Atomistic simulations play critical role in understanding the nanoscale properties of metals and alloys, electrolyte interfaces, interactions with bio macromolecules, nucleation, growth, and catalytic activity. Widespread use of simulation warrants production of more reliable models and efficient cost-effective computational resources. Here we present 12-6 and 9-6 LJ based parameters for the 10 FCC metals in the periodic table (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)). The parameters reproduce lattice constants, surface energies, interface properties with water and (bio)organic molecules in quantitative agreement with experiment (&lt;0.1% to 5%), as well as qualitative mechanical properties under standard conditions. Deviations relative to earlier LJ models, density functionals, and embedded atom models are reduced up to two orders of magnitude, especially critical surface and interfacial energies. The performance is comparable to density functional and embedded atom models at up to a million times lower computational cost, and the LJ parameters are the first available models for several heavy elements. A key advantage of the models is the applicability to interfaces of metals and alloys with electrolytes, biopolymers, surfactants, and inorganic materials for realistic dynamics. This is achieved through compatibility with widely used force fields, including the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF. In addition, we identify a quantitative relation between well-known atomization energies from experiment and surface energies, which are sometimes difficult to measure. Limitations of the LJ parameters include the neglect of electronic structure effects and restrictions to non-covalent interactions with the metals. Deviations of computed mechanical properties over 50% relative to experiments are found using the LJ parameters and DFT calculations for several metals. Methods to include electronic structure features, reactivity, and improve mechanical properties using the LJ parameters are highlighted.

Accurate atomistic simulation of surfaces and interfaces of face-centered cubic metals using 12−6 and 9−6 Lennard-Jones potentials: Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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