There is an increasing interest in the amorphous states of metal–organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced melt–quenching, ball milling, irradiation, etc. They exhibit useful physical chemical properties, distinct from those achievable crystalline states, along with greater ease processing, intrinsic ...

We investigate the reorientation dynamics of water at 300 K in solutions of magnesium sulfate and cesium chloride from classical atomistic molecular dynamics simulations using the "simple water model with four sites and negative Drude polarizability" (SWM4-NDP) and accompanying ion models; for SO4(2-), we derive SWM4-NDP-compatible parameters. Results indicate that pairs of ions have a cooperat...

A Monte Carlo simulation study of water and hydrocarbons aiming at understanding the degradation of polyethylene cable insulation is presented. Atomistic simulations of water, hydrocarbons and ions are presented. The SPC/E and TraPPE potential functions are used. The equilibrium distributions and clustering of water in vapour and in hydrocarbons was investigated using Gibbs-ensemble Monte-Carlo...

Developing accurate models of water for use in computer simulations is important for the study of many chemical and biological systems, including lipid bilayer self-assembly. The large temporal and spatial scales needed to study such self-assembly have led to the development and application of coarse-grained models for the lipid-lipid, lipid-solvent, and solvent-solvent interactions. Unfortunat...

We report the spontaneous dimerization process of the full-length Aβ42 proteins in water by using unguided, fully atomistic, explicit-water molecular dynamics simulations. Based on the thermodynamic analysis, we demonstrate that Aβ42 dimerization in water occurs via a two-step nucleation-accommodation mechanism driven by water-induced force and by protein internal force, respectively.

For atomistic material models, global minimization gives the wrong qualitative behaviour; a theory of equilibrium solutions needs to be defined in different terms. In this paper, a concept based on gradient flow evolutions, to describe local minimization for simple atomistic models based on the Lennard-Jones potential, is presented. As an application of this technique, it is shown that an atomi...

Epitaxy is the growth of a thin film on a substrate in which the crystal properties of the film are inherited from those of the substrate. Because of the wide range of relevant length and time scales, multiscale mathematical models have been developed to describe epitaxial growth. This presentation describes atomistic, island dynamics and continuum models. Island dynamics models are multiscale ...