Molecular Simulation Studies on Thermophysical Properties
Molecular Simulation Studies on Thermophysical Properties
复制标题
热物理性质的分子模拟研究
DOI：
10.1007/978-981-10-3545-6
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发表时间：
2017
影响因子：
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通讯作者：
G. Raabe
中科院分区：
文献类型：
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作者：
G. Raabe
这本书是根据我的论文写的（Habilitationsschrift），这是从工业大学布伦瑞克的机械工程学院接受的授予venia martedi为教学领域“分子热力学”.虽然我早期的研究活动涉及传统的实验室热物理性质的实验研究，我有机会在Richard Sadus小组的一次研究访问中进行第一次“计算实验”。从那时起，我把我的研究重点放在分子模拟上，因为我着迷于它的能力，允许预测研究，并在分子水平上深入了解系统，这有助于解释它们的性质。不久之后，我也开始教授分子模拟的硕士课程。本课程不仅涵盖了分子模拟的基础知识，还包括介绍提供其理论框架的统计力学，以及力场模型及其参数化的细节。这促使我编写一本涵盖所有这些主题的综合教科书。分子模拟具有广泛的应用，但我的研究一直集中在热物理性质的研究。因此，这也是本卷的范围，对我来说，专门用一章来分析模拟输出以得出不同的热物理性质是很重要的。近年来，我的主要研究领域是新型HFO工作液的分子建模和模拟。这些模拟研究主要描述在本教科书的最后作为说明性的例子，以证明分子模拟的能力，提供预测的纯组分和混合物的热物理性质，只有有限的实验数据是可用的。
This volume is based on my habilitation thesis (Habilitationsschrift) that was accepted from the Faculty of Mechanical Engineering of the Technische Universität Braunschweig for granting the venia legendi for the field of teaching “Molecular Thermodynamics”.While my early research activities involved traditional experimental studies on thermophysical properties in the lab, I had the chance to perform first “computational experiments” during a research visit in the group of Richard Sadus. Since then I have focused my research on molecular simulations due to my fascination for its ability to allow for predictive studies and to gain insights into the systems on a molecular level that helps to interpret their properties. Shortly after I also started to teach a master course on molecular simulation. This course not only covers the fundamentals of molecular simulation, but also includes an introduction to the statistical mechanics that provide its theoretical framework, and details on force field models and their parametrization. This has motivated me to compose a comprehensive textbook that covers all these topics. Molecular simulations have a wide range of application, but my research has always focused on studies on thermophysical properties. This is therefore also the scope of this volume, and it was important for me to devote a special chapter on the analysis of simulation outputs to derive different thermophysical properties. A main field of my research for the last years has been the molecular modeling and simulation for new HFO workings fluids. These simulation studies are mainly described at the end of this textbook as illustrative example to demonstrate the ability of molecular simulations to provide predictions on the thermophysical properties of pure components and mixtures for which only limited experimental data are available.