Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake
Abstract
The coarse-grained model FFpvap reproduces the experimental activity coefficient of water in tetramethylammonium chloride solutions over a wide range of concentrations, with a hundred-fold gain in computing efficiency with respect to atomistic models.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2017
- Source ID
- 10.1039/c7cp02281f
Entities
People
- Chance Miller
- Jibao Lu
- Valeria Molinero
Organizations
- United States Army
- United States Army Research Laboratory
- University of Utah
- Yusuf Hamied Department of Chemistry