Proposal for a semibatch reactor model refinement suitable for its optimal geometry searching

2015 ◽  
Author(s):  
Lubomir Macku ◽  
David Novosad
Keyword(s):  
Reactor Model ◽  
Model Refinement ◽  
Optimal Geometry ◽  
Semibatch Reactor

Improved Sampling Strategies for Protein Model Refinement based on Molecular Dynamics Simulation

2020 ◽  
Author(s):  
Lim Heo ◽  
Collin Arbour ◽  
Michael Feig
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structure Prediction ◽  
Protein Structures ◽  
Conformational Space ◽  
Dynamics Simulation ◽  
Model Refinement ◽  
Protein Model ◽  
Lower Accuracy ◽  
Simulation Based

Protein structures provide valuable information for understanding biological processes. Protein structures can be determined by experimental methods such as X-ray crystallography, nuclear magnetic resonance (NMR) spectroscopy, or cryogenic electron microscopy. As an alternative, in silico methods can be used to predict protein structures. Those methods utilize protein structure databases for structure prediction via template-based modeling or for training machine-learning models to generate predictions. Structure prediction for proteins distant from proteins with known structures often results in lower accuracy with respect to the true physiological structures. Physics-based protein model refinement methods can be applied to improve model accuracy in the predicted models. Refinement methods rely on conformational sampling around the predicted structures, and if structures closer to the native states are sampled, improvements in the model quality become possible. Molecular dynamics simulations have been especially successful for improving model qualities but although consistent refinement can be achieved, the improvements in model qualities are still moderate. To extend the refinement performance of a simulation-based protocol, we explored new schemes that focus on an optimized use of biasing functions and the application of increased simulation temperatures. In addition, we tested the use of alternative initial models so that the simulations can explore conformational space more broadly. Based on the insight of this analysis we are proposing a new refinement protocol that significantly outperformed previous state-of-the-art molecular dynamics simulation-based protocols in the benchmark tests described here. <br>

Research reactor model for isotope production based on the design of VVER-440 reactors

Kerntechnik ◽  
2020 ◽  
Vol 85 (2) ◽  
pp. 105-108
Author(s):  
A. Terekhova ◽  
A. Mahdi ◽  
R. Zykova
Keyword(s):  
Research Reactor ◽  
Isotope Production ◽  
Reactor Model

scholarly journals Using field observations to inform thermal hydrology models of permafrost dynamics with ATS (v0.83)

2015 ◽  
Vol 8 (4) ◽  
pp. 3235-3292 ◽  
Author(s):  
A. L. Atchley ◽  
S. L. Painter ◽  
D. R. Harp ◽  
E. T. Coon ◽  
C. J. Wilson ◽  
...  
Keyword(s):  
Carbon Sink ◽  
Thermal Response ◽  
Field Measurements ◽  
Early Summer ◽  
Active Layer Thickness ◽  
Earth System ◽  
Model Refinement ◽  
System Models ◽  
Developed Surface ◽  
Earth System Models

Abstract. Climate change is profoundly transforming the carbon-rich Arctic tundra landscape, potentially moving it from a carbon sink to a carbon source by increasing the thickness of soil that thaws on a seasonal basis. However, the modeling capability and precise parameterizations of the physical characteristics needed to estimate projected active layer thickness (ALT) are limited in Earth System Models (ESMs). In particular, discrepancies in spatial scale between field measurements and Earth System Models challenge validation and parameterization of hydrothermal models. A recently developed surface/subsurface model for permafrost thermal hydrology, the Advanced Terrestrial Simulator (ATS), is used in combination with field measurements to calibrate and identify fine scale controls of ALT in ice wedge polygon tundra in Barrow, Alaska. An iterative model refinement procedure that cycles between borehole temperature and snow cover measurements and simulations functions to evaluate and parameterize different model processes necessary to simulate freeze/thaw processes and ALT formation. After model refinement and calibration, reasonable matches between simulated and measured soil temperatures are obtained, with the largest errors occurring during early summer above ice wedges (e.g. troughs). The results suggest that properly constructed and calibrated one-dimensional thermal hydrology models have the potential to provide reasonable representation of the subsurface thermal response and can be used to infer model input parameters and process representations. The models for soil thermal conductivity and snow distribution were found to be the most sensitive process representations. However, information on lateral flow and snowpack evolution might be needed to constrain model representations of surface hydrology and snow depth.

scholarly journals Improving the W Coating Uniformity by a COMSOL Model-Based CVD Parameter Study for Denser Wf/W Composites

Metals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 1089
Author(s):  
Leonard Raumann ◽  
Jan Willem Coenen ◽  
Johann Riesch ◽  
Yiran Mao ◽  
Daniel Schwalenberg ◽  
...  
Keyword(s):  
Relative Density ◽  
Gas Flow ◽  
Chemical Vapor ◽  
Process Time ◽  
Parameter Study ◽  
Reactor Model ◽  
Production Route ◽  
Coating Uniformity ◽  
Hydrogen Retention ◽  
Return Lead

Tungsten (W) has the unique combination of excellent thermal properties, low sputter yield, low hydrogen retention, and acceptable activation. Therefore, W is presently the main candidate for the first wall and armor material for future fusion devices. However, its intrinsic brittleness and its embrittlement during operation bears the risk of a sudden and catastrophic component failure. As a countermeasure, tungsten fiber-reinforced tungsten (Wf/W) composites exhibiting extrinsic toughening are being developed. A possible Wf/W production route is chemical vapor deposition (CVD) by reducing WF6 with H2 on heated W fabrics. The challenge here is that the growing CVD-W can seal gaseous domains leading to strength reducing pores. In previous work, CVD models for Wf/W synthesis were developed with COMSOL Multiphysics and validated experimentally. In the present article, these models were applied to conduct a parameter study to optimize the coating uniformity, the relative density, the WF6 demand, and the process time. A low temperature and a low total pressure increase the process time, but in return lead to very uniform W layers at the micro and macro scales and thus to an optimized relative density of the Wf/W composite. High H2 and low WF6 gas flow rates lead to a slightly shorter process time and an improved coating uniformity as long as WF6 is not depleted, which can be avoided by applying the presented reactor model.

scholarly journals A New Model for the Stochastic Point Reactor: Development and Comparison with Available Models

Energies ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 955
Author(s):  
Alamir Elsayed ◽  
Mohamed El-Beltagy ◽  
Amnah Al-Juhani ◽  
Shorooq Al-Qahtani
Keyword(s):  
Kinetic Model ◽  
Differential Equations ◽  
Test Cases ◽  
System Of Differential Equations ◽  
Reactor Model ◽  
Time System ◽  
New Model ◽  
Reactor Dynamics ◽  
Mean And Variance ◽  
The Mean

The point kinetic model is a system of differential equations that enables analysis of reactor dynamics without the need to solve coupled space-time system of partial differential equations (PDEs). The random variations, especially during the startup and shutdown, may become severe and hence should be accounted for in the reactor model. There are two well-known stochastic models for the point reactor that can be used to estimate the mean and variance of the neutron and precursor populations. In this paper, we reintroduce a new stochastic model for the point reactor, which we named the Langevin point kinetic model (LPK). The new LPK model combines the advantages, accuracy, and efficiency of the available models. The derivation of the LPK model is outlined in detail, and many test cases are analyzed to investigate the new model compared with the results in the literature.

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