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. Concerning the small-scale effects on the material behavior of PNSEs, only molecular simulations can provide a systematic method to understand the relationship between the structure and function of the complex
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integrated research in computational, information and experimental sciences. (1) Development of molecular dynamics simulation model of network formation by free radical polymerization in an extension
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of heterogeneous reactions, to study ionic diffusion in complex inorganic and polymer electrolytes. Methods will combine first principles, molecular dynamics, enhanced sampling, and stochastic simulations with state
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