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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

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Resummed thermodynamic perturbation theory for central force associating potential. Multi-patch models.

Y V Kalyuzhnyi¹, H Docherty, P T Cummings

¹Institute for Condensed Matter Physics, Svientsitskoho 1, 79011 Lviv, Ukraine. yukal@icmp.lviv.ua

The Journal of Chemical Physics

|July 13, 2011

Summary

This study presents a new thermodynamic perturbation theory for associating fluids, accurately predicting properties of multi-patch systems. The theory accounts for blocking effects and shows good agreement with Monte Carlo simulations.

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Area of Science:

Physical Chemistry
Thermodynamics
Statistical Mechanics

Background:

Associating fluids are crucial in chemistry and biology.
Existing theories often simplify the bonding capabilities of molecules.
Modeling complex bonding interactions requires advanced theoretical frameworks.

Purpose of the Study:

To extend thermodynamic perturbation theory for associating fluids with multiply bondable sites.
To develop a theory for multi-patch hard-sphere models considering blocking effects.
To provide analytical expressions for thermodynamic properties.

Main Methods:

Developed a resummed thermodynamic perturbation theory.
Utilized a multi-patch hard-sphere model for associating fluids.
Incorporated blocking effects in the theoretical framework.
Derived closed-form analytical expressions for thermodynamic properties.

Main Results:

Presented analytical expressions for Helmholtz free energy, pressure, internal energy, and chemical potential.
The theory reduces to Wertheim's TPT in the limiting case of singly bondable sites.
Predictions show good agreement with Monte Carlo simulations for multiply bonded particles.

Conclusions:

The developed theory accurately predicts thermodynamic properties of associating fluids with multiple bonding sites.
The inclusion of blocking effects enhances the theory's predictive power.
This work provides a valuable tool for understanding complex fluid behavior.