Molecular Simulation: Phase equilibria and confined systems

1999 ◽  
pp. 2-11 ◽  
Author(s):  
Keith E. Gubbins
Keyword(s):  
Phase Equilibria ◽  
Molecular Simulation ◽  
Confined Systems

Molecular Simulation of Phase Equilibria for Water−Methane and Water−Ethane Mixtures

1998 ◽  
Vol 102 (44) ◽  
pp. 8865-8873 ◽  
Author(s):  
Jeffrey R. Errington ◽  
Georgios C. Boulougouris ◽  
Ioannis G. Economou ◽  
Athanassios Z. Panagiotopoulos ◽  
Doros N. Theodorou
Keyword(s):  
Phase Equilibria ◽  
Molecular Simulation

Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation

2007 ◽  
Vol 33 (9-10) ◽  
pp. 861-869 ◽  
Author(s):  
Y. Houndonougbo ◽  
K. Kuczera ◽  
B. Subramaniam ◽  
B.B. Laird
Keyword(s):  
Carbon Dioxide ◽  
Phase Equilibria ◽  
Transport Properties ◽  
Molecular Simulation

Development of a force field for molecular simulation of the phase equilibria of perfluoromethylpropyl ether

2002 ◽  
Vol 100 (2) ◽  
pp. 265-272 ◽  
Author(s):  
H.-C. LI ◽  
C. MCCABEL ◽  
S. T. CUI ◽  
P. T. CUMMINGS ◽  
H. D. COCHRAN
Keyword(s):  
Phase Equilibria ◽  
Force Field ◽  
Molecular Simulation

Molecular Simulation of Polymer Crystallization under Chain and Space Confinements

2021 ◽  
Author(s):  
Yongqiang Ming ◽  
Zhiping Zhou ◽  
Tongfan Hao ◽  
Yijing Nie
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Melting Temperature ◽  
Molecular Simulation ◽  
Polymer Crystallization ◽  
Confined Systems ◽  
Simulation Results

The polymer crystallization under chain and space confinements are studied by Monte Carlo simulation. Simulation results show that the crystallinity and melting temperature of confined systems increase with the increase...

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