The simulation of different membrane of high-temperature proton exchange membrane fuel cells

<p dir="ltr">We designed and simulated different structured membranes for high-temperature proton exchange membrane fuel cells (HT-PEMFCs). The dataset contains molecular simulation files in the GROMACS (.gro) file format. Each GRO file provides molecular structure information, including atomic coordinates, velocities, and system dimensions, representing various polymer blends and asymmetric membrane configurations.</p><p dir="ltr">The simulations were performed using molecular dynamics (MD) techniques to investigate the hydrogen-bonding interactions and structural stability of polybenzimidazole (PBI) and poly(vinylpyrrolidone)-polyethersulfone (PVP-PES) blends under hydrated conditions. These membranes were computationally modeled to analyze their proton conduction pathways, intermolecular interactions, and overall structural coherence under operating conditions relevant to HT-PEMFC applications.</p><p dir="ltr">The GRO files correspond to distinct polymer compositional ratios, specifically PBI, PVP-PES, and their blends at different proportions, to systematically study the impact of compositional asymmetry on membrane performance. Results from these simulations have been discussed comprehensively in our related publication titled "Unlocking Advanced Proton Exchange Membrane Functionality Through Asymmetric Design and Advanced Manufacturing." Further details, including experimental validation and analysis, can be found in the manuscript</p>