Publication Date

3-2026

Document Type

Article

Publication Title

The Journal of Chemical Physics

Volume

164

Issue

9

DOI

10.1063/5.0306932

Abstract

For a gas–solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface coverage dynamics by coupling the Langmuir adsorption model with compressible fluctuating hydrodynamics. To this end, we derive a thermodynamically consistent mass–energy update scheme that accounts for how the mass and energy variables in the gas and surface subsystems should be updated according to the changes in the number of molecules of each species in each subsystem due to adsorption and desorption events. By performing a stochastic analysis for the ideal Langmuir model and the full hydrodynamic system, we analytically confirm that our mass–energy update scheme captures thermodynamic equilibrium predicted by equilibrium statistical mechanics. We find that an internal energy correction term is needed, which is attributed to the difference in the mean kinetic energy of gas molecules colliding with the surface from that computed from the Maxwell–Boltzmann distribution. By performing an equilibrium simulation study for an ideal gas mixture of CO and Ar, with CO undergoing reversible adsorption, we validate our overall simulation method and implementation.

Comments

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Hyun Tae Jung, Hyungjun Kim, Alejandro L. Garcia, Andrew J. Nonaka, John B. Bell, Ishan Srivastava, and Changho Kim. "Thermodynamically Consistent Incorporation of the Langmuir Adsorption Model into Compressible Fluctuating Hydrodynamics" The Journal of Chemical Physics (2026) and may be found at: https://doi.org/10.1063/5.0306932

Department

Physics and Astronomy

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