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Principal component analysis (PCA) is used to reduce the dimensionalities of high dimensional datasets in a variety of research areas. For example, biological macromolecules, such as proteins, exhibit many degrees of freedom, allowing them to adopt intricate structures and exhibit complex functions by undergoing large conformational changes. Therefore, molecular simulations of and experiments on proteins generate a large number of structure variations in high dimensional space. PCA and many PCA-related methods have been developed to extract key features from such structural data, and these approaches have been widely applied for over 30 years to elucidate macromolecular dynamics. This review mainly focuses on the methodological aspects of PCA and related methods, and their applications for investigating protein dynamics.

Efficient design of wave energy converters requires an accurate understanding of expected loads and responses during the deployment lifetime of a device. A study has been conducted to better understand best-practices for prediction of design responses in a wave energy converter. A case-study was performed in which a simplified wave energy converter was analyzed to predict several important device design responses. The application and performance of a full long-term analysis, in which numerical simulations were used to predict the device response for a large number of distinct sea states, was studied. Environmental characterization and selection of sea states for this analysis at the intended deployment site were performed using principle-components analysis. The full long-term analysis applied here was shown to be stable when implemented with a relatively low number of sea states and convergent with an increasing number of sea states. As the number of sea states utilized in the analysis was increased, predicted response levels did not change appreciably. However, uncertainty in the response levels was reduced as more sea states were utilized.

Abstract Using the method of hot-wall epitaxy, layers of n-type CdTe and CdS doped with indium were grown on monocrystalline BaF 2 and SrF 2 substrates, respectively. Typical electron concentrations of up to 2 × 10 17 cm −3 in CdTe and 3 × 10 18 cm −3 in CdS were obtained. At room temperature we measured mobilities of 600 cm 2 /Vs for CdTe and 230 cm 2 /Vs for CdS. The mobility of some samples increased exponentially with temperature in the temperature range of 300 to 100 K. This effect can be explained by means of a grain boundary model. However, in other samples bulk scattering mechanisms play a significant role for temperatures lower than 100 K. The mobility as a function of grain size was also investigated. For the characterization of carrier traps in the CdTe films we performed deep level transient spectroscopy measurements. We found six different defect levels in the upper half of the forbidden gap. It was determined that the concentration of the defects and their distribution with depth away from the interface in heterojunction diodes were a function of the growth conditions. Using temperatures of only 350 K we were able to reduce the concentration of two of the defects in the CdTe layers.

Acoustic resonances in combustion systems like central heating boilers prohibit further technological advances in these systems. The design and construction is obstructed by acoustic problems because they are largely misunderstood, in spite of our increase in knowledge over the last decades. The flame often acts as an active element in the acoustic field, because the flame transfer function of acoustic waves has a large amplitude at low frequencies. Current models of the phase of the flame transfer function of Bunsen-type flames, based on kinematic behavior of the flame dynamics, completely miss the experimentally observed phase, unless the measured flow field is used in the model. In the current paper we analyze numerical results of the flame dynamics, flow field and flame transfer function found with a 2D detailed numerical model of the flow and structure of the flame on a multiple-slit burner. The model is validated with experiments of the flame dynamics (using chemiluminescence), flow dynamics (using PIV) and flame transfer function (using OH luminescence for the heat release fluctuations and heated wire probe for the acoustic distortions) on exactly the same configuration. A very good agreement is found which indicates the importance of predicting all the influences of the flow on the flame and vise-versa.

This paper presents the results of a study on the non-isothermal laminar flow and heat transfer of oil with Newtonian and viscoplastic rheologies. Heat exchange with the surrounding environment leads to the formation of a near-wall zone of viscoplastic fluid. As the flow proceeds, the transformation of a Newtonian fluid to a viscoplastic state occurs. The rheology of the Shvedoff–Bingham fluid as a function of temperature is represented by the effective molecular viscosity apparatus. A numerical solution to the system of equations of motion and heat transfer was obtained using the Semi-Implicit Method for Pressure-Linked Equations (SIMPLE) algorithm. The calculated data are obtained at Reynolds number Re from 523 to 1046, Bingham number Bn from 8.51 to 411.16, and Prandl number Pr = 45. The calculations’ novelty lies in the appearance of a “stagnation zone” in the near-wall zone and the pipe cross-section narrowing. The near-wall “stagnation zone” is along the pipe’s radius from r/R = 0.475 to r/R = 1 at Re = 523, Bn = 411.16, Pr = 45, u1 = 0.10 m/s, t1 = 25 °C, and tw = 0 °C. The influence of the heat of phase transition of paraffinic oil on the development of flow and heat transfer characteristics along the pipe length is demonstrated.

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations have been carried out to model the scattering of hyperthermal (15 kcal/mol) CO(2) on the surfaces of two common imidazolium based room-temperature ionic liquids (RTILs) [bmim][BF4] and [bmim][Tf2N]. Good agreement was achieved in comparison with experiment. The [bmim][BF4] surface is found to be more absorptive of CO(2) than [bmim][Tf2N], which leads to greater loss in translational energy and less rotational excitation of CO(2)'s that scatter from [bmim][BF4]. These differences are found to result from a interplay of differences in the structure of the interface and the strength of interactions that depend on anion identity. Our results also suggest that CO(2) interacts strongly with ionic species on the RTIL surfaces due to the large induced dipole moments on CO(2) during the collisions. The inclusion of electronic polarization is critical in determining the final rotational excitation of CO(2) compared to results from an MM model with fixed charge.

Three inducers were designed to avoid cavitation instabilities. This was accomplished by avoiding the interaction of tip cavity with the leading edge of the next blade. The first one was designed with extremely larger leading edge sweep, the second and third ones were designed with smaller incidence angle by reducing the inlet blade angle or increasing the design flow rate, respectively. The inducer with larger design flow rate has larger outlet blade angle to obtain sufficient pressure rise. The inducer with larger sweep could suppress the cavitation instabilities in higher flow rates more than 95% of design flow coefficient, owing to weaker tip leakage vortex cavity with stronger disturbance by backflow vortices. The inducer with larger outlet blade angle could avoid the cavitation instabilities at higher flow rates, owing to the extension of the tip cavity along the suction surface of the blade. The inducer with smaller inlet blade angle could avoid the cavitation instabilities at higher flow rates, owing to the occurrence of the cavity first in the blade passage and its extension upstream. The cavity shape and suction performance were reasonably simulated by three dimensional CFD computations under the steady cavitating condition, except for the backflow vortex cavity. The difference in the growth of cavity for each inducer is explained from the difference of the pressure distribution on the suction side of the blades.

AbstractThis paper presents a numerical model, which quantitatively demonstrates that ablation and partial recondensation of the dopant precursor layer are some of the dominating physical processes in laser doping (LD) of crystalline silicon. Our pulsed LD process uses a line focused laser beam, enabling the creation of solar cell emitters without the generation of dislocations, if the width w of the short axis of the line focus is w < 10 μm. The concentration profiles of the dopant atoms strongly depend on the pulse energy density Ep, the pulse to pulse separation Δx and the number of laser scans Ns. By comparing measured with modeled concentration profiles, we are able to evaluate the ablation width as well as the amount of the ablated precursor layer. In case of a sputtered phosphorus precursor layer, the ablation width wa is wa = 6 μm, whereas the width of the molten silicon layer wm is wm = 5 μm. The model also explains the dependence of experimental dopant concentration profiles on the number of subsequent laser scans Ns and pulse to pulse separation Δx. Copyright © 2010 John Wiley & Sons, Ltd.