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Publication: Non-bonded force field for the interaction between metals and organic molecules: A case study of olefins on aluminum

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Title Non-bonded force field for the interaction between metals and organic molecules: A case study of olefins on aluminum
Authors/Editors* Ling-Ti Kong, Colin Denniston, Martin Muser, Yue Qi
Where published* Phys. Chem. Chem. Phys
How published* Journal
Year* 2009
Volume
Number
Pages
Publisher
Keywords
Link DOI:10.1039/B906874K
Abstract
In this work, we parametrize an empirical potential for the interaction between organic molecules and metal surfaces via force matching. This is done by pursuing a self-consistent approach similar to the ones used for equilibrium simulations, however special attention is paid to the suitability of the resulting potential for tribological (non-equilibrium) situations. Specifically, we study olefin molecules confined between two aluminum surfaces under realistic pressures and shear rates. We find that the Buckingham potential produces better agreement with the first principle data than other force fields. While our training set only contains hexene molecules, we find that the standard error in the fitted olefin-aluminum interaction increases only by a factor of 1.15 when the force field is applied to butene, octene, and decene. Including mirror charges into the treatment improves fits only marginally. While olefins on aluminum are merely a special case, the proposed methodology can be used to parameterize any other interaction between polymers and metal surfaces for use in tribological simulations.
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