A critical study of the simulation of the liquid-vapour interface of a Lennard-Jones fluid

摘要: Despite the fact that surface tension for a Lennard-Jones fluid has been simulated many times in past, there is some considerable disagreement between results. This paper calculates and density profiles liquid-vapour interface of using molecular dynamics (MD) simulation techniques variety system sizes, film thicknesses, interfacial areas, interatomic potential cut-offs, temperatures. The results are compared with previous work order to resolve discrepancies past work. Combining this reliable from minimum size, thickness, equilibration time necessary accurate description was determined. Using calculated computationally-economic values cut-off, extrapolated full value tail correction simulations performed long...