3DRISM Bridge Functional for the Aqueous Solutions of Carbon Nanomaterials

TL;DR

This paper introduces a new bridge functional for 3DRISM equations, improving predictions of water structure around carbon nanomaterials in aqueous solutions, validated through molecular simulations.

Contribution

A novel exponential bridge functional for 3DRISM equations tailored for aqueous carbon nanomaterials, enhancing accuracy in structural predictions.

Findings

Accurately predicts the first peak position of water oxygen DDF.

Improves prediction of the first peak height of water oxygen DDF.

Correctly models water hydrogen DDF near carbon nanotubes.

Abstract

In the paper a bridge functional for the closure relation of the three-dimensional reference interaction model (3DRISM) equations is proposed. The effectiveness of the bridge for the aqueous solutions of the carbon nanomaterials is tested. In the paper two classes of systems are investigated: (i) infinitely diluted aqueous solutions of the Lennard-Jones (LJ) spheres and (ii) infinitely diluted aqueous solution of the carbon nanotubes(CNT). The bridge functional is fitted to the molecular simulation data. It is shown that for all the investigated systems the bridge functional can be approximated by the exponential function which depends only on the solute/solvent size ratio. It is shown that by using the proposed bridge functional is possible (i) to predict accurately the position of the first peak of the water oxygen density distribution function (DDF) around the solute, (ii) to improve the accuracy of the predictions of the first peak's height of the water oxygen DDF around the solute (iii), to predict correctly the water hydrogen DDF behavior in the vicinity of the CNT.