TFB 66: Rechnergestützte Modellierung und Simulation zur Analyse, Synthese und Führung verfahrenstechnischer Prozesse

该方案旨在将用于计算和预测真实的物质和混合物热力学性质的分子建模和模拟方法转移到工业实践中。因此，需要两个要素，这将是发展到一个原型的水平在这里：一组兼容的分子模型和一个有效的模拟工具。这是必要的，热力学性质的分子模型描述与技术精度。从以前的工作，这样的模型可用于约90纯流体，其特点是优秀的外推和预测能力。对于工业应用，当在特定的状态范围内无法测量特性时，这种模型特别有意义，这通常是安全相关或危险物质的情况。分子建模和模拟提供的优势是解决这些问题，并应在未来的技术实践中使用。该大学介绍了分子建模和模拟的模型，方法和工具，这些模型，方法和工具在工业上还不是最先进的。目前关于工具的工作将由工业伙伴直接资助。此外，工业合作伙伴在案例研究中进行合作，并提供分子模型开发和验证所需的关于热力学性质的极有价值的内部信息。在该方案的框架内，将为许多工业相关物质开发新的分子模型，作为案例研究的一部分。经验证的纯物质模型也将适用于混合物。在大量前期工作的基础上，将开发一种灵活的分子模拟工具，其特点是高精度的数值方法和高执行速度。由于蒙特-卡罗和分子动力学模拟技术都要实施，因此也可以计算或预测输运性质。新的模拟工具特别区别于其他程序，因为它可以有效和高度准确地计算汽液平衡。

This programme aims to transfer molecular modelling and simulation methods for the calculation and prediction of thermodynamic properties of real substances and mixtures into industrial practice. Therefore, two elements are needed which will be developed to a prototypic level here: a set of compatible molecular models and an efficient simulation tool. It is essential that the thermodynamic properties are described by the molecular models with technical accuracy. From previous work, such models are available for about 90 pure fluids, which are characterised by excellent extrapolative and predictive capabilities. For industrial applications, such models are of particular interest when the properties cannot be measured in the particular range of states, as is often the case with safety-related or dangerous substances. The advantages that molecular modelling and simulation offers are to tackle such problems and shall be used in future technical practice. The university introduces models, methods and tools for molecular modelling and simulation which are not state-of-the-art in industry yet. Present work on the tools will be directly financed by the industrial partner. Furthermore, the industrial partner cooperates in the case studies and also provides extremely valuable in-house information on thermodynamic properties, which is needed for molecular model development and validation. In the frame of this programme, new molecular models will be developed for numerous industrially relevant substances as part of the case studies. The validated pure substance models will also be applied to mixtures. On the basis of the substantial previous work, a flexible molecular simulation tool will be developed that is characterised by highly accurate numerical methods and high execution speed. As both Monte-Carlo and molecular dynamics simulation techniques are to be implemented, also transport properties can be calculated or predicted. The new simulation tool is distinguished particularly from other programmes in that it allows an efficient and highly accurate calculation of vapour-liquid equilibria.