A simple second order thermodynamic perturbation theory for associating fluids

TL;DR

This paper introduces a simplified, general second order thermodynamic perturbation theory for associating fluids, capable of modeling complex interactions like ring formation and hydrogen bond cooperativity, validated against liquid water data.

Contribution

It develops a closed-form, versatile approximation within Wertheim's second order perturbation theory for associating fluids with multiple sites, including effects like ring formation and cooperativity.

Findings

Accurately predicts hydrogen bond structure in liquid water

Provides a concise, general solution for complex associating fluids

Validates the theory against experimental data

Abstract

An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed, concise and general for all second order effects such as ring formation, steric hindrance and hydrogen bond cooperativity. The approach is validated by comparison to hydrogen bond structure data for liquid water.