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Advancing gas adsorption characterization of nanoporous materials using molecular simulations
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Pinheiro Dantas, Francisco Silvio. Advancing gas adsorption characterization of nanoporous materials using molecular simulations. Retrieved from https://doi.org/doi:10.7282/t3-74zy-dn33

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TitleAdvancing gas adsorption characterization of nanoporous materials using molecular simulations
NamePinheiro Dantas, Francisco Silvio (author); Neimark, Alexander V (chair); Dutt, Meenakshi (internal member); Chiew, Yee (internal member); Thommes, Matthias (outside member); Rutgers University; School of Graduate Studies
Date Created2021
Other Date2021-05 (degree)
SubjectGas adsorption, Chemical and Biochemical Engineering
Extent1 online resource (xiii, 151 pages)
DescriptionConsistent adsorption characterization of nanoporous materials is imperative for their wider adoption in industry and practical applications. This dissertation considers the current techniques for characterization of nanoporous materials using gas adsorption and proposes new methodologies to advance the field. This is achieved by the extensive use of modeling procedures and the validation against experimental data provided by Prof. Matthias Thommes’ lab and data available in the literature. Strategic application of Monte Carlo methods and other computational schemes provided critical information about the systems considered in this work. First, the influence of temperature on CO2 adsorption focusing on the capillary condensation and hysteresis phenomena is investigated. This study led to the creation of an original methodology for evaluating the pore size distribution in carbons in a wide range of micro- and mesopores from 0.385 to 10 nm from a single isotherm of high-pressure adsorption of CO2 at 273 K. Second, the conventional approaches for characterization of MOFs are demonstrated as unable to describe Ar adsorption isotherms on Cu-BTC structures, one of the most well-known MOF materials. A combination of geometric characterization of MOF crystallographic structure, molecular simulation, and virtual visualization of the adsorption process reveals that the filling of the adjacent pore compartments proceeds in parallel in a complex cooperative fashion. These findings culminated in a novel methodology for pore structure characterization of MOF materials based on matching of the experimental adsorption isotherms to in silico generated fingerprint isotherms of adsorption in individual pore compartments of the ideal crystal.
NotePh.D.
NoteIncludes bibliographical references
Genretheses, ETD doctoral
Persistent URLhttps://doi.org/doi:10.7282/t3-74zy-dn33
LanguageEnglish
CollectionSchool of Graduate Studies Electronic Theses and Dissertations
Organization NameRutgers, The State University of New Jersey
RightsThe author owns the copyright to this work.
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