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Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces

Abstract : Organic/oxide interfaces play an important role in many areas of chemistry, and in particular for lubrication and corrosion. Molecular dynamics simulations are the method of choice for providing complementary insight to experiments. However, the force fields used to simulate the interaction between molecules and oxide surfaces tend to capture only weak physisorption interactions, discarding the stabilizing Lewis acid/base interactions. We here propose a simple complement to the straightforward molecular mechanics description based on "out-of-the-box"
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Contributor : Stephan N. Steinmann Connect in order to contact the contributor
Submitted on : Wednesday, November 10, 2021 - 3:26:27 PM
Last modification on : Tuesday, January 4, 2022 - 6:24:54 AM


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Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan N. Steinmann, et al.. Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces. Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩. ⟨hal-03424499⟩



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