3 papers
cond-mat.soft2025
Local ion environment in polyamide membranes revealed by molecular dynamics
Nathanael S. Schwindt, Anthony P. Straub, Michael F. Toney +1
In reverse osmosis (RO) and nanofiltration (NF) membranes, the polymer structure and interactions with solvent and solutes dictate the permeability and selectivity. However, these…
cond-mat.mes-hall2025
Molecular details and free energy barriers of ion de-coordination at elevated salinity and pressure and their consequences for membrane separations
Nathanael S. Schwindt, Razi Epsztein, Anthony P. Straub +2
Ion dehydration has been hypothesized to strongly influence separation performance in membrane systems and ion transport in nanoscale channels. However, the molecular details of io…
physics.chem-ph2024
Multiple Topology Replica Exchange of Expanded Ensembles (MT-REXEE) for Multidimensional Alchemical Calculations
Anika J. Friedman, Wei-Tse Hsu, Michael R. Shirts
Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To addr…