Deformable hard particles particles confined in a disordered porous matrix

TL;DR

This study uses Monte Carlo simulations to explore how deformable, impenetrable particles behave within a disordered porous matrix, revealing that particle deformability significantly influences their static and dynamic properties.

Contribution

It introduces a model of deformable particles within a porous matrix, combining shape-changing capabilities with a Monte Carlo simulation approach, extending understanding of complex internal structures.

Findings

Deformability affects static properties like radial distribution functions.

Deformability influences dynamic behavior such as mean squared displacement.

The model provides insights into realistic deformable molecules like polymers.

Abstract

With suitably designed Monte Carlo simulations we have investigated the properties of mobile, impenetrable, yet deformable particles that are immersed into a porous matrix, the latter one realized via a frozen configuration of spherical particles. By virtue of a model put forward by Batista and Miller [Phys. Rev. Lett. {\bf 105}, 088305 (2010)] the fluid particles can change under the impact of their surrounding (i.e., either other fluid particles or the matrix) their shape within the class of ellipsoids of revolution; such a change in shape is related to an energy change which is fed into suitably defined selection rules in the deformation "moves" of the Monte Carlo simulations. This concept represents a simple, yet powerful model of realistic, deformable molecules with complex internal structures (such as dendrimers or polymers). For the evaluation of the properties of the system we have used the well-known quenched-annealed protocol (with its characteristic double average prescription) and have analysed the simulation data in terms of static properties (radial distribution function and aspect ratio distribution of the ellipsoids) and dynamic features (notably the mean squared displacement). Our data provide evidence that the degree of deformability of the fluid particles has a distinct impact on the aforementioned properties of the system.