Molecular simulations of poly(2,5-benzimidazole): Effect of water concentration, phosphoric acid doping, and temperature on hydrogen bonding and vehicular diffusion

Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

(2011) Guillermo A. Ludueña et al.   CHEMISTRY OF MATERIALS

Proton-conducting membranes based on benzimidazole polymers for high-temperature PEM fuel cells. A chemical quest

(2010) Juan Antonio Asensio et al.   CHEMICAL SOCIETY REVIEWS

Computational chemistry and molecular simulations of phosphoric acid

(2010) Shuo Li et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Effects of hydration level, temperature, side chain and backbone flexibility of the polymer on the proton transfer in short-side-chain perfluorosulfonic acid membranes at low humidity conditions

(2010) Samad Ahadian et al.   JOURNAL OF MEMBRANE SCIENCE

Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane

(2010) Ram Devanathan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Probing Selected Morphological Models of Hydrated Nafion Using Large-Scale Molecular Dynamics Simulations

(2010) Craig K. Knox et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular simulations of neat, hydrated, and phosphoric acid-doped polybenzimidazoles. Part 1: Poly(2,2′-m-phenylene-5,5′-bibenzimidazole) (PBI), poly(2,5-benzimidazole) (ABPBI), and poly(p-phenylene benzobisimidazole) (PBDI)

(2010) Shuo Li et al.   POLYMER

Molecular dynamics simulation of microscopic structure and hydrogen bond network of the pristine and phosphoric acid doped polybenzimidazole

(2010) Suhua Zhu et al.   POLYMER

Nature of proton dynamics in a polymer electrolyte membrane, nafion: a first-principles molecular dynamics study

(2009) Yoong-Kee Choe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High temperature proton exchange membranes based on polybenzimidazoles for fuel cells

(2009) Qingfeng Li et al.   PROGRESS IN POLYMER SCIENCE

Ab initio study of surface-mediated proton transfer in polymer electrolyte membranes

(2008) A. Roudgar et al.   CHEMICAL PHYSICS LETTERS

Recent developments in proton exchange membranes for fuel cells

(2008) Ram Devanathan   Energy & Environmental Science

Nanophase segregation and water dynamics in hydrated Nafion: Molecular modeling and experimental validation

(2008) Kourosh Malek et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations

(2008) Shengting Cui et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water and phosphoric acid uptake of poly [2,5-benzimidazole] (ABPBI) membranes prepared by low and high temperature casting

(2008) Liliana A. Diaz et al.   JOURNAL OF POWER SOURCES