The study of the electrochemical catalyst conversion of renewable electricity and carbon
oxides into chemical fuels attracts a great deal of attention by different researchers. The …

Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …

The scientific community is focused on the development of inexpensive and high-performing
membrane materials for proton exchange membrane (PEM) fuel cells (FCs). The major …

The effective mobility of hydroxide, chloride and fluoride ions is reported in various anion
exchange membranes (AEM) with a backbone of polysulfone (PSU) or poly (2, 6-dimethyl-1 …

Ion-containing polymers have continued to be an important research focus for several
decades due to their use as an electrolyte in energy storage and conversion devices …

By means of dissipative particle dynamics (DPD) and Monte Carlo (MC) simulations, we
explored geometrical, transport, and sorption properties of hydrated Nafion-type …

We present a coarse-grained model of the acid form of Nafion membrane that explicitly
includes proton transport. This model is based on a soft-core bead representation of the …

Atomistic and first-principles molecular dynamics simulations are employed to investigate
the structure formation in a hydrated Nafion membrane and the solvation and transport of …

Coarse-grained molecular dynamics simulations, reported in this article, elucidate the self-
assembly of semiflexible ionomer molecules into cylindrical bundle-like aggregates …

Using dissipative particle dynamics (DPD), we simulate nanoscale segregation, water
diffusion, and proton conductivity in hydrated sulfonated polystyrene (sPS). We employ a …