Related Experiment Video
Updated: Jul 4, 2026
Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer
Sudip Roy1, Tamer M Ataol, Florian Müller-Plathe
1Eduard-Zintl Institut für Anorganische and Physikalische Chemie, Technische Universität Darmstadt, Petersenstr.-20, 64287 Darmstadt, Germany. s.roy@theo.chemie.tu-darmstadt.de
Abstract:
Atomistic molecular dynamics simulations have been performed on heptyl phosphonic acid (HPA) to understand the dynamic hydrogen bonding network in the liquid phase. HPA is a phosphonic-acid functionalized alkane (heptane) and a model compound for one of the promising polymers for high temperature (>100 degrees C) fuel cell polymer electrolyte membranes. For the simulation, a force field for this molecule has been generated with the help of quantum chemical calculations and optimized by simplex algorithm. The force field has been validated against experimentally measured properties, for example, density and self-diffusion constant. From molecular dynamics simulations conducted at different temperatures, we have confirmed the hypothesis of dynamic hydrogen bond network formation in this material.
