Calculation of Diffusion Coefficients through Coarse-Grained Simulations Using the Automated-Fragmentation-Parametrization Method and the Recovery of Wilke–Chang Statistical Correlation-Reference-Cited by-同舟云学术

Calculation of Diffusion Coefficients through Coarse-Grained Simulations Using the Automated-Fragmentation-Parametrization Method and the Recovery of Wilke–Chang Statistical Correlation

Published:2018-01-10 Issue:2 Volume:14 Page:479-485
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fraaije Johannes G. E. M.¹²^ORCID,van Male Jan²,Becherer Paul²,Serral Gracià Rubèn²

Affiliation:

1. Leiden Institute of Chemistry, Leiden University, P. O. Box 9500, 2300 RA Leiden, The Netherlands

2. CULGI BV, Galileiweg 8, 2333 BD Leiden, The Netherlands

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01093

Reference26 articles.

1. Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases

2. Systematic coarse-graining methods for soft matter simulations – a review

3. Determining the shear viscosity of model liquids from molecular dynamics simulations

4. Dynamic properties of water/alcohol mixtures studied by computer simulation

5. Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation

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