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physics.chem-ph2024
Model for Predicting Adsorption Isotherms and the Kinetics of Adsorption via Steepest-Entropy-Ascent Quantum Thermodynamics
Adriana Saldana-Robles, Cesar Damian, William T. Reynolds +1
This work outlines the foundations for being able to do a first-principle study of the adsorption process using the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework,…
physics.chem-ph2024
Steepest-Entropy-Ascent Framework for Predicting Arsenic Adsorption on Graphene Oxide Surfaces -- A Case Study
Adriana Saldana-Robles, Cesar Damian, Michael R. von Spakovsky +1
Water contamination by arsenic(V) constitutes a major public-health concern, underscoring the need for models that capture both equilibrium and transient adsorption behaviour. A fr…