METHOD TO SET OPTIMAL PARAMETER IN COARSE-GRAINED MOLECULAR DYNAMICS SIMULATION AND FLUID FLOW IMPLEMENTATION METHOD USING SAME

摘要

The present invention relates to a method to set an optimal parameter in a coarse-grained molecular dynamics simulation in order to implement a flow of fluid and a fluid flow implementation method using the same. According to the present invention, the method comprises: a step of coarse-graining a fluid; a step of selecting a force field which confirms interaction of the coarse-grained fluid; a step of setting an initial value of a parameter used for calculating the selected force field; a step of acquiring a first optimal value of the parameter; a step of acquiring a contact angle between the fluid and a contact object based on the first optimal value of the parameter; and a step of checking whether the contact angle corresponds to a contact angle in scientific research literature to acquire a second optimal value of the parameter.;COPYRIGHT KIPO 2019