Simple, self-assembling, single-site model amphiphile for water-free simulation of lyotropic phases

TL;DR

This paper introduces a simple, self-assembling, single-site amphiphile model for water-free simulation of lyotropic phases, enabling large-scale mesoscopic studies with minimal computational resources.

Contribution

The authors develop a novel, non-specific, single-site amphiphile model that self-assembles into lyotropic phases without explicit solvent, a first in the literature.

Findings

Model rapidly self-assembles into diverse lyotropic phases

Enables large-scale simulations with modest resources

Represents a tunable packing parameter affecting aggregate curvature

Abstract

Computationally, low-resolution coarse-grained models provide the most viable means for simulating the large length and time scales associated with mesoscopic phenomena. Moreover, since lyotropic phases in solution may contain high solvent to amphiphile ratio, implicit solvent models are appropriate for many purposes. By modifying the well-known Gay-Berne potential with an imposed uni-directionality and a longer range, we have come to a simple single-site model amphiphile that can rapidly self-assemble to give diverse lyotropic phases without the explicit incorporation of solvent particles. The model represents a tuneable packing parameter that manifests in the spontaneous curvature of amphiphile aggregates. Apart from large scale simulations (e.g. the study of self-assembly, amphiphile mixing, domain formation etc.) this novel, non-specific model may be useful for suggestive pilot projects with modest computational resources. No such self-assembling, single-site amphiphile model has been reported previously in the literature to the best of our knowledge.