Membrane fouling remains a tremendous obstacle in the implementation of membrane
technology, which has motivated the use of a wide range of experimental techniques to …

Chemical engineering is being rapidly transformed by the tools of data science. On the
horizon, artificial intelligence (AI) applications will impact a huge swath of our work, ranging …

py-MCMD, an open-source Python software, provides a robust workflow layer that manages
communication of relevant system information between the simulation engines NAMD and …

A generalized data scheme for transferable classical force fields used in molecular
simulations, ie molecular dynamics and Monte Carlo simulation, is presented. The data …

Generating simulation-ready molecular models for the LAMMPS molecular dynamics (MD)
simulation software package is a difficult task and impedes the more widespread and …

Direct optimization against experimental condensed-phase properties concerning small
organic molecules still represents the most reliable way to calibrate the empirical …

1. Background Molecular simulation has emerged as an important sub-field of chemical
engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the …

The change in the transport properties (ie, water diffusivity, shear viscosity, etc.) when
adding salts to water has been used to classify ions as either being chaotropic or …

Most polar solvent molecules are unstable toward electrode materials used in Li-based
batteries. Solid electrolytes and ionic liquids are far more stable; however, they have …

We demonstrate how the recently developed Python-based Molecular Simulation and
Design Framework (MoSDeF) can be used to perform molecular dynamics screening of …