The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks

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The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks

In recent years, the use of computational tools to aid in the evaluation, understanding and design of advanced porous materials for gas storage and separation processes has become ever-more widespread. High-performance computing facilities have become more powerful and more accessible and molecular...

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Bibliographic Details
Main Authors:	Lennox, Matthew J., Bound, Michelle, Henley, Alice, Besley, Elena
Format:	Article
Published:	Taylor & Francis 2017
Subjects:	methane adsorption binding DFT force field validation metal-organic frameworks
Online Access:	https://eprints.nottingham.ac.uk/42672/

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