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Updated: Jul 31, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
A model for predicting contaminant removal by adsorption within the International Space Station water processor: 1.
J L Bulloch1, D W Hand, J C Crittenden
1Department of Civil and Environmental Engineering, Michigan Technological University, Houghton 49931-1295, USA.
Abstract:
A thermodynamic model is developed to predict adsorption equilibrium in the International Space Station water processor's multifiltration beds. The model predicts multicomponent adsorption equilibrium behavior using single-component isotherm parameters and fictitious components representing the background matrix. The fictitious components are determined by fitting total organic carbon and tracer isotherms with the ideal adsorbed solution theory. Multicomponent isotherms using a wastewater with high surfactant and organic compound concentrations are used to validate the equilibrium description on a coconut-shell-based granular activated carbon (GAC), coal-based GAC, and a polymeric adsorbent.
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