Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …

The chemical composition of small organic molecules is often very similar to amino acid side
chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular …

The history of the Monte Carlo for complex chemical systems Towhee open source Monte
Carlo molecular simulation tool is discussed. A proof is given that the Widom insertion …

On the occasion of the AIChE's 100th anniversary, we review the status of molecular
dynamics simulation. The development of molecular dynamics has been highly …

This work presents the molecular simulation program ms2 that is designed for the
calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small …

While we could argue that the goals of modelling fluid phase equilibria have not changed
greatly since the time of van der Waals, there is little doubt that the systems of interest have …

Digitalization is about data and how they are used. This has always been a key topic in
applied thermodynamics. In the present work, the influence of the current wave of …

Full article: Direct molecular NVT simulation of the isobaric heat capacity, speed of sound and
Joule–Thomson coefficient Skip to Main Content Taylor and Francis Online homepage Taylor …

Published under the auspices of both IUPAC and its affiliated body, the International
Association of Chemical Thermodynamics (IACT), this book will serve as a guide to …

The shear viscosity of organic liquids is very important for industrial applications. This paper
focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures …