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Nguyen, Hang (2020) MOLECULAR DYNAMICAL SIMULATION OF METAL-CROSSLINKED HYDROGELS. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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We develop a computational model to study the compaction, network topology and elastic response of hydrogel as a function of crosslink density. Our simulations start with a covalently bonded polymer network, to which we introduce additional crosslinks by binding metal cations to reactive groups distributed along the polymer chains. We find that these crosslinks increase the compaction of the polymer network in two ways: (i) by crosslinking neighboring groups on the same polymer chain and thereby shortening the effective length of polymer chains, and (ii) by linking together two or more distinct polymer chains. These two effects combine to overall hydrogel contraction and stiffening. Our results show that the elastic modulus of the hydrogel increases significantly due to the additional crosslinks, in agreement with recent experimental observations. With the help of computer simulations, we find the relations between parameters of our model and chemical characteristics of the hydrogel such as the modulus, the compaction of hydrogel, or the average number of reactive groups bound to a single crosslinker. We analyze geometric and topological characteristics of the hydrogel, such as the time evolution of distance between groups in the hydrogel, or the proportion of crosslinks that are retained, broken or newly formed during the course of simulations. These characteristics help us better understand the internal structure of the hydrogel and explain experimental observations such as the compaction of the hydrogel when metal crosslinkers are introduced. Despite its simplicity, the model qualitatively captures the important chemical properties of the crosslinkers.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Nguyen, Hanghtn3@pitt.eduhtn30000-0002-8462-1191
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairSwigon, Davidswigon@pitt.eduswigon0000-0002-9579-8873
Committee CoChairVainchtein, Annaaav4@pitt.eduaav4
Committee MemberMeyer, Taratmeyer@pitt.edutmeyer0000-0002-9810-454X
Committee MemberDoiron, Brentbdoiron@pitt.edubdoiron0000-0002-6916-5511
Date: 16 January 2020
Date Type: Publication
Defense Date: 10 October 2016
Approval Date: 16 January 2020
Submission Date: 1 December 2019
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Number of Pages: 106
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Mathematics
Degree: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: molecular dynamics, simulation, hydrogel, ion, crosslink
Date Deposited: 16 Jan 2020 19:19
Last Modified: 16 Jan 2020 19:19

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