3 papers
cond-mat.mtrl-sci2026
Energy Eigenstates of Electrons, Magnons and Phonons in FeO (magnetite), MnFeO (jacobsite), and mixed Mn-Zn ferrites
Deepak Dhariwal, Michael R. von Spakovsky, William T. Reynolds
We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (FeO), jacobsite (MnFeO), and mixed manganese-zinc…
physics.chem-ph2025
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…
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,…