Due to its unique physical properties, graphene has shown great promise as an additive to Polymer Matrix Composites (PMCs) for material property enhancement. Achieving homogeneous dispersion of the graphene platelets within a polymeric network is critical to realizing these enhancements. Research has shown that achieving homogeneous dispersion of graphene platelets within PMCs is challenging as graphene is immiscible with most polymeric networks. This work used Molecular Dynamics (MD) simulations to demonstrate dispersion of graphene platelets within PMCs is inhibited by molecular surface charge potentials. Further simulations were conducted to demonstrate functionalized forms of graphene, specifically graphene oxide, have altered surface charge potentials which render them miscible within PMCs. To quantify the effect of platelet dispersion, a method of estimating Young’s modulus by micro-mechanical approximations was examined. Functionalized forms of graphene are preferable for use as reinforcement in PMCs, both in terms of generating a consistent homogenous material and in the feasibility of large-scale manufacturing of the material.
","abstract_html":"<p>Due to its unique physical properties, graphene has shown great promise as an additive to Polymer Matrix Composites (PMCs) for material property enhancement. Achieving homogeneous dispersion of the graphene platelets within a polymeric network is critical to realizing these enhancements. Research has shown that achieving homogeneous dispersion of graphene platelets within PMCs is challenging as graphene is immiscible with most polymeric networks. This work used Molecular Dynamics (MD) simulations to demonstrate dispersion of graphene platelets within PMCs is inhibited by molecular surface charge potentials. Further simulations were conducted to demonstrate functionalized forms of graphene, specifically graphene oxide, have altered surface charge potentials which render them miscible within PMCs. To quantify the effect of platelet dispersion, a method of estimating Young’s modulus by micro-mechanical approximations was examined. Functionalized forms of graphene are preferable for use as reinforcement in PMCs, both in terms of generating a consistent homogenous material and in the feasibility of large-scale manufacturing of the material.</p>","abstract_has_math":false,"creators":["Reil, Matthew Alan"],"institution":null,"degree_name":"M. S.","degree_level":"Masters Thesis","degree_discipline":null,"degree_department":null,"school":null,"contributors":["Maciej Kumosa","Sandra S. Eaton","Joe Hoffman","Paul Predecki"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2020,"date_issued":"2020-01-01T08:00:00Z","date_published":"2020-01-01T08:00:00Z","updated_at":"2026-07-24T02:03:35Z","subjects":["Graphene composites","Molecular dynamics","Polymer composites","Materials Science and Engineering","Nanoscience and Nanotechnology","Polymer and Organic Materials"],"languages":["en"],"rights":["Copyright is held by the author. User is responsible for all copyright compliance.
"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://digitalcommons.du.edu/etd/1830","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Maciej Kumosa","Sandra S. Eaton","Joe Hoffman","Paul Predecki"]},{"key":"dc:creator","label":"Author","values":["Reil, Matthew Alan"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.available","label":"Dc Date Available","values":["2021-03-02T08:00:00Z"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Masters Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M. S."]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Graphene composites","Molecular dynamics","Polymer composites","Materials Science and Engineering","Nanoscience and Nanotechnology","Polymer and Organic Materials"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright is held by the author. User is responsible for all copyright compliance.
"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://digitalcommons.du.edu/etd/1830"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Due to its unique physical properties, graphene has shown great promise as an additive to Polymer Matrix Composites (PMCs) for material property enhancement. Achieving homogeneous dispersion of the graphene platelets within a polymeric network is critical to realizing these enhancements. Research has shown that achieving homogeneous dispersion of graphene platelets within PMCs is challenging as graphene is immiscible with most polymeric networks. This work used Molecular Dynamics (MD) simulations to demonstrate dispersion of graphene platelets within PMCs is inhibited by molecular surface charge potentials. Further simulations were conducted to demonstrate functionalized forms of graphene, specifically graphene oxide, have altered surface charge potentials which render them miscible within PMCs. To quantify the effect of platelet dispersion, a method of estimating Young’s modulus by micro-mechanical approximations was examined. Functionalized forms of graphene are preferable for use as reinforcement in PMCs, both in terms of generating a consistent homogenous material and in the feasibility of large-scale manufacturing of the material.
"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Graphene/Oxide Interactions with Polymer Networks Modeled Using Molecular Dynamics"]}]}],"canonical_facts":{"dc:contributor":["Maciej Kumosa","Sandra S. Eaton","Joe Hoffman","Paul Predecki"],"dc:creator":["Reil, Matthew Alan"],"dc:date.available":["2021-03-02T08:00:00Z"],"dc:description.abstract":["Due to its unique physical properties, graphene has shown great promise as an additive to Polymer Matrix Composites (PMCs) for material property enhancement. Achieving homogeneous dispersion of the graphene platelets within a polymeric network is critical to realizing these enhancements. Research has shown that achieving homogeneous dispersion of graphene platelets within PMCs is challenging as graphene is immiscible with most polymeric networks. This work used Molecular Dynamics (MD) simulations to demonstrate dispersion of graphene platelets within PMCs is inhibited by molecular surface charge potentials. Further simulations were conducted to demonstrate functionalized forms of graphene, specifically graphene oxide, have altered surface charge potentials which render them miscible within PMCs. To quantify the effect of platelet dispersion, a method of estimating Young’s modulus by micro-mechanical approximations was examined. Functionalized forms of graphene are preferable for use as reinforcement in PMCs, both in terms of generating a consistent homogenous material and in the feasibility of large-scale manufacturing of the material.
"],"dc:format":["application/pdf"],"dc:identifier":["https://digitalcommons.du.edu/etd/1830"],"dc:language":["en"],"dc:rights":["Copyright is held by the author. User is responsible for all copyright compliance.
"],"dc:subject":["Graphene composites","Molecular dynamics","Polymer composites","Materials Science and Engineering","Nanoscience and Nanotechnology","Polymer and Organic Materials"],"dc:title":["Graphene/Oxide Interactions with Polymer Networks Modeled Using Molecular Dynamics"],"thesis:degree_level":["Masters Thesis"],"thesis:degree_name":["M. S."]},"updated_at":"2026-07-24T02:03:35Z"}