Studies of a monatomic Lennard-Jones system at slow cooling by molecular dynamics simulations and regression analysis

Abstract

The procedure of radial distribution function calculation at low cooling rates without a substantial increase in the computational cost is proposed in this paper. Results of its application to monatomic Lennard-Jones system at cooling rates γ =4×10-4...2×10-2 ε/k Bτ, density ρ ≈0.75σ-3 and temperature range T = 0.3. 1.0ε/k Bτ using various regression models are given. It is shown that k-nearest neighbors regression yields the minimum deviation from the results of molecular dynamics simulations in comparison with other models.