.edu/bitstream/2027.42/117499/1/tl-sustaining-makerspace.pdf ; Description of tl-sustaining-makerspace.pdf : Main article
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::f57d189b66a058c3d3c1aeea640d20fc&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::f57d189b66a058c3d3c1aeea640d20fc&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2014 United StatesPublisher:Scholar Commons Authors: Faheem, Muhammad;Catalytic conversion of biomass-derived oxygenates to fuels and value-added chemicals is a promising strategy in the search for renewable and sustainable energy sources. Most relevant catalytic processes are carried out in an aqueous environment using supported transition metal catalysts. The reaction network consists of multiple series and parallel pathways leading to formation of hydrogen, alkanes, and lighter oxygenates. The final product distribution ultimately depends on the sequence and competition of C−C, C−O, C−H, and O−H bonds scissions. Ethylene glycol (EG) is the simplest model molecule of various biomass-derived polyols that has a C:O stoichiometry of 1:1 and contains all relevant C−C, C−O, C−H, and O−H bonds. While the reaction mechanism of EG reforming is to some degree understood at the metal–gas interface, lack of a well-established methodology for describing the influence of a complex liquid phase on a reaction across a solid–liquid interface has hindered similar theoretical studies in an aqueous environment. In this dissertation, we show how first-principles calculations can be used for a systematic investigation of complex reaction pathways at a metal–water interface. We proposed a multistep strategy where the description of the influence of an aqueous environment on reaction kinetics and equilibria is successively refined. First, we developed a new computational approach for implicit solvation of periodic metal slabs by integrating planewave density functional theory (DFT) calculations with an implicit solvation model. Rapid convergence with size of the metal cluster and basis set was demonstrated for C−C cleavage in dehydrogenated EG at a Pt (111)/H2O interface. The method was then successfully applied for predicting experimentally reported CO frequency shifts in water at Pt (111)/H2O and Pd (111)/H2O interfaces. Next, we developed a hybrid quantum mechanics/molecular mechanics (QM/MM) method to allow an explicit description of water molecules at the metal–water interface, and applied it to ...
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
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description Publicationkeyboard_double_arrow_right Thesis 2010 United StatesAuthors: Alhajeri, Nawaf Salem;handle: 2152/ETD-UT-2010-05-934
text ; Transportation fleet emissions have a dominant role in air quality because of their significant contribution to ozone precursor and greenhouse gas emissions. Regulatory policies have emphasized improvements in vehicle fuel economy, alternative fuel use, and engine and vehicle technologies as approaches for obtaining transportation systems that support sustainable development. This study examined the air quality impacts of the partial electrification of the transportation fleet and the use of biofuels for the Austin Metropolitan Statistical Area under a 2030 vision of regional population growth and urban development using the Comprehensive Air Quality Model with extensions (CAMx). Different strategies were considered including the use of Plug-in Hybrid Electric Vehicles (PHEVs) with nighttime charging using excess capacity from electricity generation units and the replacement of conventional petroleum fuels with different percentages of the biofuels E85 and B100 along or in combination. Comparisons between a 2030 regional vision of growth assuming a continuation of current development trends (denoted as Envision Central Texas A or ECT A) in the Austin MSA and the electrification and biofuels scenarios were evaluated using different metrics, including changes in daily maximum 1-hour and 8-hour ozone concentrations, total area, time integrated area and total daily population exposure exceeding different 1-hour ozone concentration thresholds. Changes in ozone precursor emissions and predicted carbon monoxide and aldehyde concentrations were also determined for each scenario. Maximum changes in hourly ozone concentration from the use of PHEVs ranged from -8.5 to 2.2 ppb relative to ECT A. Replacement of petroleum based fuels with E85 had a lesser effect than PHEVs on maximum daily ozone concentrations. The maximum reduction due to replacement of 100% of gasoline fuel in light and heavy duty gasoline vehicles by E85 ranged from -2.1 to 2.8 ppb. The magnitude of the effect was sensitive to the biofuel ...
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2152/ETD-UT-2010-05-934&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2152/ETD-UT-2010-05-934&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 1994 United StatesPublisher:Washington : U.S. G.P.O. : For sale by the U.S. G.P.O., Supt. of Docs., Congressional Sales Office Authors: United States. Congress. Senate. Committee on Energy and Natural Resources.;Shipping list no.: 95-0048-P. ; Distributed to some depository libraries in microfiche. ; Includes bibliographical references. ; Microform. ; Mode of access: Internet.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2027/pst.000023480490&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2027/pst.000023480490&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Report 2020 United StatesPublisher:World Bank, Washington, DC Authors: Energy Sector Management Assistance Program;handle: 10986/34400
Energy storage is particularly well suited to developing countries’ power system needs. Developing countries frequently feature weak grids. These are characterized by poor security of supply, driven by a combination of insufficient, unreliable and inflexible generation capacity, underdeveloped or nonexistent grid infrastructure, a lack of adequate monitoring and controlequipment, and a lack of skilled human resources and adequate maintenance. In this context,energy storage can help enhance reliability. Deployed together with VRE, it can help displacecostly and polluting generation based on liquid fuels while increasing security of supply.Storage can also help defer and/or avoid the construction of new grid infrastructure
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10986/34400&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.euAccess RoutesGreen 0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10986/34400&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2002 United StatesPublisher:Department of Commerce/NOAA (United States) Authors: Lawford, R.; Huang, J.;The GEWEX Continental International Project (GCIP), which started in 1995 and completed in 2001, held its grand finale conference in New Orleans, LA in May 2002. Participants at this conference along with the scientists funded through the GCIP program are invited to contribute a paper to a special issue of Journal of Geophysical Research (JGR). This special JGR issue (called GCIP3) will serve as the final report on scientific research conducted by GCIP investigators. Papers are solicited on the following topical areas, but are not limited to, (1) water energy budget studies; (2) warm season precipitation; (3) predictability and prediction system; (4) coupled land-atmosphere models; (5) climate and water resources applications. The research areas cover observations, modeling, process studies and water resources applications.
add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::1da0089320c92e8e67f1696a099125f5&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
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For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Doctoral thesis 2024 SpainPublisher:Universitat Rovira i Virgili Authors: Yang, Luqi;This doctoral thesis focuses on tourism recovery, sustainability and future development under the influence of global industry crisis. Part I provides the introduction. Part II introduces the conceptual framework of three published theoretical papers. The first paper focuses on bibliometric studies of tourism and COVID-19 topics. The current state of the art reveals interdisciplinary research interests on crisis management, tourism sustainability and stakeholder collaborations. It also identifies underexplored topics on the social, environmental, cultural and governance dimensions of sustainable tourism and stresses the function of technology and innovation in helping sustainable governance and protocols. The second paper focuses on the thematic analysis of tourism sustainability and COVID-19 and highlights new growth potentials in high technologies utilization, strategic planning and management. The third paper focuses on the thematic analysis of China’s tourism recovery and resilience strategies. Measures related to tourism industrial reemployment, digitalization, nature, cultural heritages and dark tourism became important factors in the future development of China’s tourism. Part III introduces two empirical studies, with the fourth paper – panel data analysis upon cross-sectional sustainable performances of tourism and hospitality companies, in discovering their relationships with corporate financial performances when moderated by global industrial crises. It contributes to advancing our comprehension of the determinants influencing sustainability in the hospitality sector, with a nuanced understanding of how global industrial crises moderate these dynamics. The fifth paper was an empirical study on tourism sustainability and innovation – in finding the relationships between environmental innovation and tourism sustainable performances, financial performances, and how the relationships would be influenced under the global crisis lens. It has highlighted environmental innovation as a potential worthy investment and green transition opportunity, in dealing with global climate change, innovative capabilities in environmental management, and fulfillment of stakeholder social commitment. Part IV demonstrates the conclusions, implications, limitations and future research. Esta tesis doctoral se centra en la recuperación del turismo, la sostenibilidad y el desarrollo futuro bajo la influencia de la crisis de la industria global. La parte I proporciona la introducción. La Parte II presenta el marco conceptual de tres artículos teóricos publicados. El primer artículo se centra en estudios bibliométricos sobre turismo y temas de COVID-19. El estado actual del arte revela intereses de investigación interdisciplinarios sobre gestión de crisis, sostenibilidad del turismo y colaboraciones de partes interesadas. También identifica temas poco explorados sobre las dimensiones social, ambiental, cultural y de gobernanza del turismo sostenible y destaca la función de la tecnología y la innovación para ayudar a la gobernanza y los protocolos sostenibles. El segundo documento se centra en el análisis temático de la sostenibilidad del turismo y la COVID-19 y destaca nuevos potenciales de crecimiento en la utilización, la planificación estratégica y la gestión de altas tecnologías. El tercer artículo se centra en el análisis temático de las estrategias de recuperación y resiliencia del turismo de China. Las medidas relacionadas con el reempleo industrial del turismo, la digitalización, la naturaleza, los patrimonios culturales y el turismo oscuro se convirtieron en factores importantes en el desarrollo futuro del turismo de China. La Parte III presenta dos estudios empíricos, y el cuarto artículo es un análisis de datos de panel sobre el desempeño sostenible transversal de las empresas de turismo y hotelería, para descubrir sus relaciones con el desempeño financiero corporativo cuando está moderado por crisis industriales globales. El quinto documento fue un estudio empírico sobre la sostenibilidad y la innovación del turismo, para encontrar las relaciones entre la innovación ambiental y el desempeño sostenible del turismo, el desempeño financiero y cómo las relaciones se verían influenciadas bajo la lente de la crisis global. La Parte IV demuestra las conclusiones, implicaciones, limitaciones y futuras investigaciones. Aquesta tesi doctoral se centra en la recuperació del turisme, la sostenibilitat i el desenvolupament futur sota la influència de la crisi global de la indústria. La part I proporciona la introducció. La segona part presenta el marc conceptual de tres articles teòrics publicats. El primer article se centra en estudis bibliomètrics de turisme i temes de COVID-19. L'estat actual de l'art revela interessos de recerca interdisciplinaris sobre gestió de crisi, sostenibilitat turística i col·laboracions amb les parts interessades. També identifica temes poc explorats sobre les dimensions social, ambiental, cultural i de governança del turisme sostenible i subratlla la funció de la tecnologia i la innovació per ajudar a la governança i els protocols sostenibles. El segon article se centra en l'anàlisi temàtica de la sostenibilitat turística i la COVID-19 i destaca els nous potencials de creixement en la utilització de les altes tecnologies, la planificació estratègica i la gestió. El tercer article se centra en l'anàlisi temàtica de les estratègies de recuperació i resiliència turística de la Xina. Les mesures relacionades amb la reocupació industrial del turisme, la digitalització, la natura, els patrimonis culturals i el turisme fosc es van convertir en factors importants en el desenvolupament futur del turisme de la Xina. La part III introdueix dos estudis empírics, amb el quart article: anàlisi de dades de panells sobre el rendiment transversal transversal de les empreses de turisme i hostaleria, per descobrir les seves relacions amb els resultats financers de les empreses quan són moderades per les crisis industrials globals. El cinquè document va ser un estudi empíric sobre la sostenibilitat i la innovació del turisme: per trobar les relacions entre la innovació ambiental i els rendiments sostenibles del turisme, els resultats financers i com es veurien influenciades les relacions sota la lent de la crisi global. La part IV mostra les conclusions, implicacions, limitacions i investigacions futures.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=od_______296::24cce80710b9ccc31a576829b2769971&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=od_______296::24cce80710b9ccc31a576829b2769971&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Master thesis , Thesis 2015Embargo end date: 01 Dec 2015 CanadaPublisher:Graduate Studies Authors: Pauls, Jennifer Hamlet;handle: 11023/2652
A comprehensive model was developed to simulate gasification of pine sawdust in the presence of both air and steam. The proposed model was built upon the premise of an existing Aspen Plus-based biomass gasification model with select improvements. These include the addition of a temperature-dependent pyrolysis model, an updated hydrodynamic model, more extensive gasification kinetics and the inclusion of tar formation and reaction kinetics. The Aspen Plus process simulator was used in combination with a more extensive Fortran subroutine to appropriately model a Bubbling Fluidized Bed (“BFB”) gasifier. The validity of the model was compared on two fronts: Firstly, the accuracy of the model’s predictions in comparison with the actual experimental results; and secondly, the relative accuracy of the model prediction in comparison to the original base-model.
PRISM: University of... arrow_drop_down PRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: PRISM: University of Calgary Digital RepositoryPRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: PRISM: University of Calgary Digital RepositoryPRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: Bielefeld Academic Search Engine (BASE)add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.11575/prism/27785&type=result"></script>'); --> </script>
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more_vert PRISM: University of... arrow_drop_down PRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: PRISM: University of Calgary Digital RepositoryPRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: PRISM: University of Calgary Digital RepositoryPRISM: University of Calgary Digital RepositoryMaster thesis . 2015Data sources: Bielefeld Academic Search Engine (BASE)add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=10.11575/prism/27785&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 1976 United StatesPublisher:Washington : U.S. Govt. Print. Off. Authors: Library of Congress. Congressional Research Service.; Gulick, Frances.; United States. Congress. Senate. Committee on Interior and Insular Affairs.;Reuse of record except for individual research requires license from Congressional Information Service, Inc. ; At head of title: 94th Congress, 2d session. Committee print. ; CIS Microfiche Accession Numbers: CIS 77 S442-1 ; Includes bibliographical references. ; Microfiche. ; Mode of access: Internet.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2027/uc1.31210024740506&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=2027/uc1.31210024740506&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2014 United StatesPublisher:ScholarWorks@UTEP Authors: Vance, Rodney Wayne;With an increased demand for renewable energy production, especially the conversion of biomass to biofuels, perennial grasses are gaining interest as a renewable source of biofuel feedstocks. Identifying the trade-offs between bioenergy crop cultivation and nutrient runoff, erosion, and water requirements will be important as the demand for these crops continues to grow. The primary objective of this study is develop an integrated optimal control model that estimates the potential effects on water quality and demand and soil erosion from cultivating switchgrass and other perennial grasses instead of conventional crops at the watershed scale. The Soil and Water Assessment Tool is used to model these land use changes. In this research, we developed an optimization method based on genetic algorithms to evaluate different land cover change scenarios and their effect at the watershed level by coupling the SWAT model with a multi-objective genetic algorithm, that takes into consideration the minimization of nutrient loading, sediment yield due to erosion at the watershed outlet, the effects on regional water resources, while maximizing biomass production. The optimal control model will help further the understanding of the environmental impacts of cultivating biofuel feedstocks and is intended to aid policy makers and stakeholders when making decisions to increase feedstock production.
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::5e40d8bdc1252eb45a20c3638eb404ac&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::5e40d8bdc1252eb45a20c3638eb404ac&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2016 United StatesAuthors: Fontichiaro, Kristin;handle: 2027.42/117499
Writen for practitioner audience ; Provides practitioner-friendly advice on how to develop a makerspace plan and learning activities that are sustainable even with low budgets. ; This project was made possible in part by the Institute of Museum and Library Services RE-05-15-0021-15. ; http://deepblue.lib.umich.edu/bitstream/2027.42/117499/1/tl-sustaining-makerspace.pdf ; Description of tl-sustaining-makerspace.pdf : Main article
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You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::f57d189b66a058c3d3c1aeea640d20fc&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eu0 citations 0 popularity Average influence Average impulse Average Powered by BIP!
more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.All Research productsarrow_drop_down <script type="text/javascript"> <!-- document.write('<div id="oa_widget"></div>'); document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=dedup_wf_002::f57d189b66a058c3d3c1aeea640d20fc&type=result"></script>'); --> </script>
For further information contact us at helpdesk@openaire.eudescription Publicationkeyboard_double_arrow_right Article 2014 United StatesPublisher:Scholar Commons Authors: Faheem, Muhammad;Catalytic conversion of biomass-derived oxygenates to fuels and value-added chemicals is a promising strategy in the search for renewable and sustainable energy sources. Most relevant catalytic processes are carried out in an aqueous environment using supported transition metal catalysts. The reaction network consists of multiple series and parallel pathways leading to formation of hydrogen, alkanes, and lighter oxygenates. The final product distribution ultimately depends on the sequence and competition of C−C, C−O, C−H, and O−H bonds scissions. Ethylene glycol (EG) is the simplest model molecule of various biomass-derived polyols that has a C:O stoichiometry of 1:1 and contains all relevant C−C, C−O, C−H, and O−H bonds. While the reaction mechanism of EG reforming is to some degree understood at the metal–gas interface, lack of a well-established methodology for describing the influence of a complex liquid phase on a reaction across a solid–liquid interface has hindered similar theoretical studies in an aqueous environment. In this dissertation, we show how first-principles calculations can be used for a systematic investigation of complex reaction pathways at a metal–water interface. We proposed a multistep strategy where the description of the influence of an aqueous environment on reaction kinetics and equilibria is successively refined. First, we developed a new computational approach for implicit solvation of periodic metal slabs by integrating planewave density functional theory (DFT) calculations with an implicit solvation model. Rapid convergence with size of the metal cluster and basis set was demonstrated for C−C cleavage in dehydrogenated EG at a Pt (111)/H2O interface. The method was then successfully applied for predicting experimentally reported CO frequency shifts in water at Pt (111)/H2O and Pd (111)/H2O interfaces. Next, we developed a hybrid quantum mechanics/molecular mechanics (QM/MM) method to allow an explicit description of water molecules at the metal–water interface, and applied it to ...
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more_vert add ClaimPlease grant OpenAIRE to access and update your ORCID works.This Research product is the result of merged Research products in OpenAIRE.
You have already added works in your ORCID record related to the merged Research product.This Research product is the result of merged Research products in OpenAIRE.
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