Data driven inference for the repulsive exponent of the Lennard-Jones potential in molecular dynamics simulations.

ABSTRACT: The Lennard-Jones (LJ) potential is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational kernels in science. The LJ potential models atomistic attraction and repulsion with century old prescribed parameters (q = 6, p = 12, respectively), originally related by a factor of two for simplicity of calculations. We propose the inference of the repulsion exponent through Hierarchical Bayesian uncertainty quantification We use experimental data of the radial distribution function and dimer interaction energies from quantum mechanics simulations. We find that the repulsion exponent p ≈ 6.5 provides an excellent fit for the experimental data of liquid argon, for a range of thermodynamic conditions, as well as for saturated argon vapour. Calibration using

SUBMITTER: Kulakova L 

PROVIDER: S-EPMC5707428 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature