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

TFB 66：用于过程工程过程分析、综合和控制的计算机辅助建模和仿真

• 批准号: 28136350
• 金额: --
• 依托单位: Universität Stuttgart
• 依托单位国家: 德国
• 项目类别: CRC/Transfer Units
• 财政年份: 2006
• 资助国家: 德国
• 起止时间: 2005-12-31 至 2008-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/28136350?language=en
• 关键词: TFB; 66; Rechnergest; tzte; Modellierung

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.

该项目旨在将用于计算和预测真实物质和混合物的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，需要两个要素将其开发到原型水平：一组兼容的分子模型和高效的模拟工具。热力学性质必须由分子模型以技术精度来描述，这一点至关重要。从之前的工作来看，此类模型可用于大约 90 种纯流体，其特点是具有出色的外推和预测能力。对于工业应用，当无法在特定状态范围内测量属性时（安全相关或危险物质的情况经常如此），此类模型特别令人感兴趣。分子建模和模拟的优势在于解决这些问题，并将在未来的技术实践中得到应用。该大学引入了分子建模和模拟的模型、方法和工具，这些模型、方法和工具在业界还不是最先进的。目前的工具工作将由工业合作伙伴直接资助。此外，工业合作伙伴在案例研究中进行合作，并提供了分子模型开发和验证所需的极其有价值的热力学性质的内部信息。在该计划的框架内，作为案例研究的一部分，将为许多工业相关物质开发新的分子模型。经过验证的纯物质模型也将应用于混合物。在前期大量工作的基础上，将开发一种灵活的分子模拟工具，其特点是数值方法精度高、执行速度快。由于要实施蒙特卡罗和分子动力学模拟技术，因此还可以计算或预测输运特性。新的模拟工具与其他程序的独特之处在于它可以高效且高精度地计算气液平衡。