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
基本信息
- 批准号:0452688
- 负责人:
- 金额:--
- 依托单位:
- 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 2009-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
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,Clare M.科罗拉多矿业学院“与环境良性过程相关的热力学特性的预测方法的开发”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监管约束也随之加深。 《污染预防法》、《清洁空气法》和《蒙特利尔议定书》等举措导致需要重新评估许多化学过程,特别是与溶剂相关的化学过程,溶剂占所有工业排放量的三分之二。因此,由于目前的溶剂已被禁止或不鼓励使用,反应、分离和溶解/清洁操作中的溶剂替代是将现有工艺转变为环境友好(EB)工艺的关键方法之一。在追求 EB 工艺的过程中,近代溶剂(包括超临界二氧化碳和离子液体)的应用显示出巨大的工业应用潜力,而本次研究的重点正是这些流体。未来的重点是电子束工艺的设计,无论是通过溶剂替代还是通过开发全新的电子束化学工艺来实现,同时迫切需要一种准确、全面的方法来计算含有新型溶剂的混合物在与这些溶剂的应用相关的操作条件下的热力学性质(特别是相平衡)。对于 EB 过程中预计会遇到的各种条件和系统,预测热力学性质的最理想的方法将是稳健、快速且通用的。 PI 将通过开展持续的研究计划来满足这一需求,其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 相信最终的方法将成为 EB 流程设计的首选建模平台。 SAFT 的新理论发展将增强其在与 EB 系统相关的关键领域的预测能力,从头开始的方法促进潜在模型的开发和测试,以及计算机模拟以提供严格的理论测试和潜在模型开发的帮助,这将使真正的预测平台得以实现。为了实现这一目标,与 EB 流程相关的两个广泛的应用领域将成为研究活动的重点。第一个重点是通过将这些系统中潜在的分子相互作用纳入理论方法来对极性聚合物-溶剂系统进行精确建模。其次,努力将集中于开发模型和分子理论来描述离子液体及其混合物的热力学性质。拟议研究的更广泛影响 - 如果成功,该项目研究将通过提供全面的、预测性的、基本无数据的框架来获取所需的关键物理和化学特性,从而对设计和实施 EB 流程的能力产生重大影响。从该项目中吸取的经验教训将促进其他应用领域的类似进展。在整个项目中将保持与工业界和实验小组的紧密联系,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,这些合作还将验证方法和模型,并深入了解行业在采用 EB 替代现有流程和新流程时所面临的关键问题。与研究工作相结合的是开发适合研究生和本科生的基于主动学习的分子建模课程,其中将重点介绍这项工作的成果。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女性和少数族裔。该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 过程分子热力学的前沿领域。
项目成果
期刊论文数量(0)
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Clare McCabe其他文献
Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane + perfluorohexane)
- DOI:
10.1016/j.fluid.2013.07.060 - 发表时间:
2013-11-25 - 期刊:
- 影响因子:
- 作者:
Pedro Morgado;Jana Black;J. Ben Lewis;Christopher R. Iacovella;Clare McCabe;Luís F.G. Martins;Eduardo J.M. Filipe - 通讯作者:
Eduardo J.M. Filipe
Molecular simulation and theoretical modeling of polyhedral oligomeric silsesquioxanes
多面体低聚倍半硅氧烷的分子模拟和理论建模
- DOI:
10.1080/00268970701189244 - 发表时间:
2007 - 期刊:
- 影响因子:0
- 作者:
Yun Peng;Clare McCabe - 通讯作者:
Clare McCabe
Modelling the phase behaviour and excess properties of alkane + perfluoroalkane binary mixtures with the SAFT–VR approach
- DOI:
10.1016/j.fluid.2004.08.002 - 发表时间:
2005-02-01 - 期刊:
- 影响因子:
- 作者:
Pedro Morgado;Clare McCabe;Eduardo J. M. Filipe - 通讯作者:
Eduardo J. M. Filipe
Modeling the phase behavior, excess enthalpies and Henry's constants of the H<sub>2</sub>O + H<sub>2</sub>S binary mixture using the SAFT-VR+D approach
- DOI:
10.1016/j.fluid.2009.09.018 - 发表时间:
2010-03-25 - 期刊:
- 影响因子:
- 作者:
M. Carolina dos Ramos;Clare McCabe - 通讯作者:
Clare McCabe
Semifluorinated polymer membranes by ring-opening metathesis polymerization during spin coating
- DOI:
10.1016/j.memsci.2025.124367 - 发表时间:
2025-09-01 - 期刊:
- 影响因子:9.000
- 作者:
Tyler D. Oddo;Arun Srikanth;Zane J. Parkerson;Matthew P. Vasuta;Co D. Quach;Clare McCabe;G. Kane Jennings - 通讯作者:
G. Kane Jennings
Clare McCabe的其他文献
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{{ truncateString('Clare McCabe', 18)}}的其他基金
Designing Deep Eutectic Solvents for Sustainable Separations
设计低共熔溶剂以实现可持续分离
- 批准号:
1805126 - 财政年份:2018
- 资助金额:
-- - 项目类别:
Standard Grant
REU Site: Nanoscale Materials Science and Engineering at Vanderbilt University
REU 站点:范德比尔特大学纳米材料科学与工程
- 批准号:
1560414 - 财政年份:2016
- 资助金额:
-- - 项目类别:
Standard Grant
REU Site: Nanoscale Materials Science and Engineering at Vanderbilt University
REU 站点:范德比尔特大学纳米材料科学与工程
- 批准号:
1263182 - 财政年份:2013
- 资助金额:
-- - 项目类别:
Continuing Grant
Developing a Molecularly Detailed Theoretical Framework for Predicting the Thermodynamic Properties of Ionic Liquids
开发预测离子液体热力学性质的分子详细理论框架
- 批准号:
1067642 - 财政年份:2011
- 资助金额:
-- - 项目类别:
Continuing Grant
REU Site: Nanoscale Materials Science and Engineering at Vanderbilt University
REU 站点:范德比尔特大学纳米材料科学与工程
- 批准号:
1005023 - 财政年份:2010
- 资助金额:
-- - 项目类别:
Continuing Grant
Collaborative Research: A Petaflop Cyberinfrastructure for Computing Free Energy Landscapes of Macro- and Biomolecular Systems
合作研究:用于计算宏观和生物分子系统自由能景观的千万亿次网络基础设施
- 批准号:
0904879 - 财政年份:2009
- 资助金额:
-- - 项目类别:
Standard Grant
A Molecular-Based Framework for Studying the Thermodynamic Properties of Ionic Liquids
研究离子液体热力学性质的分子框架
- 批准号:
0829062 - 财政年份:2008
- 资助金额:
-- - 项目类别:
Standard Grant
Molecular Modeling of Environmentally Benign Solute-Solvent Systems
环境友好的溶质-溶剂系统的分子建模
- 批准号:
0453641 - 财政年份:2004
- 资助金额:
-- - 项目类别:
Standard Grant
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 - 财政年份:2004
- 资助金额:
-- - 项目类别:
Continuing Grant
NSF/CONACyT: Molecular Modeling of Phase Equilibria in Porous Media: Application to Enhanced Oil Recovery
NSF/CONACyT:多孔介质相平衡的分子模型:在提高石油采收率中的应用
- 批准号:
0453229 - 财政年份:2004
- 资助金额:
-- - 项目类别:
Standard Grant
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