Data for Enhanced Molecular Dynamics Simualtions of moving Ammonia/Ammonium across polyamide membrane
Abstract
Potential of mean force calculations for moving Ammonia (or Ammonium) across a polyamide membrane at charge configurations matching pH 5.5 and 10. Simulations are performed using Gromacs 2023. The dataset includes initial and final structure files for the PMF simulations for each case and processed data used for generating Figures in the "Understanding Ammonia Transport across Reverse Osmosis Membrane: Development of an Ammonia Partitioning and Transport (APT) Model" Github: https://github.com/subhamoymahajan/Ammonia_Polyamide_PMF/
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 21 February 2026
- Language
- EN
- Document type
- Dataset