The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …

An in-depth review of the available experimental and molecular simulation studies of CO2
diffusion in H2O, which is a central property in important industrial and environmental …

Viscosity is an extremely important property for ion transport and wettability of electrolytes.
Easy access to viscosity values and a deep understanding of this property remain …

The ability to predict transport properties (eg, diffusivity, viscosity, and conductivity) is one of
the primary benefits of molecular simulation. Although most studies focus on the accuracy of …

The rate of water flow through hydrophobic nanocapillaries is greatly enhanced as
compared to that expected from macroscopic hydrodynamics. This phenomenon is usually …

Despite increasing demand in the manipulation of nanoscale objects for next generation
biological and industrial processes, there is a lack of methods for reliable separation …

Provides hands-on knowledge enabling students of and researchers in chemistry, biology,
and engineering to perform molecular simulations This book introduces the fundamentals of …

The bulk viscosity of molecular models of gases and liquids is determined by molecular
simulations as a combination of a dilute gas contribution, arising due to the relaxation of …

Thermodynamic and kinetic properties are of critical importance for the applicability of
computational models to biomolecules such as proteins. Here we present an extensive …

The violation of the Stokes-Einstein (SE) relation D~(η/T)− 1 between the shear viscosity η
and the translational diffusion constant D at temperature T is of great importance for …