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COSMOPLEX: SELF-CONSISTENT SIMULATION OF SELF-ORGANIZING SYSTEMS
COSMOPLEX: SELF-CONSISTENT SIMULATION OF SELF-ORGANIZING SYSTEMS
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机译:COSMOPLEX:自组织系统的自洽仿真
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摘要
A method for simulation, in particular for computerized calculation, of at least one physical property of a system of one or more chemical species that includes at least one chemical species dissolved in at least one inhomogeneously distributed chemical species, using a quasi-chemical calculation based on the statistical thermodynamics of pairwise interactions of molecule surface segments. According to the invention, pressure, that arises from the statistical thermodynamic over- or underpopulation of spatial regions, interacts as an additional continuum response function with the atomic volumes and thus influences the thermodynamic weight of a molecular state in the system, during the iterative calculation of the statistical thermodynamic distribution of molecules in 1-dimensionally, 2-dimensionally, or 3-dimensionally structured simulation volumes of liquid systems.
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