GOALI: Combining Discontinuous Molecular Dynamics and Chemical Process Simulation

GOALI：结合不连续分子动力学和化学过程模拟

• 批准号: 0226532
• 负责人: J. Richard Elliott
• 金额: $ 15.65万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-11-01 至 2005-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0226532&HistoricalAwards=false
• 关键词: GOALI; Combining; Discontinuous; Molecular; Dynamics

J. Richard Elliott, University of Akron"GOALI: Combining Discontinuous Molecular Dynamics and Chemical Process Simulation"Molecular modeling will be integrated with a chemical process simulation package to provide a complete, rigorous, and accurate framework for physical property prediction and correlation. Chemical process simulators are becoming the primary interface for industrial chemical knowledge. The PI has recently discovered that perturbation theory is much more accurate than previously appreciated, especially for polyatomic molecules. Discontinuous molecular dynamics (DMD) simulation combines with perturbation theory and the virial expansion to provide a basis for highly leveraged computational effort in all aspects of molecular modeling. An existing DMD program will run the minimal number of simulations necessary with reasonable speed on low-cost microprocessors. The resulting segmental potential models will act as molecular scale group contributions, analogous to conventional engineering group contribution models. The PI implement methods of calculating transport properties like viscosity, thermal conductivity, and diffusivity in addition to the equilibrium and coexistence properties that he has computed in the past. This research will use pre-tabulation of the essential simulation data for reference fluids, with detailed perturbation calculations to be performed with high efficiency at later times. The accuracy of this fundamental methodology will be evaluated in comparison with existing semi-empirical methods by comparison to a large database of experimental values. The PI will establish the degree to which the perturbation perspective can provide similar leveraging in the estimation of transport properties, as well as equilibrium properties. This work will be performed in collaboration with The University of Akron and the technical staff from ChemStations, Inc. The resulting product will be an internet site which clients can access for zero cost up front and relatively low hourly fees varying according to the intensity of the server side computation requested. Services provided will include molecular modeling of transport and equilibrium properties like vapor pressure, activity, water solubility, octanol partition coefficients, viscosity, and the ability to infer knowledge about one property from measurements of other properties through a common molecular model. Within the range of options will be a comprehensive collection of semi-empirical methods with estimates of the accuracy of each property. The scope of this project includes a thorough evaluation of the accuracy of semi-empirical models and the molecular based models against a database of approximately 1800 compounds. Also included will be flowsheeting and process simulation based on shortcut unit operation models. The sensitivity of the process capital and production costs to the estimated physical properties will be a menu option. The shortcut model will serve as a precursor for rigorous process simulation directly within a web-based environment.The broader impacts of the proposed research will include integrated research and education and integrated diversity. As the co-author of a leading text on Chemical Engineering Thermodynamics, the PI has already integrated results of related previous NSF support. The PI is now involved in teaching Chemical Process Design, a course that should evolve to include product design requiring extensive molecular insight. In the near term, the role of physical property estimation in traditional design can be used as a springboard for introducing many of the tools of molecular based design while directing applications to physical properties like viscosity and volatility. The predecessor to this proposal is currently supporting one female graduate student full-time and one male and one female who are alternating between teaching and research assistantships. The PI expects to maintain this balance throughout the remainder of the project.

J. Richard Elliott，阿克伦大学“目标：结合不连续分子动力学和化学过程模拟”分子建模将与化学过程模拟软件包相结合，为物理性质预测和相关性提供完整、严格和准确的框架。化学过程模拟器正在成为工业化学知识的主要界面。PI最近发现，微扰理论比以前认为的要准确得多，特别是对于多原子分子。不连续分子动力学（DMD）模拟结合了微扰理论和维里展开，为分子建模各个方面的高杠杆计算工作提供了基础。现有的DMD程序将在低成本微处理器上以合理的速度运行最少数量的模拟。由此产生的段势模型将作为分子尺度的群体贡献，类似于传统的工程群体贡献模型。PI实现了计算输运性质的方法，如粘度、导热性和扩散率，以及他过去计算过的平衡和共存性质。本研究将使用参考流体的基本模拟数据的预制表，并在稍后以高效率进行详细的微扰计算。这种基本方法的准确性将通过与大型实验值数据库的比较，与现有的半经验方法进行比较。PI将确定摄动视角在估计输运性质和平衡性质方面能够提供类似杠杆作用的程度。这项工作将与阿克伦大学和ChemStations公司的技术人员合作进行。最终的产品将是一个互联网站点，客户可以零成本访问，并且根据所请求的服务器端计算强度的不同，每小时的费用相对较低。提供的服务将包括传输和平衡特性的分子建模，如蒸汽压、活度、水溶性、辛醇分配系数、粘度，以及通过普通分子模型通过测量其他特性来推断一种特性的能力。在选择的范围内，将是半经验方法的综合集合，对每个属性的准确性进行估计。该项目的范围包括对半经验模型和基于分子的模型的准确性进行全面评估，针对大约1800种化合物的数据库。还将包括基于快捷单元操作模型的流程图和过程模拟。工艺资本和生产成本对估计的物理性质的敏感性将是一个菜单选项。快捷模型将作为直接在基于web的环境中进行严格流程模拟的先驱。拟议研究的更广泛影响将包括综合研究和教育以及综合多样性。作为化学工程热力学的主要文本的合著者，PI已经整合了相关的先前NSF支持的结果。PI现在参与了化学过程设计的教学，这门课程应该发展到包括需要广泛分子洞察力的产品设计。在短期内，物理性质估计在传统设计中的作用可以作为一个跳板，用于引入许多基于分子的设计工具，同时指导应用于粘度和挥发性等物理性质。该提案的前身目前支持一名全职女研究生和一名男性和一名女性轮流担任教学和研究助理。项目负责人希望在项目的剩余时间内保持这种平衡。