Understanding the Dynamics of Complex Nanoparticle and Polymer Solutions Using Molecular Simulations

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dc.contributor.advisorPalmer, Jeremy C.
dc.contributor.committeeMemberConrad, Jacinta C.
dc.contributor.committeeMemberRobertson, Megan L.
dc.contributor.committeeMemberHoward, Michael P.
dc.contributor.committeeMemberPoling-Skutvik, Ryan
dc.creatorKotkar, Shivraj Bhagwatrao
dc.creator.orcid0000-0001-6051-9363
dc.date.accessioned2024-01-27T17:16:41Z
dc.date.createdDecember 2023
dc.date.issued2023-12
dc.date.updated2024-01-27T17:16:42Z
dc.description.abstractUnderstanding nanoparticle dynamics in polymer solutions holds significance for drug delivery and enhanced oil recovery applications. Deviation from the generalized Stokes-Einstein relation occurs when nanoparticle and polymer sizes are comparable. We employ hybrid molecular dynamics-multiparticle collision dynamics (MD--MPCD) simulations to investigate nanoparticle dynamics in semidilute solutions of ring and linear polymers. Nanoparticle diffusivities agrees with predictions from a polymer coupling theory [Cai, Panyukov, and Rubinstein, Macromolecules 44, 7853 (2011)], indicating coupling to segmental relaxations for both polymer architectures. Short-time nanoparticle dynamics exhibit subdiffusive behavior, deviating from coupling theory, instead closely tracking polymer subdiffusive exponents. The strong coupling of nanoparticle dynamics to polymer center-of-mass motions holds for both architectures. We also explore the impact of ring polymer stiffness on nanoparticle dynamics, observing deviations from coupling theory predictions and a vanishing coupling between nanoparticle dynamics and polymer center-of-mass motions with increased stiffness. In our subsequent study, we delve into the dynamics of polymers grafted onto spherical nanoparticles. Mean-square displacements of monomers near the grafting surface show an intermediate plateau, signifying confined dynamics akin to neutron spin-echo experiment reports. This confined dynamics disappears beyond a specific radial distance from the nanoparticle surface, dependent on polymer grafting density. We demonstrate that this dynamical confinement transition adheres to theoretical predictions for the critical distance associated with the structural transition from concentrated brush regime to semidilute brush regime.
dc.description.departmentChemical and Biomolecular Engineering, William A. Brookshire Department of
dc.format.digitalOriginborn digital
dc.format.mimetypeapplication/pdf
dc.identifier.citationPortions of this document appear in: Chen, Renjie, Shivraj B. Kotkar, Ryan Poling-Skutvik, Michael P. Howard, Arash Nikoubashman, Jacinta C. Conrad, and Jeremy C. Palmer. "Nanoparticle dynamics in semidilute polymer solutions: Rings versus linear chains." Journal of Rheology 65, no. 4 (2021): 745-755; and in: Kotkar, Shivraj B., Michael P. Howard, Arash Nikoubashman, Jacinta C. Conrad, Ryan Poling-Skutvik, and Jeremy C. Palmer. "Confined Dynamics in Spherical Polymer Brushes." ACS Macro Letters 12, no. 11 (2023): 1503-1509.
dc.identifier.urihttps://hdl.handle.net/10657/16230
dc.language.isoeng
dc.rightsThe author of this work is the copyright owner. UH Libraries and the Texas Digital Library have their permission to store and provide access to this work. UH Libraries has secured permission to reproduce any and all previously published materials contained in the work. Further transmission, reproduction, or presentation of this work is prohibited except with permission of the author(s).
dc.subjectNanoparticle dynamics
dc.subjectPolymer solutions
dc.subjectMolecular dynamics
dc.titleUnderstanding the Dynamics of Complex Nanoparticle and Polymer Solutions Using Molecular Simulations
dc.type.dcmitext
dc.type.genreThesis
dcterms.accessRightsThe full text of this item is not available at this time because the student has placed this item under an embargo for a period of time. The Libraries are not authorized to provide a copy of this work during the embargo period.
local.embargo.lift2025-12-01
local.embargo.terms2025-12-01
thesis.degree.collegeCullen College of Engineering
thesis.degree.departmentChemical and Biomolecular Engineering, William A. Brookshire Department of
thesis.degree.disciplineChemical Engineering
thesis.degree.grantorUniversity of Houston
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy

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