A method of solid–solid phase equilibrium calculation by molecular dynamics

2016 ◽  
Vol 28 (49) ◽  
pp. 495201 ◽  
Author(s):  
A V Karavaev ◽  
V V Dremov
Keyword(s):  
Molecular Dynamics ◽  
Phase Equilibrium ◽  
Solid Phase ◽  
Equilibrium Calculation ◽  
Solid Phase Equilibrium

Effects of Temperature and Solvent Properties on the Liquid–Solid Phase Equilibrium of γ-Pyrazinamide

2020 ◽  
Vol 65 (7) ◽  
pp. 3667-3678 ◽  
Author(s):  
Shengzhe Jia ◽  
Keke Zhang ◽  
Xuxing Wan ◽  
Zhenguo Gao ◽  
Junbo Gong ◽  
...  
Keyword(s):  
Phase Equilibrium ◽  
Solid Phase ◽  
Effects Of Temperature ◽  
Solid Phase Equilibrium ◽  
Solvent Properties

Numerical Study of the Phase Equilibria and Molecular Dynamics of Stiff-Chain Polymers in Solution

1991 ◽  
Vol 02 (01) ◽  
pp. 541-545
Author(s):  
MACIEJ WNEK ◽  
JOSEF K. MOŚCICKI
Keyword(s):  
Molecular Dynamics ◽  
Phase Equilibrium ◽  
Phase Equilibria ◽  
Shear Viscosity ◽  
Lattice Theory ◽  
Numerical Study ◽  
Equilibrium Calculation ◽  
Zero Shear Viscosity ◽  
Phase Mixing ◽  
Stiff Chain

The zero-shear viscosity and dielectric relaxation are studied numerically for several model solutions of polydisperse rods. The phase equilibrium calculation is based on the Warner-Flory lattice theory [1]. In the biphasic range of the solutions two different models of phase mixing are considered.

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