The effects of partial charges and water models on water adsorption in nanostructured zeolites, application of PN-TrAz potential in parallel GCMC-Reference-Cited by-同舟云学术

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The effects of partial charges and water models on water adsorption in nanostructured zeolites, application of PN-TrAz potential in parallel GCMC

Published:2013-05 Issue:6 Volume:39 Page:495-504
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

Khosravi A.,Golchoobi A.,Modarress H.,Ahmadzadeh A.

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modelling and Simulation,Information Systems,General Chemistry

Link

http://www.tandfonline.com/doi/pdf/10.1080/08927022.2012.747683

Reference60 articles.

1. Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

2. Grand Canonical Monte Carlo Simulation Study of Water Adsorption in Silicalite at 300 K

3. Zeolites for Cleaner Technologies

4. Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

5. Molecular simulation of water adsorption in silicalite: Effect of silanol groups and different cations

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