Comparative Study of the Water Response to External Force at Nanoscale and Mesoscale

摘要

Dissipative particle dynamics (DPD) and molecular dynamics (MD) are both Lagrangian particle-based methods with similar equations except that the DPD specification for the force definition on the particles is the result of coarse-graining, and these two methods usually get the similar results in some specific cases. However, there are still some unknown differences between them. Considering the water response to external force, a comparative study of DPD and MD is conducted in this paper, which provides a better understanding on their relation, and a potential way to effectively bridge nanoscale and mesoscale simulation procedures. It is shown that there is a scale effect on the water response to external force between MD and DPD, and that the size effect exists only in MD simulations.