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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| Format: | Article |
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Taylor & Francis
2017
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| Online Access: | https://eprints.nottingham.ac.uk/42672/ |
| _version_ | 1848796541687431168 |
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| author | Lennox, Matthew J. Bound, Michelle Henley, Alice Besley, Elena |
| author_facet | Lennox, Matthew J. Bound, Michelle Henley, Alice Besley, Elena |
| author_sort | Lennox, Matthew J. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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 simulation of gas adsorption has become routine, often involving the use of a number of default and commonly-used parameters as a result. In this work, we consider the application of molecular simulation in one particular field of adsorption – the prediction of methane adsorption in metal-organic frameworks in the low-loading regime – and employ a range of computational techniques to evaluate the appropriateness of many commonly chosen simulation parameters to these systems. In addition to confirming the power of relatively simple generic force fields to quickly and accurately predict methane adsorption isotherms in a range of MOFs, we demonstrate that these force fields are capable of providing detailed molecular-level information which is in very good agreement with quantum chemical predictions. We highlight a number of chemical systems in which molecular-level insight from generic force fields should be approached with a degree of caution and provide some general recommendations for best-practice in simulations of CH4 adsorption in MOFs. |
| first_indexed | 2025-11-14T19:49:38Z |
| format | Article |
| id | nottingham-42672 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:49:38Z |
| publishDate | 2017 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-426722020-05-04T18:37:44Z https://eprints.nottingham.ac.uk/42672/ The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks Lennox, Matthew J. Bound, Michelle Henley, Alice Besley, Elena 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 simulation of gas adsorption has become routine, often involving the use of a number of default and commonly-used parameters as a result. In this work, we consider the application of molecular simulation in one particular field of adsorption – the prediction of methane adsorption in metal-organic frameworks in the low-loading regime – and employ a range of computational techniques to evaluate the appropriateness of many commonly chosen simulation parameters to these systems. In addition to confirming the power of relatively simple generic force fields to quickly and accurately predict methane adsorption isotherms in a range of MOFs, we demonstrate that these force fields are capable of providing detailed molecular-level information which is in very good agreement with quantum chemical predictions. We highlight a number of chemical systems in which molecular-level insight from generic force fields should be approached with a degree of caution and provide some general recommendations for best-practice in simulations of CH4 adsorption in MOFs. Taylor & Francis 2017-03-15 Article PeerReviewed Lennox, Matthew J., Bound, Michelle, Henley, Alice and Besley, Elena (2017) The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks. Molecular Simulation, 43 . pp. 828-837. ISSN 1029-0435 methane adsorption binding DFT force field validation metal-organic frameworks http://www.tandfonline.com/doi/full/10.1080/08927022.2017.1301665 doi:10.1080/08927022.2017.1301665 doi:10.1080/08927022.2017.1301665 |
| spellingShingle | methane adsorption binding DFT force field validation metal-organic frameworks Lennox, Matthew J. Bound, Michelle Henley, Alice Besley, Elena The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks |
| title | The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks |
| title_full | The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks |
| title_fullStr | The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks |
| title_full_unstemmed | The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks |
| title_short | The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks |
| title_sort | right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks |
| topic | methane adsorption binding DFT force field validation metal-organic frameworks |
| url | https://eprints.nottingham.ac.uk/42672/ https://eprints.nottingham.ac.uk/42672/ https://eprints.nottingham.ac.uk/42672/ |