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Heather J. Kulik. Wang, Mengyi,S.M.Massachusetts Institute of Technology. Massachusetts Institute of Technology. Department of Materials Science and Engineering. Massachusetts Institute of Technology. Department of Materials Science and Engineering 2021-01-05T23:12:01Z 2021-01-05T23:12:01Z 2020 2020 https://hdl.handle.net/1721.1/128996 1227037122 Thesis: S.M., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2020 Cataloged from student-submitted PDF of thesis. Includes bibliographical references (pages 56-61). Water scarcity is one of the largest global challenges, affecting two-thirds of the world population. Water desalination and purification technologies, such as novel membrane processes and materials, are in great demand to produce clean water from contaminated sources or the sea. However, the lack of fundamental understanding of structure-property-performance has hindered the advancement of these techniques. In this study, we address this critical knowledge gap by adapting multiscale computational modeling to better understand the mechanisms of intrinsic molecular interaction in nanofluidic applications. We performed ab initio molecular dynamics to study the nanoscale solvation behavior of selected ions on finite graphene models. The degree of charge transfer between ion and water, and the effect of defects on dynamics and solvation has been investigated. Furthermore, a quantum mechanics/molecular mechanics (QM/MM) model for the accurate description of free energy changes in ion adsorption process has been developed. Lastly, we combined classical molecular dynamics and density functional theory (DFT) to elucidate the dielectric-driven mechanism of ionization behavior in nanoporous polyamide films. We seek to utilize this knowledge for the design of next-generation membranes for separation and water purification. by Mengyi Wang. S.M. S.M. Massachusetts Institute of Technology, Department of Materials Science and Engineering 61 pages eng Massachusetts Institute of Technology MIT theses may be protected by copyright. Please reuse MIT thesis content according to the MIT Libraries Permissions Policy, which is available through the URL provided. http://dspace.mit.edu/handle/1721.1/7582 Materials Science and Engineering. Multiscale computational modeling of nanofluidic transport Thesis application/pdf 2021-01-05T23:12:00Z Publication Master MatSci unknown unknown <Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="939c0ea4-c9ea-47ed-9da1-a695a87432c2"> <Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type> <Language>eng</Language> <Title>Multiscale computational modeling of nanofluidic transport</Title> <PublishedIn> <Publication> </Publication> </PublishedIn> <PublicationDate>2020</PublicationDate> <Authors> <Author> <DisplayName>Wang, Mengyi,S.M.Massachusetts Institute of Technology.</DisplayName> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>Massachusetts Institute of Technology</DisplayName> <OrgUnit /> </Publisher> </Publishers> <License>http://dspace.mit.edu/handle/1721.1/7582</License> <Keyword>Materials Science and Engineering.</Keyword> <Abstract>Water scarcity is one of the largest global challenges, affecting two-thirds of the world population. Water desalination and purification technologies, such as novel membrane processes and materials, are in great demand to produce clean water from contaminated sources or the sea. However, the lack of fundamental understanding of structure-property-performance has hindered the advancement of these techniques. In this study, we address this critical knowledge gap by adapting multiscale computational modeling to better understand the mechanisms of intrinsic molecular interaction in nanofluidic applications. We performed ab initio molecular dynamics to study the nanoscale solvation behavior of selected ions on finite graphene models. The degree of charge transfer between ion and water, and the effect of defects on dynamics and solvation has been investigated. Furthermore, a quantum mechanics/molecular mechanics (QM/MM) model for the accurate description of free energy changes in ion adsorption process has been developed. Lastly, we combined classical molecular dynamics and density functional theory (DFT) to elucidate the dielectric-driven mechanism of ionization behavior in nanoporous polyamide films. We seek to utilize this knowledge for the design of next-generation membranes for separation and water purification.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication>