A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers

Abstract

Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory.