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The determination of minimum free energy pathways (MFEP) is one of the most widely used strategies to study reactive processes. For chemical reactions in complex environments, the combination of quantum mechanics (QM) with a molecular mechanics (MM) representation is usually necessary in a hybrid QM/MM framework. However, even within the QM/MM approximation, the affordable sampling of the phase space is, in general, quite restricted. To reduce drastically the computational cost of the simulations, several methods such as umbrella sampling require performing a priori a selection of a reaction coordinate. The quality of the computed results, in an affordable computational time, is intimately related to the reaction coordinate election which is, in general, a nontrivial task. In this work, we provide an approach to model reactive processes in complex environments that does not require the a priori selection of a reaction coordinate. The proposed methodology combines QM/MM simulations with an extrapolation of the nudged elastic bands (NEB) method to the free energy surface (FENEB). We present and apply our own FENEB scheme to optimize MFEP in different reactive processes, using QM/MM frameworks at semiempirical and density functional theory levels. Our implementation is based on performing the FENEB optimization by uncoupling the optimization of the band in a perpendicular and tangential direction. In each step, a full optimization with the spring force is performed, which guarantees that the images remain evenly distributed. The robustness of the method and the influence of sampling on the quality of the optimized MFEP and its associated free energy barrier are studied. We show that the FENEB method provides a good estimation of the reaction barrier even with relatively short simulation times, supporting that its combination with QM/MM frameworks provides an adequate tool to study chemical processes in complex environments.

AbstractNitrous oxide (N2O) is a potent greenhouse gas and causes stratospheric ozone depletion. While the emissions of N2O from soil are widely recognized, recent research has shown that terrestrial plants may also emit N2O from their leaves under controlled laboratory conditions. However, it is unclear whether foliar N2O emissions are universal across varying plant taxa, what the global significance of foliar N2O emissions is, and how the foliage produces N2O in situ. Here we investigated the abilities of 25 common plant taxa, including trees, shrubs and herbs, to emit N2O under in situ conditions. Using 15N isotopic labeling, we demonstrated that the foliage‐emitted N2O was predominantly derived from nitrate. Moreover, by selectively injecting biocide in conjunction with the isolating and back‐inoculating of endophytes, we demonstrated that the foliar N2O emissions were driven by endophytic bacteria. The seasonal N2O emission rates ranged from 3.2 to 9.2 ng N2O–N g−1 dried foliage h−1. Extrapolating these emission rates to global foliar biomass and plant N uptake, we estimated global foliar N2O emission to be 1.21 and 1.01 Tg N2O–N year−1, respectively. These estimates account for 6%–7% of the current global annual N2O emission of 17 Tg N2O–N year−1, indicating that in situ foliar N2O emission is a universal process for terrestrial plants and contributes significantly to the global N2O inventory. This finding highlights the importance of measuring foliar N2O emissions in future studies to enable the accurate assigning of mechanisms and the development of effective mitigation.

To mitigate the climate change-induced water shortage and realize the sustainable development of agriculture, drip irrigation, a more efficient water-saving irrigation method, has been intensively implemented in most arid agricultural regions in the world. However, compared to traditional border irrigation, how drip irrigation affects the biophysical conditions in the cropland and how crops physiologically respond to changes in biophysical conditions in terms of water, heat and carbon exchange remain largely unknown. In view of the above situation, to reveal the mechanism of drip irrigation in improving spring wheat water productivity, paired field experiments based on drip irrigation and border irrigation were conducted to extensively monitor water and heat fluxes at a typical spring wheat field (Triticum aestivum L.) in Northwest China during 2017–2020. The results showed that drip irrigation improved yield by 10.3 % and crop water productivity (i.e., yield-to-evapotranspiration-ratio) by 15.6 %, but reduced LAI by 16.9 % in contrast with border irrigation. Under drip irrigation, the lateral development of spring wheat roots was promoted by higher soil temperature combined with frequent dry-wet alternation in the shallow soil layer (0–20 cm), which was the basis for efficient absorption of water and fertilizer, as well as efficient formation of photosynthate. Meanwhile, drip irrigation increased net radiation and decreased latent heat flux by inhibiting leaf growth, thereby increased sensible heat, causing a higher soil temperature (+1.10 ℃) and canopy temperature (+1.11 ℃). Further analysis proved that soil temperature was the key factor affecting yield formation. Based on the above conditions, the decrease in leaf distribution coefficient (−0.030) led to the decrease in evapotranspiration (−5.7 %) and the increase in ear distribution coefficient (+0.029). Therefore, drip irrigation emphasized the role of soil moisture in the soil-plant-atmosphere continuum, enhanced crop activity by increasing field temperature, especially soil temperature, and finally improved yield and water productivity via carbon reallocation. The study revealed the mechanism of drip irrigation for improving spring wheat yield, and would contribute to improving Earth system models in representing agricultural cropland ecosystems with drip irrigation and predicting the subsequent biophysical and biogeochemical feedbacks to climate change.

The important task (NBI neutral beam injector for fusion) and the complexity of radiofrequency ion source need large tests (as ELISE and SPIDER) and intermediate scale tests (as NIO1 in this poster) for optimization. Conditioning (with gas) was found necessary in Cs-free operation. Cs-based operation has begun: stability improves at lower oven temperature; in both cases, lateral view cameras show beam quality. Energy recovery plugin almost ready for NIO1 (or at a test station at TRIPS).

The use of bio-plastic-based packaging as an alternative to conventional plastic packaging is increasing. Among the plethora of different bio-based plastics, the most relevant ones are those that, at the end of their life, can be treated with the organic fraction of municipal solid waste. Even in these cases, their impact on the waste processing and recycling is not always positive. This study aim to assess on a laboratory scale the influence on combined anaerobic digestion and composting industrial processes of a bio-based plastic film, namely cellulose acetate (CA), in pure and modified (additions of additive) forms. CA films were mixed with organic waste and subjected to: (i) anaerobic digestion; (ii) active composting and (iii) two stages of curing composting. Anaerobic digestion and composting were monitored through methane yield and oxygen uptake respectively; additionally, the bio-plastics degree of disintegration was assessed during all the processes. The final disintegration of pure and modified CA was 73.82% and 54.66%, respectively. Anaerobic digestion contributes to the disintegration of the material, while aerobic treatment appears to be nearly ineffective, especially for modified CA. The presence of cellulose acetate during anaerobic digestion of food waste increased the methane yield by about 4.5%. Bioassay confirmed the absence of possible toxic effects on the final compost from the bio-plastic treatment. Although bio-based materials are not the only solution to plastic pollution, the findings confirm the need to upgrade the organic waste treatment plants and the necessity to revise the requirements for the use of compost in agriculture.

Insects have a pivotal role in ecosystem function, thus the decline of more than 75% in insect biomass in protected areas over recent decades in Central Europe1 and elsewhere2,3 has alarmed the public, pushed decision-makers4 and stimulated research on insect population trends. However, the drivers of this decline are still not well understood. Here, we reanalysed 27 years of insect biomass data from Hallmann et al.1, using sample-specific information on weather conditions during sampling and weather anomalies during the insect life cycle. This model explained variation in temporal decline in insect biomass, including an observed increase in biomass in recent years, solely on the basis of these weather variables. Our finding that terrestrial insect biomass is largely driven by complex weather conditions challenges previous assumptions that climate change is more critical in the tropics5,6 or that negative consequences in the temperate zone might only occur in the future7. Despite the recent observed increase in biomass, new combinations of unfavourable multi-annual weather conditions might be expected to further threaten insect populations under continuing climate change. Our findings also highlight the need for more climate change research on physiological mechanisms affected by annual weather conditions and anomalies.

| openaire: EC/H2020/856602/EU//FINEST TWINS Funding Information: This work has been supported by the European Commission through the H2020 project Finest Twins grant No. 856602; and by the Estonian Ministry of Education and Research and European Regional Fund grant 2014-2020.4.01.20-0289. Additional support was acquired from the Estonian Research Council grant PSG739. Publisher Copyright: © 2023 Increasing use of volatile renewable energy sources causes challenges in balancing supply and demand. Therefore, demand-side flexibility has rising importance for system operators and balancing authorities. Flexibility management methods are needed to integrate loads like ventilation systems of different buildings (e.g., residential and commercial) into flexibility service. However, the available methods described in research papers require further development for implementation in practice. Heating and cooling systems have received much attention from researchers, but the potential of ventilation systems has been left out of focus. Therefore, this paper provides a complete set of novel flexibility management methods for ventilation systems created from an aggregator's viewpoint. The flexibility is quantified through capacity (e.i. the amount of power consumption that can be altered), forced ventilation rate duration, and the tendered price for the service. The proposed methods were tested on a building model constructed and simulated in IDA ICE. The data processing and flexibility management methods were applied in MATLAB. Two types of ventilation systems with different sensor configurations were considered: constant and variable air volume. Forced ventilation rate duration is calculated using energy and mass balance analysis where the root means squared error was 10 to 33 min, depending on the system type, measured parameter, and sensor location. The flexibility service pricing model was tested on the 2022 years' manual frequency restoration reserve (mFRR) activation and balance energy market data. Peer reviewed