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.

该计划旨在将分子建模和仿真方法转移，以计算和预测真实物质和混合物的热力学特性中的工业实践。因此，需要两个元素将其开发到原型级别：一组兼容的分子模型和一个有效的仿真工具。必须以技术准确性来描述热力学特性。从以前的工作中，此类模型可用于约90个纯流体，其特征是出色的外推性和预测能力。对于工业应用，当无法在特定的州范围内测量这些物业时，这种模型特别感兴趣，与安全相关或危险物质通常是这种模型。分子建模和仿真报价的优点是解决此类问题，并应在将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，这些模型和模拟尚未在行业中最新。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合作，还提供了有关热力学特性的非常有价值的内部信息，这是分子模型开发和验证所需的。在该程序的框架中，作为案例研究的一部分，将为众多与工业相关的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。基于先前的实质性工作，将开发出一种灵活的分子模拟工具，其特征是高度准确的数值方法和高执行速度。由于要实施蒙特卡洛和分子动力学模拟技术，也可以计算或预测传输属性。新的仿真工具特别与其他程序区分开来，因为它允许对蒸气液体平衡进行有效且高度准确的计算。