Hydraulic fracturing of unconventional oil/gas shales has changed the energy landscape of
the US Recovery of hydrocarbons from tight, hydraulically fractured shales is a highly …

All materials can suffer from environmental degradation; the rate and extent of degradation
depend on the details of the material composition and structure as well as the environment …

We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

Solvents are crucial components in specialty chemical and pharmaceutical industries and in
electrochemical and photoelectrochemical processes, and are increasingly being used in …

A wet mixing process is proposed for filled rubber composites with a high silica loading to
overcome the drawbacks of high energy consumption and workplace contamination of the …

Understanding the dissolution of silicate glasses and minerals from atomic to macroscopic
levels is a challenge with major implications in geoscience and industry. One of the main …

We present the development of a ReaxFF reactive force field for Na/Si/O/H interactions,
which enables reactive molecular dynamics simulation of the sodium silicate–water …

Reactive molecular dynamics simulations have been used to simulate the chemical
mechanical polishing (CMP) process of silica glass surfaces with the ceria (111) and (100) …

The presence of leachable ions in multicomponent silicate glasses complicates the
understanding of their surface structure and chemistry under a humid or aqueous …

The continuous development and improvement of interatomic potential models for oxide
glasses have made classical molecular dynamics a powerful computational technique …