scholarly journals Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulations

2005 ◽  
Vol 122 (12) ◽  
pp. 124109 ◽  
Author(s):  
Ethan A. Mastny ◽  
Juan J. de Pablo
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Density Of States ◽  
Direct Calculation ◽  
Solid Liquid

scholarly journals Monte Carlo simulations of electron transport in 4H-SiC using the DFT-calculated density of states

2021 ◽  
Author(s):  
Janusz Wozny ◽  
Andrii Kovalchuk ◽  
Zbigniew Lisik ◽  
Jacek Podgorski ◽  
Piotr Bugalski ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Monte Carlo ◽  
Electron Transport ◽  
Monte Carlo Simulations ◽  
Electric Fields ◽  
Density Of States ◽  
Electron Mobility ◽  
Crucial Issue ◽  
Calculated Density ◽  
Correct Calculation

AbstractWe carry out Monte Carlo simulations of electron transport in 4H-silicon carbide (4H-SiC) based on the numerically calculated density of states (DOS) to obtain the electron mobility at low electric fields. From the results, it can be concluded that a correct calculation of the DOS requires a very dense wavevector k-mesh when low electron kinetic energies are considered. The crucial issue is the numerical efficiency of the DOS calculation. We investigate the scaling efficiency when different numbers of cores are used.

Crystallization of liquids in the vicinity of a solid

1981 ◽  
Vol 34 (1) ◽  
pp. 1
Author(s):  
JE Lane ◽  
TH Spurling
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Adsorbed Layer ◽  
Liquid Interface ◽  
Spherically Symmetric ◽  
Present Evidence ◽  
Ensemble Monte Carlo ◽  
Solid Liquid Interface ◽  
Solid Liquid

We present evidence, gained from grand ensemble Monte Carlo simulations of the solid/liquid interface, that an adsorbed layer of spherically symmetric liquid particles can have a crystal-like structure even if the solid phase is structureless.

Monte Carlo Simulations of Thin Hydrocarbon Films: Composition Heterogeneity and Structure at the Solid–Liquid and Liquid–Vapor Interfaces

Langmuir ◽  
2014 ◽  
Vol 30 (11) ◽  
pp. 3086-3094 ◽  
Author(s):  
Sara Wenzel ◽  
Hannah Nemec ◽  
Kelly E. Anderson ◽  
J. Ilja Siepmann
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hydrocarbon Films ◽  
Solid Liquid ◽  
Liquid Vapor

Simulations of glasses: multiscale modeling and density of states Monte-Carlo simulations

2006 ◽  
Vol 32 (3-4) ◽  
pp. 175-184 ◽  
Author(s):  
J. Ghosh ◽  
B. Y. Wong ◽  
Q. Sun ◽  
F. R. Pon ◽  
R. Faller
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Multiscale Modeling ◽  
Density Of States
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