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MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films

https://doi.org/10.1021/acs.jctc.9b01183

Summers, Andrew Z.; Gilmer, Justin B.; Iacovella, Christopher R.; Cummings, Peter T.; MCabe, Clare (March 2020, Journal of Chemical Theory and Computation)

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Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation

https://doi.org/10.3390/nano9040639

Black, Jana E.; Summers, Andrew Z.; Iacovella, Christopher R.; Cummings, Peter T.; McCabe, Clare (April 2019, Nanomaterials)

Cross-linked chemisorbed n-alkylsilane (CH3(CH2)n−1Si(OH)3) monolayers on amorphous silica surfaces have been studied and their structural properties and frictional performance were compared to those of equivalent monolayers without cross-linkages. The simulations isolated for the first time the effects of both siloxane cross-linkages and the fraction of chains chemisorbed to the surface, providing insight into a longstanding fundamental question in the literature regarding molecular-level structure. The results demonstrate that both cross-linkages and the fraction of chemisorbed chains affect monolayer structure in small but measurable ways, particularly for monolayers constructed from short chains; however, these changes do not appear to have a significant impact on frictional performance.
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Formalizing atom-typing and the dissemination of force fields with foyer

https://doi.org/10.1016/j.commatsci.2019.05.026

Klein, Christoph; Summers, Andrew Z.; Thompson, Matthew W.; Gilmer, Justin B.; McCabe, Clare; Cummings, Peter T.; Sallai, Janos; Iacovella, Christopher R. (September 2019, Computational Materials Science)

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