Molecular Simulation of Adsorption in Zeolites
2014-08
Loading...
View/Download File
Persistent link to this item
Statistics
View StatisticsJournal Title
Journal ISSN
Volume Title
Title
Molecular Simulation of Adsorption in Zeolites
Authors
Published Date
2014-08
Publisher
Type
Thesis or Dissertation
Abstract
Zeolites are a class of crystalline nanoporous materials that are widely used as catalysts, sorbents, and ion-exchangers. Zeolites have revolutionized the petroleum industry and have fueled the 20th-century automobile culture, by enabling numerous highly-efficient transformations and separations in oil refineries. They are also posed to play an important role in many processes of biomass conversion. One of the fundamental principles in the field of zeolites involves the understanding and tuning of the selectivity for different guest molecules that results from the wide variety of pore architectures. The primary goal of my dissertation research is to gain such understanding via computer simulations and eventually to reach the level of predictive modeling. The dissertation starts with a brief introduction of the applications of zeolites and computer modeling techniques useful for the study of zeolitic systems. Chapter 2 then describes an effort to improve simulation efficiency, which is essential for many challenging adsorption systems. Chapter 3 studies a model system to demonstrate the applicability and capability of the method used for the majority of this work, configurational-bias Monte Carlo simulations in the Gibbs ensemble (CBMC-GE). After these methodological developments, Chapter 4 and 5 report a systematic parametrization of a new transferable force field for all-silica zeolites, TraPPE-zeo, and a subsequent, relatively ad-hoc extension to cation-exchanged aluminosilicates. The CBMC-GE method and the TraPPE-zeo force field are then combined to investigate some complex adsorption systems, such as linear and branched C6--C9 alkanes in a hierarchical microporous/mesoporous material (Chapter 6), the multi-component adsorption of aqueous alcohol solutions (Chapter 7) and glucose solutions (Chapter 8). Finally, Chapter 9 describes an endeavor to screen a large number of zeolites with the purpose of finding better materials for two energy-related applications, ethanol/water separation and hydrocarbon iso-dewaxing.
Description
University of Minnesota Ph.D. dissertation.August 2014. Major: Material Science and Engineering. Advisors: J. Ilja Siepmann, Michael Tsapatsis. 1 computer file (PDF); ix, 201 pages.
Related to
Replaces
License
Collections
Series/Report Number
Funding information
Isbn identifier
Doi identifier
Previously Published Citation
Suggested citation
Bai, Peng. (2014). Molecular Simulation of Adsorption in Zeolites. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/182735.
Content distributed via the University Digital Conservancy may be subject to additional license and use restrictions applied by the depositor. By using these files, users agree to the Terms of Use. Materials in the UDC may contain content that is disturbing and/or harmful. For more information, please see our statement on harmful content in digital repositories.