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<p style="margin: 0in; font-family: Calibri, sans-serif; font-size: 11pt;"><span style="font-family: Arial, sans-serif; font-size: 13.5pt; color: black;"><img alt="Dissertation Defense Announcement at the Cullen College of Engineering" id="x_Picture_x0020_3" style="width: 8.4166in; height: 2.1354in; margin-top: 0px; margin-bottom: 0px;" data-outlook-trace="F:1|T:1" src="cid:image001.png@01DA1C63.E0F65130"></span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 18pt; color: rgb(200, 16, 46);"><b>Understanding the Dynamics of Complex Nanoparticle and Polymer Solutions Using Molecular Simulations</b></span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt;"><b> </b></span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 14pt; color: black;"><b>Shivraj Bhagwatrao Kotkar</b></span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 14pt;"> </span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; color: black;">November 30, 2023; 9:00AM – 11:00AM</span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; color: black;"><br>
<b>Location</b>: Agrawal Engineering Research Building (AERB), Room 222</span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; color: black;"><b>TEAMS</b>:<br>
<a href="https://urldefense.com/v3/__https://teams.microsoft.com/l/meetup-join/19*3ameeting_MzM0OTk5MDYtMmM0NS00M2NhLWIwOWUtYjllM2VhZjYyZGM2*40thread.v2/0?context=*7b*22Tid*22*3a*22170bbabd-a2f0-4c90-ad4b-0e8f0f0c4259*22*2c*22Oid*22*3a*226771da75-5fca-48fb-9efd-f71f5c20778d*22*7d__;JSUlJSUlJSUlJSUlJSUl!!LkSTlj0I!FyXpp0WtrrLM_jC_lnk6q12ZU7njwWaka9HDblkDmjdF5Qhoq9iypwwaQ7KzpAMRqNo4jzTel9NZclQnmSplC0nMug8$" data-auth="NotApplicable" style="margin-top: 0px; margin-bottom: 0px;" id="OWA6f9acb49-ea4d-5a9a-eaac-579365af624b" class="OWAAutoLink" data-loopstyle="linkonly">https://teams.microsoft.com/l/meetup-join/19%3ameeting_MzM0OTk5MDYtMmM0NS00M2NhLWIwOWUtYjllM2VhZjYyZGM2%40thread.v2/0?context=%7b%22Tid%22%3a%22170bbabd-a2f0-4c90-ad4b-0e8f0f0c4259%22%2c%22Oid%22%3a%226771da75-5fca-48fb-9efd-f71f5c20778d%22%7d</a><b> </b></span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; color: black;"><b> </b></span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; color: black;">Meeting ID: 217 020 964 176<br>
Passcode: hoMqMz</span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt;"> </span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; color: black;"><b>Committee Chair:</b><br>
Jeremy Palmer, Ph.D.</span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; color: black;"> </span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; color: black;"><b>Committee Members:</b><br>
Jacinta Conrad, Ph.D. | Megan Robertson, Ph.D. | Michael Howard, Ph.D. | Ryan Poling-Skutvik, Ph.D. </span></p>
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<span style="font-family: Arial, sans-serif; font-size: 12pt; color: rgb(200, 16, 46);"><b>Abstract</b></span></p>
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<span style="font-family: "Times New Roman", serif; font-size: 12pt; line-height: 150%; color: black;">Understanding 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,
<i>Macromolecules</i> <b>44</b>, 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 studies. 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.</span></p>
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<p style="margin: 0in; font-family: Calibri, sans-serif; font-size: 11pt;"><span style="font-family: Arial, sans-serif; font-size: 13.5pt; color: black;"><img alt="Engineered For What's Next" id="x_Picture_x0020_2" style="width: 8.427in; height: 0.8541in; margin-top: 0px; margin-bottom: 0px;" data-outlook-trace="F:1|T:1" src="cid:image002.png@01DA1C63.E0F65130"></span></p>
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