Abstract:Composite materials are composed of at least two materials with different properties. Based on this feature, high-throughput material calculation and multi-scale simulation methods and concepts are particularly suitable for the theoretical design of composite material formulations. To this end, we have developed a high-throughput calculation and screening interface application software based on Materials Studio that supports composite material formulation design. At present, the software mainly supports two calculation modules, Amorphous Cell and Force Plus in Materials Studio. Through the call of the module interface, various formulas of high-throughput composite materials are realized, and high-throughput automatic process calculation and screening based on molecular dynamics. Compared with directly using Materials Studio software, this software has the characteristics of “one-click, automatic process, high-throughput screening” and so on. At present, the software has realized micro-scale automatic process screening based on the molecular dynamics module Forceite Plus. In the next step, we will develop a Mesocite module interface using dissipative particle dynamics method on the mesoscopic scale, realize cross-scale calculation simulation and high-throughput automatic process screening, and carry out formula design of epoxy resin matrix composite. Users must have Material Studio copyright to use this software.