Molecular Dynamics Simulations of Surface Hydration Layers Near Non-fouling Polymer Membranes

doi:10.6023/A13010068

Acta Chimica Sinica ›› 2013, Vol. 71 ›› Issue (04): 649-656.DOI: 10.6023/A13010068 Previous Articles Next Articles

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聚合物防污材料表面水化层的分子动力学模拟

张恒^a,b, 王华^a, 蔺存国^b, 王利^b, 苑世领^a

a 山东大学化学与化工学院济南 250100;
b 海洋腐蚀与防护国家级重点实验室中国船舶重工集团公司第七二五研究所青岛 266101

投稿日期:2013-01-14 发布日期:2013-03-15
通讯作者: 苑世领 E-mail:shilingyuan@sdu.edu.cn
基金资助:
项目受海洋腐蚀与防护重点实验室开放基金(No. KF120404)和国家自然科学基金(No. 21173128)资助.

Molecular Dynamics Simulations of Surface Hydration Layers Near Non-fouling Polymer Membranes

Zhang Heng^a,b, Wang Hua^a, Lin Cunguo^b, Wang Li^b, Yuan Shiling^a

a School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100;
b Science and Technology on Marine Corrosion and Protection Laboratory, Luoyang Ship Material Research Institute (LSMRI), Qingdao 266101

Received:2013-01-14 Published:2013-03-15
Supported by:
Project supported by the Science and Technology on Marine Corrosion and Protection Laboratory Open Research Fund (No. KF120404) and the National Natural Science Foundation of China (No. 21173128).

The prevention of nonspecific protein adsorption was a big challenge in biomedical and marine fields. Recent studies of the mechanisms of non-fouling materials have identified a strong correlation between material surface hydration and resistance to nonspecific protein adsorption. To investigate the molecular mechanism of two typical non-fouling materials PDMS and pSBMA on molecular level, a series of molecular dynamics simulations were conducted. This work concentrated on the structure properties and dynamic behaviors of water molecules that belong to the non-fouling membranes’ surface hydration layers. Water's behavior near the membrane were analyzed in energetic, dynamics and structure aspects: PMFs (potential of mean force) between hydration layer water and polymer surfaces indicated pSBMA has more advantages on binding water molecules energetically; the analyzing of diffusion coefficients, residence time, and dipole residence time of hydration layer water showed pSBMA has slower dynamics properties which demonstrate water molecules were tightly bonded by pSBMA; the illustration of atoms density profile, hydrogen bond and their number distribution showed a rich hydrogen bond network structure around pSBMA. Based on above, following conclusions were then speculated: 1) the hydration layer near non-fouling membrane has a strong relationship with the nonspecific protein adsorption which forms a physical and energy barrier during particles in solution (including proteins) come into contact with non-fouling membranes. 2) Comparing with PDMS, pSBMA as a zwitterionic polymer can bind water molecules more strongly via both electrostatic and hydrogen bonding. And the caging effects of water network formed around pSBMA can also reduce water molecules’ mobility. All these lead to a stable hydration layer that prevents non-specific protein adsorption. Simply, pSBMA generated a more energetic advantaged, tightly bounded and structured water layer by electrostatic, hydrogen bonding and caging effect. This hydration layer prevents protein from approaching the surface, resulting in a better non-fouling surface than PDMS.

Key words: poly-dimethylsiloxane, poly-sulfobetaine methacrylate, bio-fouling, non-fouling material, molecular dynamics

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Zhang Heng, Wang Hua, Lin Cunguo, Wang Li, Yuan Shiling. Molecular Dynamics Simulations of Surface Hydration Layers Near Non-fouling Polymer Membranes[J]. Acta Chimica Sinica, 2013, 71(04): 649-656.

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聚合物防污材料表面水化层的分子动力学模拟

Molecular Dynamics Simulations of Surface Hydration Layers Near Non-fouling Polymer Membranes

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