Computer Simulation of Condensed Phases in Complex Geometries
Computer Simulation of Condensed Phases in Complex Geometries
复制标题
复杂几何形状中凝聚相的计算机模拟
DOI：
10.1007/978-3-540-47590-3
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
M. Schoen
中科院分区：
文献类型：
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作者：
M. Schoen
小分子受限相在许多科学和工程学科中起着重要的作用。例如，已知活细胞的限制膜影响细胞水的结构和运输，细胞水介导细胞的代谢和其他生化过程。体相分子在矿物表面的吸附对危险废物在土壤中的迁移有很大的影响。最后，分子薄的限制流体膜在润滑中起着突出的作用。这些实施例说明了本主题涉及的广泛的天然和商业过程。许多实验工作一直致力于分子小的限制相，揭示了有趣的性质，这样的系统。因此，本书的几个部分专门用于描述实验技术。到目前为止，即使是最精细的实验也不能在分子尺度上获得关于结构和过程的直接信息。另一方面，计算机模拟确实提供了这样的信息，因此补充了真实的实验室实验。这本书的几个部分讨论了实验和相应的模拟之间的联系。
Molecularly small confined phases play an important role in many scientific and engineering disciplines. For instance, the confining membrane of a living cell is known to affect the structure and transport of cellular water, which mediates the cell's metabolism and other biochemical processes. Transport of hazardous waste through the soil is strongly influenced by the adsorption of bulk phase molecules on the confining mineral _surfaces. Finally, molecularly thin confined fluid films play a prominent part in lubrication. These examples illustrate the broad range of natural and commercial processes to which the present subject pertains. Much experimental effort has been devoted to molecularly small confined phases, revealing the intriguing nature of such systems. Several sections of this book are therefore devoted to descriptions of experimental techniques. To date even the most refined experiments do not yield direct information about structure and processes on the molecular scale. Computer simulations, on the other hand, do give such information and therefore complement real laboratory experiments. Several sections of this book discuss the link between experiments and the corre sponding simulations.