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Jeffrey C. Grossman. Cohen-Tanugi, David H. (David Henri Michaël) Massachusetts Institute of Technology. Dept. of Materials Science and Engineering. Massachusetts Institute of Technology. Department of Materials Science and Engineering 2013-01-07T21:23:16Z 2013-01-07T21:23:16Z 2012 2012 http://hdl.handle.net/1721.1/76129 821216898 Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2012. Cataloged from PDF version of thesis. Includes bibliographical references (p. 19-21). With conventional water sources in short and decreasing availability, new technologies for water supply have a crucial role to play in addressing the world's clean water needs in the 21st century. In this thesis, we examine how nanometer-scale pores in single-layer freestanding graphene can effectively filter NaCl salt from water. Using classical molecular dynamics, we report the desalination performance of such membranes as a function of pore size, chemical functionalization, and applied pressure. Our results indicate that the membrane's ability to prevent the salt passage depends critically on pore diameter, with pores in the 0.7-0.9 nm range allowing for water flow while blocking ions. Further, an investigation into the role of chemical functional groups bonded to the edges of graphene pores suggests that commonly occurring hydroxyl groups can roughly double the water flux thanks to their hydrophilic character. The increase in water flux comes at the expense of less consistent salt rejection performance, which we attribute to the ability of hydroxyl functional groups to substitute for water molecules in the hydration shell of the ions. Overall, our results indicate that the water permeability of this material is several orders of magnitude higher than conventional reverse osmosis membranes, and that nanoporous graphene may have a valuable role to play for water purification. by David H. Cohen-Tanugi. S.M. 21 p. eng Massachusetts Institute of Technology M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission. http://dspace.mit.edu/handle/1721.1/7582 Materials Science and Engineering. Nanoporous graphene as a desalination membrane : a computational study Thesis application/pdf Publication unknown unknown <Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="7a49b67e-6e14-4b50-a63b-2a75df7b6db8"> <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>Nanoporous graphene as a desalination membrane : a computational study</Title> <PublishedIn> <Publication> </Publication> </PublishedIn> <PublicationDate>2012</PublicationDate> <Authors> <Author> <DisplayName>Cohen-Tanugi, David H. (David Henri Michaël)</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>With conventional water sources in short and decreasing availability, new technologies for water supply have a crucial role to play in addressing the world&apos;s clean water needs in the 21st century. In this thesis, we examine how nanometer-scale pores in single-layer freestanding graphene can effectively filter NaCl salt from water. Using classical molecular dynamics, we report the desalination performance of such membranes as a function of pore size, chemical functionalization, and applied pressure. Our results indicate that the membrane&apos;s ability to prevent the salt passage depends critically on pore diameter, with pores in the 0.7-0.9 nm range allowing for water flow while blocking ions. Further, an investigation into the role of chemical functional groups bonded to the edges of graphene pores suggests that commonly occurring hydroxyl groups can roughly double the water flux thanks to their hydrophilic character. The increase in water flux comes at the expense of less consistent salt rejection performance, which we attribute to the ability of hydroxyl functional groups to substitute for water molecules in the hydration shell of the ions. Overall, our results indicate that the water permeability of this material is several orders of magnitude higher than conventional reverse osmosis membranes, and that nanoporous graphene may have a valuable role to play for water purification.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication>