An Integral Equation Theory for Two Dimensional Molecular Fluids

Yagi, Tomoaki; Sato, Hirofumi

doi:10.1246/cl.180344

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2018

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“…In particular, an integral equation theory for polyatomic molecular liquids called reference site interaction model (RISM) has been successfully applied to obtain structural and thermodynamic properties of various chemicals and biological systems . The 2D versions of RISM equation were proposed and applied to the planar dumbbell fluid . Comparison with Monte Carlo simulations showed very good agreement.…”

Section: Introductionmentioning

confidence: 99%

A simple model of planar membrane: An integral equation investigation

Yagi

Sato

2018

J Comput Chem

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A simple model of a lipid membrane, a binary mixture of saturated lipids and unsaturated lipids, was studied using an integral equation theory. The planar membrane is modeled as mixture of linear and bent molecules in two-dimensional space, and site-site radial distribution function, Kirkwood-Buff (KB) integral and related quantities were computed over the whole range of the molar fraction to understand their mixing behavior. We found that a close packing of linear molecules is enhanced as the fraction of bent molecules increases, but a long range correlation between the linear molecules is weakened. A high concentration of linear molecules promotes the demixing of linear molecules and bent molecules, and enhances the long range correlation between molecules. This implies that, the higher the concentration of linear molecules, the larger clusters tend to be formed.

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Section: Introductionmentioning

confidence: 99%