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Related Experiment Video

Updated: Jun 20, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

A molecular theory of liquid interfaces.

Andriy Kovalenko¹, Fumio Hirata

¹National Institute for Nanotechnology, National Research Council of Canada and Department of Mechanical Engineering, University of Alberta, W6-025, ECERF Bldg., 9107-116 Str., Edmonton, AB, T6G 2V4, Canada. andriy.kovalenko@nrc-cnrc.gc.ca

Physical Chemistry Chemical Physics : PCCP

|October 1, 2009

Summary

We present a new method to describe molecular fluid interfaces using an extended integro-differential equation. This approach accurately models liquid-vapor and liquid-liquid interfaces for polyatomic fluids like n-hexane and methanol.

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Area of Science:

Physical Chemistry
Statistical Mechanics
Fluid Dynamics

Background:

Understanding liquid interfaces is crucial in various chemical and physical processes.
Existing models often struggle to accurately describe the complex behavior of polyatomic molecular fluids at interfaces.
A microscopic description is needed for accurate predictions of interfacial properties.

Purpose of the Study:

To generalize the Lovett-Mow-Buff-Wertheim (LMBW) integro-differential equation for site-site density distributions in polyatomic fluids.
To develop a method for the microscopic description of liquid interfaces in molecular fluids and solutions.
To apply the developed method to study planar liquid-vapor and liquid-liquid interfaces.

Main Methods:

A site-site generalization of the LMBW integro-differential equation was proposed.
Inhomogeneous site-site direct correlation functions were constructed using nonlinear interpolation between homogeneous functions.
Site-site correlations for coexisting bulk phases were derived from the reference interaction site model (RISM) integral equation with a novel closure approximation.

Main Results:

The study successfully generalized the LMBW equation for polyatomic fluids.
The method provides a consistent microscopic description of molecular liquid interfaces.
Calculations for n-hexane and methanol demonstrated the ability to predict interfacial structures.

Conclusions:

The proposed method offers a robust framework for studying molecular liquid interfaces.
The approach accurately captures the structural properties of planar liquid-vapor and liquid-liquid interfaces.
This work advances the understanding of interfacial phenomena in molecular fluids and solutions.