GOALI - Atomistic Simulations of the Physical Properties and Phase Behavior of Ionic Liquid / Gas Mixtures

Maginn / Notre Dame（0651726）这个与环境有关的GOALI项目是圣母大学和杜邦公司的合作项目。最终目标是开发和商业化离子液体，其特性针对涉及氢氟碳化合物的一些潜在工艺进行调整，包括吸收式冷却、气体分离和回收氢氟碳化合物的“绿色”工艺。为了实现这一目标，研究人员开发并应用计算方法来预测离子液体/氢氟烃混合物的物理性质和相行为如何依赖于结构、化学成分和热力学状态点。将这些信息与实验表征研究相结合，杜邦将合成和评估新的离子液体，其性能针对正在研究的特定商业应用进行优化。该NSf项目支持该项目的所有计算部分，包括离子液体和氢氟碳化物的可转移力场的开发，用于进行溶解度计算的有效模拟方法的开发，以及吸收等温线和其他对商业应用重要的物理性质的计算。杜邦公司将进行所有实验以支持该项目，并将与巴黎圣母院的建模小组共享数据。离子液体是一类相对较新的材料，具有不挥发性和优异的溶剂化能力等独特的性能。对离子液体在化学工业中的商业应用的兴趣激增，但由于缺乏物理性质数据以及我们无法理解和预测如何通过离子液体的化学和结构改性来改变性质，商业化受到阻碍。pi试图通过结合分子建模和实验研究来克服这些限制。他们专注于离子液体/氢氟碳化物混合物的物理性质和相行为，一方面是因为氢氟碳化物对杜邦的总体重要性，另一方面是因为杜邦两个不同的业务部门已经确定了涉及这些混合物的几种潜在商业应用。然而，这些结果和模拟方法也将广泛适用于其他气体/离子液体体系。该项目提供了一种理想的机制，将学术界的基础建模工作与工业的实验和商业开发活动联系起来。除了一个成功的项目将带来明显的环境和能源效率效益外，这个项目的研究将导致离子液体和氢氟碳化物的新力场的发展和传播，以及计算液体中气体和蒸汽溶解度的新模拟方法。通过将该方法整合到开源软件中，更广泛的用户社区将可以使用该方法。分配到该项目的研究生将接受建模和统计力学方面的培训，但也将在杜邦公司实习。在这些实习期间，学生将进行实验研究，以支持该项目，并了解第一手的工业研究。调查人员将继续努力招募本科生和高中生参与该项目，并特别注意吸引代表性不足的群体。

Maginn / Notre Dame (0651726)This environmentally-related GOALI project is a collaborative effort between Notre Dame and DuPont. The ultimate objective is to develop and commercialize ionic liquids whose properties are tuned for a number of potential processes involving hydrofluorocarbons (HFCs), including absorption cooling, gas separation and "green" processes for recycling HFCs. To achieve this objective, the investigators develop and apply computational methods to predict how physical properties and phase behavior of ionic liquid / HFC mixtures depend upon structure, chemical composition, and thermodynamic state point. Using this information in conjunction with experimental characterization studies, DuPont will synthesize and evaluate new ionic liquids whose properties are optimized for the specific commercial applications under investigation. This NSf project supports of all the computational parts of the project, including development of transferable force fields for ionic liquids and HFCs, development of efficient simulation methods for carrying out solubility calculations, and the calculation of absorption isotherms and other physical properties important for commercial application. DuPont will conduct all the experiments in support of the project and will share data with the modeling group at Notre Dame. Intellectual merit Ionic liquids are a relatively new material class with unique properties including non-volatility and excellent solvation capabilities. Interest in commercial use of ionic liquids in the chemical industry has skyrocketed, but commercialization is hampered by a lack of physical property data and our inability to understand and predict how properties can be changed through chemical and structural modification of the ionic liquid. The PIs seek to overcome these limitations via a combined molecular modeling and experimental study. They focus on the physical properties and phase behavior of ionic liquid / HFC mixtures, both because of the overall importance of HFCs to DuPont and the fact that two different DuPont business units have identified several potential commercial applications involving these mixtures. However, the results and simulation methods will be widely applicable to other gas / ionic liquid systems as well. The project provides an ideal mechanism to link fundamental modeling work from academia with experimental and commercial development activities of industry. Broader Impacts In addition to the obvious environmental and energy efficiency benefits that would result from a successful project, the research from this project will result in the development and dissemination of new force fields for ionic liquids and HFCs, as well as a new simulation method for computing gas and vapor solubilities in liquids. The method will be made accessible to the broader user community through incorporation in open source software. The graduate student assigned to the project will be trained in modeling and statistical mechanics, but will also hold internship positions at DuPont. During these internships, the student will carry out experimental studies in support of the project and learn first hand about industrial research. The investigators will continue our efforts at recruiting undergraduate and high school students to work on the project, paying special attention to attracting under-represented groups.