Force field and a surface model database for silica to simulate interfacial properties in atomic resolution
- Submitting institution
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Nottingham Trent University
- Unit of assessment
- 12 - Engineering
- Output identifier
- 40 - 699034
- Type
- D - Journal article
- DOI
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10.1021/cm500365c
- Title of journal
- Chemistry of Materials
- Article number
- -
- First page
- 2647
- Volume
- 26
- Issue
- 8
- ISSN
- 0897-4756
- Open access status
- Out of scope for open access requirements
- Month of publication
- December
- Year of publication
- 2014
- URL
-
-
- Supplementary information
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-
- Request cross-referral to
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- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
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6
- Research group(s)
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A - Imaging, Materials and Engineering Centre
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- We describe a new silica forcefield and surface model database (http://www.charmm-gui.org/?doc=input/nanomaterial) that accounts for mineral surface chemistry and reduces uncertainties in computed interfacial properties relative to experiments from several 100% to less than 5%. Adopted by the Samsung group, Corning Precision materials and Corning for the development of antifingerprint surfaces, conducting composites and glasses with high surface damage resistance (doi:10.1021/acsami.8b13159; 10.1021/acs.jpcc.6b08081; 10.1016/j.jnoncrysol.2019.119840). Led to funding from AFOSR (FA9550-16-1-0213 ($0.51M)) and NSF (1931587 ($1.8M involving BASF and Proctor and Gamble)). The silica model has been extended for minerals containing Ca, Al, P and K using analogous parameters from IFF (doi:10.1080/08927022.2017.1332414).
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -