GOALI: Multicomponent Molecular Transport in Nanoporous Materials

摘要：近年来，新型的扩散控制催化过程和非常规的分离过程，如吸附和膜过程，在石油和石化工业中获得了越来越重要的地位。有几个因素推动了这一趋势，包括需要提高炼油厂的能源效率和吞吐量，对汽油和柴油燃料的允许成分有更严格的限制，要求将芳烃和含硫化合物去除到极低的水平，需要处理日益复杂的天然气和液态碳氢化合物沉积物，以及从生物质等非传统来源生产液态燃料的可能性。虽然取得了进展，但仍然存在重大挑战。大多数较新的过程都是通过大量的试错实验发展起来的，对潜在现象的基本理解只有有限的尝试。该项目是一个为期三年的三方研究项目，涉及缅因大学（UMaine）、卡内基梅隆大学（CMU）和埃克森美孚公司（EM），研究具有工业意义的纳米多孔材料中的分子运输。一个主要目标是发展对多组分系统中由于干涉效应而改变输运性质的基本理解。该合作将对控制多组分系统在空间阻碍条件下晶内扩散的主要因素产生更基本的理解。这些知识将为开发新的吸附工艺和优化现有工艺提供有价值的平台。拟议的研究将直接影响现有的努力，以开发一种强大的工艺来升级富含二氧化碳的天然气，并将甲醇制烯烃（MTO）工艺开发到经济可行性的程度。由于其合作性质，这项工作将解决先前纳米多孔材料分子运输研究中的两个主要缺陷：(1)（过去）实验研究的条件往往与实际兴趣的条件相距甚远；(2)实验和分子建模研究之间的整合通常涉及事后的结果比较，而不是一个综合的合作研究计划。该项目的总体目标是产生开发纳米多孔吸附剂、膜和催化剂所需的基础科学，这些吸附剂、膜和催化剂对石油化工行业的高级催化和/或分离过程至关重要。参与该项目的学生将受益于两所大学和EM的深入研究培训和优秀的研究设施。EM将免费提供其位于新泽西州克林顿实验室的研究和技术设施，一名研究专业人员的一半时间用于项目监督，一名兼职博士后或研究技术人员与学生一起工作。支持学生们在埃克森美孚的生活费用，以及鲁斯文和谢尔的部分夏季工资。通过学生参与工业研究以及将研究成果融入缅因大学和CMU的课程，将加强国家的科学和工程劳动力。

Abstract Proposal Title: GOALI: Multicomponent Molecular Transport in Nanoporous Materials Proposal Number: CTS-0553861 Principal Investigator: Douglas Ruthven Institution: University of Maine Abstract: In recent years novel diffusion controlled catalytic processes and non-conventional separationprocesses such as adsorption and membrane processes have gained an increasingly important place in the petroleum and petrochemicals industries. Several factors have driven this trend, including the need to improve the energy efficiency and throughput of refineries, stricter limits on the allowable composition of gasoline and diesel fuel requiring the removal of aromatics and sulfur containing compounds to extremely low levels, the need to process increasingly complex deposits of both natural gas and liquid hydrocarbons, and the possibility of producing liquid fuels from non-traditional sources such as biomass. Although progress has been made, significant challenges remain. Most of the newer processes have been developed by extensive trial and error experimentation with only limited attempts to develop a fundamental understanding of the underlying phenomena. This project is a three-year, three-way research program involving the University of Maine (UMaine), Carnegie Mellon University (CMU), and ExxonMobil Corporation (EM) to study molecular transport in nanoporous materials of industrial interest. A major objective is to develop a fundamental understanding of how the transport properties are modified in multicomponent systems due to interference effects. The proposed collaboration will produce a more fundamental understanding of the major factors that control intracrystalline diffusion in multicomponent systems under sterically hindered conditions. This knowledge will provide a valuable platform for the development of new adsorption processes and the optimization of existing processes. The proposed research will directly impact existing efforts to develop a robust process for upgrading CO2-rich natural gas and to develop the methanol to olefins (MTO) process to the point of economic viability. By its collaborative nature, the work will address two major defects in previous studies of molecular transport in nanoporous materials: (1) The conditions of the (past) experimental studies are often far removed from conditions of practical interest and (2) The integration between experimental and molecular modeling studies has generally involved post facto comparisons of results, rather than an integrated collaborative program of research. The projects overall aim is to generate the underlying science needed to develop the nanoporous adsorbents, membranes, and catalysts required for advanced catalytic and/or separation processes of importance to the petrochemical industries. The students working on the project will benefit from in-depth research training and outstanding research facilities at the two universities and at EM. EM is providing cost free access to the research and technical facilities at their Clinton N.J. laboratory, half the time of one research professional for project supervision, a part time post-doc or research technician to work with the students, support for the students living expenses while at Exxon Mobil and partial summer salaries for Ruthven and Sholl. The nations science and engineering workforce will be strengthened through student participation in industrial research and the integration of research results into courses at UMaine and CMU.