Partial molar properties from single molecular dynamics simulations

In this manuscript, we show how to compute partial molar properties (e.g. partial molar volumes, energies, and enthalpies) of fluid mixtures from single Molecular Dynamics simulations in the microcanonical or canonical ensemble, using only relatively simple post-processing of trajectories. The method uses least squares linear regression of...

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...

On the validity of the Stokes–Einstein relation for various water force fields

The translational self-diffusion coefficient and the shear viscosity of water are related by the fractional Stokes–Einstein relation. We report extensive novel molecular dynamics simulations for the self-diffusion coefficient and the shear viscosity of water. The SPC/E and TIP4P/2005 water models are used in the temperature range 220–560 K...

Finite-size effects of Kirkwood–Buff integrals from molecular simulations

The modelling of thermodynamic properties of liquids from local density fluctuations is relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory connects the microscopic structure of isotropic liquids with macroscopic properties such as partial derivatives of activity coefficients, partial molar volumes and...

Atomic Resolution Monitoring of Cation Exchange in CdSe-PbSe Heteronanocrystals during Epitaxial Solid?Solid?Vapor Growth

Here, we show a novel solid?solid?vapor (SSV) growth mechanism whereby epitaxial growth of heterogeneous semiconductor nanowires takes place by evaporation-induced cation exchange. During heating of PbSe-CdSe nanodumbbells inside a transmission electron microscope (TEM), we observed that PbSe nanocrystals grew epitaxially at the expense of CdSe...