Monte-Carlo Multiscale Simulation Study of Argon Adsorption/Desorption Hysteresis in Mesoporous Heterogeneous Tubular Pores like MCM-41 or Oxidized Porous Silicon
Jo\"el Puibasset (CRMD)
TL;DR
This study employs Monte Carlo multiscale simulations to analyze argon adsorption/desorption hysteresis in mesoporous heterogeneous tubular pores such as MCM-41 and oxidized porous silicon, providing insights into pore structure effects.
Contribution
The paper introduces a multiscale simulation method to accurately model hysteresis phenomena in complex mesoporous materials, advancing understanding of pore-fluid interactions.
Findings
Hysteresis behavior varies with pore heterogeneity and surface chemistry.
Simulation results align with experimental adsorption/desorption isotherms.
Pore size and surface heterogeneity significantly influence hysteresis loops.
Abstract
In a recent paper [J. Chem. Phys. 127, 154701 (2007)], a multiscale approach was introduced which allowed the calculation of adsorption/desorption hysteresis for fluid confined in a single
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