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• W2960557030 endingPage "6881" @default.
• W2960557030 startingPage "6870" @default.
• W2960557030 abstract "Understanding the behavior of surfactant molecules on iron oxide surfaces is important for many industrial applications. Molecular dynamics (MD) simulations of such systems have been limited by the absence of a force field (FF), which accurately describes the molecule–surface interactions. In this study, interaction energies from density functional theory (DFT) + U calculations with a van der Waals functional are used to parameterize a classical FF for MD simulations of amide surfactants on iron oxide surfaces. The original FF, which was derived using mixing rules and surface Lennard-Jones (LJ) parameters developed for nonpolar molecules, was shown to significantly underestimate the adsorption energy and overestimate the equilibrium adsorption distance compared to DFT. Conversely, the optimized FF showed excellent agreement with the interaction energies obtained from DFT calculations for a wide range of surface coverages and molecular conformations near to and adsorbed on α-Fe2O3(0001). This was facilitated through the use of a Morse potential for strong chemisorption interactions, modified LJ parameters for weaker physisorption interactions, and adjusted partial charges for the electrostatic interactions. The original FF and optimized FF were compared in classical nonequilibrium molecular dynamics simulations of amide molecules confined between iron oxide surfaces. When the optimized FF was employed, the amide molecules were pulled closer to the surface and the orientation of the headgroups was more similar to that observed in the DFT calculations. The optimized FF proposed here facilitates classical MD simulations of anhydrous amide–iron oxide interfaces in which the interactions are representative of accurate DFT calculations." @default.
• W2960557030 created "2019-07-23" @default.
• W2960557030 creator A5002440811 @default.
• W2960557030 creator A5005638170 @default.
• W2960557030 creator A5021277983 @default.
• W2960557030 creator A5058749378 @default.
• W2960557030 date "2019-07-11" @default.
• W2960557030 modified "2023-10-16" @default.
• W2960557030 title "Simulating Surfactant–Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics" @default.
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• W2960557030 doi "https://doi.org/10.1021/acs.jpcb.9b02925" @default.

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