Short grafted chains: Monte Carlo simulations of a model for monolayers of amphiphiles

TL;DR

This paper uses Monte Carlo simulations to explore phase behavior of a coarse-grained amphiphile monolayer model, revealing phase diagrams and effects of chain stiffness.

Contribution

It introduces a new simulation approach for amphiphile monolayers, modeling molecules as Lennard-Jones chains with variable stiffness and analyzing phase transitions.

Findings

Identified disordered and ordered phases in the model.

Calculated phase diagrams for different conditions.

Discussed the impact of chain stiffness on phase behavior.

Abstract

We present Monte Carlo simulations of a coarse-grained model for Langmuir monolayers of amphiphile molecules on a polar substrate. The molecules are modelled as chains of Lennard-Jones beads, with one slightly larger end bead confined in a planar surface. They are simulated in continuous space under conditions of constant pressure, using a simulation box of variable size and shape. The model exhibits a disordered phase (corresponding to the liquid expanded phase), and various ordered phases (corresponding to the condensed phases) with different types of tilt. We calculate the phase diagrams and characterize the different phases and phase transitions. The effect of varying the chain stiffness is also discussed.