Development of Predictive Methods for Thermodynamic Properties Relevant to Environmentally Benign Processes

开发与环境无害过程相关的热力学性质的预测方法

• 批准号: 0432499
• 负责人: Clare McCabe
• 金额: --
• 依托单位: Colorado School of Mines
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-08-01 至 2004-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0432499&HistoricalAwards=false
• 关键词: Development; Predictive; Methods; Thermodynamic; Properties

McCabe, Clare M.Colorado School of Mines"Development of Predictive Methods for Thermodynamic Properties Relevant to Environmentally Benign Processes"As our awareness and understanding deepens of how industrial activities affect the environment around us, so do the regulatory constraints aimed at reducing the emission of harmful industrial pollutants. Initiatives such as the Pollution Prevention Act, the Clean Air Act and the Montreal Protocol, have resulted in the need to re-evaluate many chemical processes, particularly in relation to solvents, which account for two thirds of all industrial emissions. Hence, as current solvents have become banned or discouraged from use, solvent replacement in reaction, separation, and dissolution/cleaning operations is one of the key methods for turning an existing process into an environmentally benign (EB) one. In the pursuit of EB processes, the application of neoteric solvents, including supercritical carbon dioxide and ionic liquids, shows enormous potential for industrial application, and it is these fluids on which the proposed research is focused. The future focus on the design of EB processes, whether achieved by solvent replacement or by the development of fundamentally new EB chemical processes, parallels a crucial emerging need for an accurate, comprehensive methodology for calculating the thermodynamic properties (especially phase equilibria) of mixtures containing novel solvents at operating conditions relevant to the application of these solvents. For the wide range of conditions and systems expected to be encountered in EB processes, the most desirable method for predicting thermodynamic properties will be robust, rapid and versatile. The PI will address this need by undertaking a sustained research program whose goal is to apply molecular theory and simulation to the development, modification and deployment of a predictive molecular-based methodology based on a molecular-level statistical associating fluid theory (SAFT) integrated with other molecular modeling techniques. The PI believes that the resulting methodology will be the modeling platform of choice for the design of EB processes. The combination of new theoretical developments in SAFT to enhance its predictive capabilities in key areas relevant to EB systems, ab initio methods to facilitate potential model development and testing, and computer simulations to provide both a rigorous test of the theory and aid in potential model development, will enable a true predictive platform to be realized. In pursuit of this goal two broad application areas relevant to EB processes will be the focus of the research activities. The first focuses on the accurate modeling of polar polymer-solvent systems through the incorporation of the underlying molecular interactions in these systems into the theoretical approach. Secondly, efforts will be concentrated on developing models and molecular theory for describing the thermodynamic properties of ionic liquids and their mixtures. Broader Impact of Proposed Research - If successful, the project research will have a major impact on the ability to design and implement EB processes by providing a comprehensive, predictive, largely data-free framework for obtaining the key required physical and chemical properties. The lessons learned from this project will facilitate similar advances in other application areas. Strong ties with industry and experimental groups will be maintained throughout the project which will provide students with the opportunity to experience the theoretical, experimental and practical sides of research. Additionally, these collaborations will enable validation of methods and models and provide insight into the key problems faced by industry in adopting EB alternatives to existing and new processes. Integrated with the research effort will be the development of an active learning- based molecular modeling course suitable for both graduates and undergraduate students in which the results of this work will be highlighted. Undergraduate participation in the project will be strongly encouraged through research projects and women and minorities actively recruited through the PI's participation in the Science-Related Degrees project at CSM. The project research and course development will ensure that students at CSM will be exposed to and participate in the frontiers of molecular modeling and the molecular thermodynamics of EB processes.

McCabe，克莱尔M.科罗拉多矿业学院“开发与环境友好过程相关的热力学性质预测方法“随着我们对工业活动如何影响我们周围环境的认识和理解的加深，旨在减少有害工业污染物排放的法规约束也在加深。诸如《污染预防法》、《清洁空气法》和《蒙特利尔议定书》等倡议导致需要重新评估许多化学工艺，特别是与溶剂有关的工艺，因为溶剂占所有工业排放的三分之二。因此，由于目前的溶剂已被禁止或不鼓励使用，在反应、分离和溶解/清洁操作中的溶剂替换是将现有工艺转变为环境友好（EB）工艺的关键方法之一。在电子束过程的追求中，包括超临界二氧化碳和离子液体在内的近代溶剂的应用显示出巨大的工业应用潜力，并且这些流体是拟议研究的重点。未来的重点是EB过程的设计，无论是通过溶剂替代或开发从根本上新的EB化学过程，平行的一个关键的新兴需要一个准确的，全面的方法来计算热力学性质（特别是相平衡）的混合物含有新的溶剂在操作条件下，这些溶剂的应用。对于EB过程中预期会遇到的各种条件和系统，预测热力学性质的最理想方法将是稳健、快速和通用的。PI将通过开展一项持续的研究计划来满足这一需求，该计划的目标是将分子理论和模拟应用于基于分子水平统计关联流体理论（SAFT）与其他分子建模技术相结合的预测性分子方法的开发，修改和部署。PI认为，由此产生的方法将是EB流程设计的首选建模平台。SAFT的新理论发展的结合，以提高其预测能力，在关键领域相关的EB系统，从头算方法，以促进潜在的模型开发和测试，以及计算机模拟，以提供一个严格的测试的理论和援助，在潜在的模型开发，将使一个真正的预测平台得以实现。为了实现这一目标，与电子束过程相关的两个广泛的应用领域将是研究活动的重点。第一个侧重于极性聚合物-溶剂系统的精确建模，通过将这些系统中的基本分子相互作用纳入理论方法。其次，将致力于发展用于描述离子液体及其混合物的热力学性质的模型和分子理论。建议研究的更广泛影响-如果成功，项目研究将对设计和实施EB过程的能力产生重大影响，提供一个全面的，预测性的，基本上没有数据的框架，以获得关键的所需物理和化学性质。从这一项目中吸取的经验教训将促进在其他应用领域取得类似进展。与行业和实验团体的紧密联系将在整个项目中保持，这将为学生提供体验研究的理论，实验和实践方面的机会。此外，这些合作将使方法和模型的验证，并提供洞察所面临的关键问题，由行业采用电子束替代现有的和新的过程。结合研究工作将是一个积极的学习为基础的分子建模课程，适合研究生和本科生，其中这项工作的结果将突出发展。将通过研究项目大力鼓励本科生参与该项目，并通过PI参与CSM的科学相关学位项目积极招募妇女和少数民族。项目研究和课程开发将确保CSM的学生接触并参与分子建模和EB过程的分子热力学前沿。