In hybrid simulations, such as the QM/MM approach, system is partitioned into regions that are treated at different levels of theory. The key question then becomes how to evaluate interactions between particles on opposite sides boundary. One approach place boundary in a way near both same type, thus simplifying evaluation interactions. If mobile present, solvent molecules, and allowed cross bo...

Ion dynamics has largely focusing on statistical analysis of collected data from experimental or simulation results. But unfortunately, the details of the structure-transport relationships in the data have been flout in favour of ensemble average. In specifically, we deliberate a simulated 3D time-varying model of ion dynamic in glass structure and scrutinize the spatiotemporal relationship amo...