Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations

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题名:	Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations
作者:	He,Y;Shao,Q;Tsao,HK;Chen,SF;Goddard,WA;Jiang,SY
贡献者:	化學工程與材料工程學系
关键词:	POLYMER-WATER INTERACTION;CROSS-LINKED HYDROGELS;GELS;METHACRYLATE;COPOLYMER;MEDICINE;BEHAVIOR;BIOLOGY;DESIGN
日期:	2011
上传时间:	2012-03-27 16:27:56 (UTC+8)
出版者:	國立中央大學
摘要:	In this work, molecular dynamics simulations were performed to study a carboxybetaine methacrylate (CBMA) hydrogel under various swelling states. The water content in this study ranged from 28% to 91% of the total weight of the hydrogel. Three transitions of the CBMA hydrogel were observed as the water content increased. The first transition occurs when the water content increases from 33% to 37%. The observed kink in the self-diffusion coefficient of water indicates that the hydration of the polymer network of the hydrogel is saturated; the further added water is in a less confined state. The second transition was found to be related to the physical cross-links of the polymer network. As the water content rises to above 62%, the lifetime of the physical cross-links decreases significantly. This abrupt change in the lifetime indicates that the transition represents the equilibrium swelling state of the hydrogel. Finally, the third transition was observed when the water content goes above 81%. The significant increases in the bond and angle energies of the polymer network indicate that the hydrogel reaches its upper limit swelling state at this transition. These results are comparable to previously published experimental studies of similar zwitterionic hydrogels.
關聯:	JOURNAL OF PHYSICAL CHEMISTRY B
显示于类别:	[Department of Chemical and Materials Engineering] journal & Dissertation

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