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cond-mat.soft2023
Predicting Ion Sequestration in Charged Polymers with the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
Jared McDonald, Michael R. von Spakovsky, William T. Reynolds
The steepest-entropy-ascent quantum thermodynamic framework is used to investigate the effectiveness of multi-chain polyethyleneimine-methylenephosphonic acid in sequestering rare-…
cond-mat.soft2023★ 2 cited
Predicting Polymer Brush Behavior in Solvents using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
Jared McDonald, Michael R. von Spakovsky, William T. Reynolds
The steepest-entropy-ascent quantum thermodynamic (SEAQT) framework is utilized to study the effects of temperature on polymer brushes. The brushes are represented by a discrete en…