To understand the origin of transmembrane potentials, formation of transient pores, and the movement of anions and cations across lipid membranes, we have performed systematic atomistic molecular dynamics simulations of palmitoyl-oleoyl-phosphatidylcholine (POPC) lipids. A double bilayer setup was employed and different transmembrane potentials were generated by varying the anion (Cl-) and cati...

The paper is devoted to the homogenization of porous piezoelectric materials saturated by electrically inert fluid. The solid part of a representative volume element consists of the piezoelectric skeleton with embedded conductors. The pore fluid in the periodic structure can constitute a single connected domain, or an array of inclusions. Also the conducting parts are represented by several mut...

Periodic mesoporous hydridosilica, PMHS, is shown for the first time to function as both a host and a mild reducing agent toward noble metal ions. In this archetypical study, PMHS microspheres react with aqueous Ag(I) solutions to form Ag(0) nanoparticles housed in different pore locations of the mesostructure. The dominant reductive nucleation and growth process involves SiH groups located wit...

We present a fully coupled pore-network/free-flow model providing pore-scale insight into drying processes. solve the Navier–Stokes equations with component transport in free-flow region, to dynamic two-phase, two-component pore-network (PNM) porous domain. The multi-physics allows temporally resolve processes in-between capillary equilibrium states. All simulations are non-isothermal and use p...