Effective modelling of adsorption monolayers built of complex molecules

TL;DR

This paper introduces an efficient algorithm for modeling adsorption monolayers of complex molecules, capable of handling arbitrary shapes and determining saturated packing properties, improving upon previous shape-specific methods.

Contribution

It presents a versatile algorithm for modeling monolayers of complex molecules with arbitrary shapes, stopping at saturation, enabling detailed analysis of packing properties.

Findings

Determined mean saturated packing fractions for dimers and fibrinogen monolayers.

Enhanced modeling efficiency for complex molecular shapes.

Applicable to any surface-occupying molecule modeled by disks.

Abstract

Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises. This problem has already been solved for a very limited range of basic shapes. This study presents a solution that can be used for any molecule occupying the surface that can be modelled by any number of different disks. Additionally, the presented algorithm stops when there is no possibility to add another shape to the monolayer. This allows to study properties of fully saturated, two-dimensional random packings built of complex shapes. For instance, the presented algorithm has been used to determine the mean saturated packing fractions of monolayers built of dimers and fibrinogen.