Reconstructing Interaction Potentials in Thin Films from Real-Space Images

TL;DR

This paper presents an inverse Monte Carlo method to reconstruct interaction potentials from real-space images, enabling the analysis of thin film properties and phase transitions that are difficult to measure directly.

Contribution

The paper introduces a novel inverse Monte Carlo approach to derive effective interaction potentials from real-space imaging data of thin films.

Findings

Successfully reconstructed interaction potentials from SFM images.

Predicted thermodynamic properties like heat capacity and critical temperature.

Validated the method on ethanol-water monomolecular films.

Abstract

We demonstrate that an inverse Monte Carlo approach allows to reconstruct effective interaction potentials from real-space images. The method is exemplified on monomolecular ethanol-water films imaged with scanning force microscopy (SFM), which provides the spatial distribution of the molecules. Direct Monte Carlo simulations with the reconstructed potential allow for obtaining characteristics of the system which are unavailable in the experiment, such as the heat capacity of the monomolecularly thin film, and for a prediction of the critical temperature of the demixing transition.