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COSMOPLEX: SELF-CONSISTENT SIMULATION OF SELF-ORGANIZING SYSTEMS

机译:COSMOPLEX:自组织系统的自洽仿真

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.
机译:一种基于准化学计算的,特别是用于计算机计算的一种或多种化学物质的系统的至少一个物理性质的仿真方法,该化学物质包括至少一种溶解在至少一种不均匀分布的化学物质中的化学物质。分子表面片段的成对相互作用的统计热力学研究。根据本发明,由空间区域的统计热力学过度或不足引起的压力作为附加的连续响应函数与原子体积相互作用,因此在迭代计算期间影响系统中分子态的热力学重量。一维,二维或三维结构的液体系统模拟体积中分子的统计热力学分布的示意图。

著录项

  • 公开/公告号WO2019179905A2

    专利类型

  • 公开/公告日2019-09-26

    原文格式PDF

  • 申请/专利权人 COSMOLOGIC GMBH & CO. KG;

    申请/专利号WO2019EP56636

  • 发明设计人 KLAMT ANDREAS;

    申请日2019-03-15

  • 分类号G16C20/30;

  • 国家 WO

  • 入库时间 2022-08-21 11:53:10

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