Development of models for large molecules and electrolytes in solution for process engineering
نویسندگان
چکیده
Two of the most challenging tasks in molecular dynamics simulation are the simulation of long-range interactions like in electrolyte solutions and the internal degrees of freedom like in hydrogels. Both tasks lead to time consuming simulations with big systems. Therefore, massively parallel high performance computers are needed for both tasks. The first step of the present work was to test and validate different force fields for electrolyte solutions and hydrogels.
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