Modeling the establishment of a saturated state of argon by molecular dynamics

2011 ◽  
Vol 8 (1) ◽  
pp. 172-181
Author(s):  
V.L. Malyshev ◽  
C.I. Mikhaylenko ◽  
E.F. Moiseeva
Keyword(s):  
Mathematical Modeling ◽  
Experimental Data ◽  
Molecular Dynamics ◽  
Equation Of State ◽  
Saturation State ◽  
Small Deviations ◽  
Lennard Jones ◽  
Wide Range ◽  
Molecular Dynamics Methods ◽  
Range Equation

Mathematical modeling of evaporation of liquid and condensation of gaseous argon is performed for small deviations from the saturation state. The simulation is performed using molecular dynamics methods, using the Lennard-Jones interaction potential. The thermodynamic parameters are calculated from the wide-range equation of state. The results of the calculations are compared with known experimental data.

scholarly journals Measurement of the sound velocity of shock compressed water

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Hua Shu ◽  
Jiangtao Li ◽  
Yucheng Tu ◽  
Junjian Ye ◽  
Junyue Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Equation Of State ◽  
Liquid Water ◽  
Diamond Anvil Cell ◽  
Quantum Molecular Dynamics ◽  
Laser Shock ◽  
Diamond Anvil ◽  
Ionization Processes ◽  
Sound Velocities

AbstractThe sound velocities of water in the Hugoniot states are investigated by laser shock compression of precompressed water in a diamond anvil cell. The obtained sound velocities in the off-Hugoniot region of liquid water at precompressed conditions are used to test the predictions of quantum molecular dynamics (QMD) simulations and the SESAME equation-of-state (EOS) library. It is found that the prediction of QMD simulations agrees with the experimental data while the prediction of SESAME EOS library underestimates the sound velocities probably due to its improper accounting for the ionization processes.

scholarly journals Equation of state for rhodium at high pressures

2021 ◽  
Vol 2057 (1) ◽  
pp. 012118
Author(s):  
K V Khishchenko
Keyword(s):  
Experimental Data ◽  
Numerical Simulation ◽  
Equation Of State ◽  
Internal Energy ◽  
Specific Volume ◽  
High Pressures ◽  
Thermodynamic Characteristics ◽  
Wide Range ◽  
Hydrodynamic Processes

Abstract An equation of state has been developed for rhodium in a wide range of changes in the specific volume and internal energy. The results of calculations of the thermodynamic characteristics of this metal are presented in comparison with the available experimental data at high pressures. This equation of state can be used in the numerical simulation of hydrodynamic processes under intense impulse influences on matter.

scholarly journals A hierarchical Bayesian framework for force field selection in molecular dynamics simulations

2016 ◽  
Vol 374 (2060) ◽  
pp. 20150032 ◽  
Author(s):  
S. Wu ◽  
P. Angelikopoulos ◽  
C. Papadimitriou ◽  
R. Moser ◽  
P. Koumoutsakos
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Force Field ◽  
Computational Cost ◽  
Md Simulations ◽  
Bayesian Framework ◽  
Underlying Structure ◽  
Hierarchical Bayesian ◽  
Wide Range ◽  
Selection Of

We present a hierarchical Bayesian framework for the selection of force fields in molecular dynamics (MD) simulations. The framework associates the variability of the optimal parameters of the MD potentials under different environmental conditions with the corresponding variability in experimental data. The high computational cost associated with the hierarchical Bayesian framework is reduced by orders of magnitude through a parallelized Transitional Markov Chain Monte Carlo method combined with the Laplace Asymptotic Approximation. The suitability of the hierarchical approach is demonstrated by performing MD simulations with prescribed parameters to obtain data for transport coefficients under different conditions, which are then used to infer and evaluate the parameters of the MD model. We demonstrate the selection of MD models based on experimental data and verify that the hierarchical model can accurately quantify the uncertainty across experiments; improve the posterior probability density function estimation of the parameters, thus, improve predictions on future experiments; identify the most plausible force field to describe the underlying structure of a given dataset. The framework and associated software are applicable to a wide range of nanoscale simulations associated with experimental data with a hierarchical structure.

Wide-range equation of state of water and steam: Simplified form

2011 ◽  
Vol 49 (2) ◽  
pp. 303-306 ◽  
Author(s):  
R. I. Nigmatulin ◽  
R. Kh. Bolotnova
Keyword(s):  
Equation Of State ◽  
State Of Water ◽  
Wide Range ◽  
Range Equation ◽  
Simplified Form
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