Appraisal of Isosteric Heat of Lennard-Jones with Tunable Softness & Mie (14,7) Fluids via Simulation Method

Haghighi, Behrouz; Passandideh-Fard, Mohammad; Haghighi, Behrad; Sokhanvaran, Vahid; Shadman, Muhammad; Haghighi, Behzad

doi:10.22036/pcr.2024.442918.2481

Appraisal of Isosteric Heat of Lennard-Jones with Tunable Softness & Mie (14,7) Fluids via Simulation Method

Document Type : Regular Article

Authors

Behrouz Haghighi ¹

Mohammad Passandideh-Fard ²

Behrad Haghighi ³

Vahid Sokhanvaran ⁴

Muhammad Shadman ⁵

Behzad Haghighi ⁴

¹ Department of Mechanical and Industrial Engineering, University of Toronto

² Department of Mechanical Engineering, Ferdowsi University of Mashhad

³ Department of Mechanical Engineering, Vali-e-Asr University of Rafsanjan

⁴ Department of Chemistry, University of Neyshabur

⁵ Physical Chemistry Group, Department of Chemistry, Faculty of Science, University of Zanjan , P.O.Box 45195-313, Zanjan, Iran.

https://doi.org/10.22036/pcr.2024.442918.2481

Abstract

This study presents the implementation of distinct fluid-fluid and wall-fluid interaction potentials to investigate the adsorption behavior of methane on a graphite surface. The Lennard-Jones (LJ) family of potentials with tunable softness and the Mie potential were utilized for fluid-fluid pair interactions, while Crowell-Steele (10-4) and Steele (10-4-3) potentials were employed for wall-fluid interactions. A parameter denoted as α was introduced to modulate the strength of wall-fluid attractions within the Steele (10-4-3) potential, enabling a transition from purely repulsive to strongly attractive wall-fluid interactions.

Grand canonical Monte Carlo (GCMC) simulations were conducted to compute the isosteric heat of adsorption of methane on a graphite surface. These simulations were performed using an in-house Mathematica® code, which effectively incorporated the α parameter and accurately delineated fluid-fluid and wall-fluid interaction potentials. The results demonstrate precise estimation of the isosteric heat of adsorption, thereby validating the separation of interaction types and the efficacy of the proposed methodology.

Graphical Abstract