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 Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra

2021 ◽  
Vol 9 ◽  
Author(s):  
I. Nezbeda
Keyword(s):  
Hydrogen Bonding ◽  
Short Range ◽  
Equations Of State ◽  
Dipole Interaction ◽  
Marginal Effect ◽  
Associating Fluids ◽  
Primitive Model ◽  
Bonding Structure ◽  
Bonding Interaction ◽  
Model Fluids

Dipolar versions of two qualitatively different types of simple short range model fluids which exhibit the phenomenon of hydrogen bonding and which could thus serve as a reference in equations of state for associating fluids have been considered: the primitive model of water descending from the TIP4P model and the fluid of hard tetrahedra. The hydrogen bonding structure exhibited by the latter model results from purely repulsive interactions whereas in the first model the “hydrogen bonding interaction” is explicitly incorporated in the model. Since the water molecules bear a strong dipole moment, the effect of the added dipole-dipole interaction on the structure of the two short-range models is therefore examined considering them both in the full and screened dipole-dipole modifications. It is found that the hydrogen bonding structure in the primitive model resulting from the site-site interactions is so strong that the additional dipole-dipole interaction has only a marginal effect on its structure and contributes thus only to the internal energy. On the contrary, even only a weak dipole-dipole interaction destroys the original hydrogen bonding structure of the hard tetrahedron fluid; to preserve it, a screened dipole-dipole interaction has to be used in the equation of state development.

Phase Equilibria of Hydrogen Bonding Fluid in a Slit Pore with Broken Symmetry

2015 ◽  
Vol 28 (3) ◽  
pp. 288-294 ◽  
Author(s):  
Xiao-yu Liu ◽  
Jiang-tao Li ◽  
Fang Gu ◽  
Hai-jun Wang
Keyword(s):  
Hydrogen Bonding ◽  
Phase Equilibria ◽  
Broken Symmetry ◽  
Slit Pore ◽  
Hydrogen Bonding Fluid
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