{"id":{"repo_id":"wfu","oai_identifier":"oai:wakespace.lib.wfu.edu:10339/59283"},"canonical_url":"https://search.dev.ndltd.org/etd/wfu/oai:wakespace.lib.wfu.edu:10339/59283","repository":{"repo_id":"wfu","name":"Wake Forest University","base_url":"https://wakespace.lib.wfu.edu/oai/request"},"display":{"title":"FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS","abstract":"The problems associated with anthropogenic climate change arise from the reliance on fossil fuels for energy and the greenhouse gas emissions that are produced. A two-fold solution to reversing the effects from anthropogenic climate change involves finding a clean alternative fuel source and mitigating the amount of greenhouse gases that will be continued to be produced and those that are already in the atmosphere. I present work in this thesis that is able to address both problems. Metal organic framework (MOF) materials are highly-tunable porous materials with affinities toward small-molecule uptake. In particular, I look to study and improve a particular MOF, i.e. MOF74, as a viable hydrogen storage material and carbon capture tool. This is done through first-principles calculations with a focus on correctly describing van der Waals interactions in order to best model small-molecule adsorption inside the pore of MOF74.","abstract_html":"The problems associated with anthropogenic climate change arise from the reliance on fossil fuels for energy and the greenhouse gas emissions that are produced. A two-fold solution to reversing the effects from anthropogenic climate change involves finding a clean alternative fuel source and mitigating the amount of greenhouse gases that will be continued to be produced and those that are already in the atmosphere. I present work in this thesis that is able to address both problems. Metal organic framework (MOF) materials are highly-tunable porous materials with affinities toward small-molecule uptake. In particular, I look to study and improve a particular MOF, i.e. MOF74, as a viable hydrogen storage material and carbon capture tool. This is done through first-principles calculations with a focus on correctly describing van der Waals interactions in order to best model small-molecule adsorption inside the pore of MOF74.","abstract_has_math":false,"creators":["Arter, Calvin"],"institution":"Wake Forest University","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2016,"date_issued":"2016","date_published":"2016","updated_at":"2026-07-27T22:01:58Z","subjects":["Density Functional Theory"],"languages":["en"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10339/59283","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Arter, Calvin"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2016-05-21T08:35:40Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2018-05-20T08:30:13Z"]},{"key":"dc:date.issued","label":"Date","values":["2016"]},{"key":"dc:publisher","label":"Institution","values":["Wake Forest University"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Density Functional Theory"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10339/59283"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["The problems associated with anthropogenic climate change arise from the reliance on fossil fuels for energy and the greenhouse gas emissions that are produced. A two-fold solution to reversing the effects from anthropogenic climate change involves finding a clean alternative fuel source and mitigating the amount of greenhouse gases that will be continued to be produced and those that are already in the atmosphere. I present work in this thesis that is able to address both problems. Metal organic framework (MOF) materials are highly-tunable porous materials with affinities toward small-molecule uptake. In particular, I look to study and improve a particular MOF, i.e. MOF74, as a viable hydrogen storage material and carbon capture tool. This is done through first-principles calculations with a focus on correctly describing van der Waals interactions in order to best model small-molecule adsorption inside the pore of MOF74."]},{"key":"dc:title","label":"Title","values":["FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS"]}]}],"canonical_facts":{"dc:creator":["Arter, Calvin"],"dc:date.accessioned":["2016-05-21T08:35:40Z"],"dc:date.available":["2018-05-20T08:30:13Z"],"dc:date.issued":["2016"],"dc:description.abstract":["The problems associated with anthropogenic climate change arise from the reliance on fossil fuels for energy and the greenhouse gas emissions that are produced. A two-fold solution to reversing the effects from anthropogenic climate change involves finding a clean alternative fuel source and mitigating the amount of greenhouse gases that will be continued to be produced and those that are already in the atmosphere. I present work in this thesis that is able to address both problems. Metal organic framework (MOF) materials are highly-tunable porous materials with affinities toward small-molecule uptake. In particular, I look to study and improve a particular MOF, i.e. MOF74, as a viable hydrogen storage material and carbon capture tool. This is done through first-principles calculations with a focus on correctly describing van der Waals interactions in order to best model small-molecule adsorption inside the pore of MOF74."],"dc:identifier.uri":["http://hdl.handle.net/10339/59283"],"dc:language.iso":["en"],"dc:publisher":["Wake Forest University"],"dc:subject":["Density Functional Theory"],"dc:title":["FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS"],"dc:type":["Thesis"]},"updated_at":"2026-07-27T22:01:58Z"}