We have developed a box length search algorithm to efficiently find the appropriate box dimensions for constant-volume molecular simulation of periodic structures. The algorithm works by finding the box lengths that equalize the pressure in each direction while maintaining constant total volume. Maintaining the volume at a fixed value ensures that quantitative comparisons can be made between si...

in this paper a novel numerical approach is presented for solving the transient incompressible fluid flow problems with free surfaces in generalized two-dimensional curvilinear coordinate systems. solution algorithm is a combination of implicit real-time steps and explicit pseudo-time steps. governing fluid flow equations are discretized using a collocated finite-volume mesh. convective terms a...

A method is developed for the efficient calculation of free volumes and corresponding surface areas in the hard sphere system by extending a previous method for calculating, exactly, cavity volumes in sphere packings. This method is used for the first time to evaluate the free-volume distribution of the hard sphere liquid over a range of densities near the freezing transition. From the distribu...