Validity of the work–energy theorem in molecular dynamics simulations for nanodroplets collisions

Abstract

Work–energy theorem is examined for nanodroplets collisions in molecular dynamics simulations. Work term and energy term in the work–energy theorem are separately calculated and the equality between them is checked. The terms are based on different microscopic variables. A serious mismatch between them is observed. Therefore, we have to pay attention to calculating some physical quantities related to the work–energy theorem, in particular, for the non-equilibrium properties of nanosystems. This seems to be due to cut-off radius of the potential and a subtraction of two large quantities that are nearly the same. Furthermore, Hurst exponents H are calculated to characterise the time series of the powers for the work term and they change significantly with samplings of the corresponding time series for the case of mismatch.