Phase equilibria of associating fluids of spherical and chain molecules

1988 ◽  
Vol 9 (5) ◽  
pp. 769-779 ◽  
Author(s):  
G. Jackson ◽  
W. G. Chapman ◽  
K. E. Gubbins
Keyword(s):  
Phase Equilibria ◽  
Associating Fluids ◽  
Chain Molecules

Explicit consideration of spatial hydrogen bonding direction for activity coefficient prediction based on implicit solvation calculations

2017 ◽  
Vol 19 (31) ◽  
pp. 20367-20376 ◽  
Author(s):  
Wei-Lin Chen ◽  
Shiang-Tai Lin
Keyword(s):  
Hydrogen Bonding ◽  
Activity Coefficient ◽  
Phase Equilibria ◽  
Implicit Solvation ◽  
Associating Fluids ◽  
Explicit Consideration

Directional hydrogen bonding is introduced to implicit solvation calculations for improved prediction of solvation properties and phase equilibria of associating fluids.

scholarly journals Direct simulation of phase equilibria of chain molecules

1992 ◽  
Vol 4 (16) ◽  
pp. L255-L259 ◽  
Author(s):  
G C A M Mooij ◽  
D Frenkel ◽  
B Smit
Keyword(s):  
Phase Equilibria ◽  
Direct Simulation ◽  
Chain Molecules

Simulation of phase equilibria for chain molecules

1992 ◽  
Vol 97 (4) ◽  
pp. 2817-2819 ◽  
Author(s):  
Manuel Laso ◽  
Juan J. de Pablo ◽  
Ulrich W. Suter
Keyword(s):  
Phase Equilibria ◽  
Chain Molecules
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