Linking Theoretical and Simulation Approaches to Study Fluids in Nanoporous Media: Classical Molecular Dynamics and Density Functional Theory

TL;DR

This paper introduces a combined theoretical and simulation approach using density functional theory and molecular dynamics to efficiently study fluid behavior in nanopores, providing accurate structural insights without extensive bulk reservoir simulations.

Contribution

It presents a novel method linking DFT and MD to analyze fluids in nanopores, reducing computational costs and enabling detailed structural and dynamic studies.

Findings

Good agreement between DFT and MD results for density profiles.

Method effectively characterizes pure and mixed gases in nanopores.

Approach simplifies the study of confined fluids under bulk conditions.

Abstract

We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical calculation of fluid composition and density distribution in nanopore under specified thermodynamic conditions using DFT. Second, MD simulation of the confined system with obtained characteristics. Thus, we investigate an open system in a grand canonical ensemble. This method allows us to investigate both structural and dynamic properties of confined fluid at given bulk conditions and do not require computationally expensive simulation of bulk reservoir. In this work, we obtain equilibrium density profiles of pure methane, ethane and carbon dioxide and their binary mixtures in slitlike nanopores with carbon walls. Good agreement of structures obtained by theory and simulation confirms the applicability of the proposed method.