Transport Properties of Fluids: Methodology and Force Field Improvement using Molecular Dynamics Simulations

Knowledge on transport properties of fluids is of great interest for process<br/>and product design development in the chemical, food, pharmaceutical, and<br/>biotechnological industry. In the past few decades, molecular simulation has<br/>become a powerful tool to calculate these properties. In this context, Molecular<br/>Dynamics (MD) is...

Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit. It is therefore essential to correct diffusivities computed from Molecular Dynamics simulations for finite-size effects. We present a comprehensive review on finite-size effects of diffusion coefficients...