Molecular dynamics simulation of adsorption of polyethylene glycol on surface of dicalcium silicate

doi:10.3969/j.issn.0438-1157.2013.03.022

CIESC Journal ›› 2013, Vol. 64 ›› Issue (3): 943-948.DOI: 10.3969/j.issn.0438-1157.2013.03.022

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Molecular dynamics simulation of adsorption of polyethylene glycol on surface of dicalcium silicate

YU Haiyan¹, WANG Bo^1,2, PAN Xiaolin¹, LIU Han¹, BI Shiwen¹

1. School of Materials and Metallurgy, Northeastern University, Shenyang 110004, Liaoning, China;
2. School of Material Science and Technology, Hebei University of Science and Technology, Shijiazhuang 050018, Hebei, China

Received:2012-05-22 Revised:2012-10-11 Online:2013-03-05 Published:2013-03-05
Supported by:
supported by the National Natural Science Foundation of China(50974036).

聚乙二醇在硅酸二钙表面吸附的分子动力学模拟

于海燕¹, 王波^1,2, 潘晓林¹, 刘涵¹, 毕诗文¹

1. 东北大学材料与冶金学院,辽宁沈阳 110004;
2. 河北科技大学材料科学与工程学院,河北石家庄 050018

通讯作者: 于海燕(1967—),女,博士,副教授。
作者简介:于海燕(1967—),女,博士,副教授。
基金资助:
国家自然科学基金项目(50974036)。

Abstract

Abstract: The adsorption of polyethylene glycol on the surface of calcium silicate under vacuum and water environments was studied using molecular dynamics simulation.The results indicated that the adsorption ability of polyethylene glycol at(110)layer of β-2CaO·SiO₂ was stronger than other layers.Temperature had little effect on adsorption energy of β-2CaO·SiO₂ and polyethylene glycol between 343—363 K,but chain length of polyethylene glycol affected adsorption energy obviously when chain length was short.Because of adsorption energy between water molecule and polymer/crystal surface,adsorption energy of polyethylene glycol on the surface of calcium aluminate decreased.The results of distribution functions indicated that strong hydrogen bond was formed between O of polyethylene glycol and H_w of water.

Key words: molecular dynamics, β-2CaO·SiO₂, adsorption, polymer

摘要： 采用分子动力学模拟研究了在真空和水溶液环境下聚乙二醇在β-2CaO·SiO₂表面吸附的规律及其机理。在真空环境下聚乙二醇与β-2CaO·SiO₂不同晶面的吸附强弱顺序依次为:(110)>(010)>(011)>(001)≈(101)>(100);而在水溶液环境下其吸附强弱顺序为:(010)≈(110)≈(001)>(011)>(101)>(100)。真空和水溶液环境下在343～363 K时温度对聚乙二醇与β-2CaO·SiO₂(110)晶面相互作用时的单位面积吸附能影响不大,但当在聚合物链节数较小时单位面积吸附能随链节数的增加而明显增加。在水溶液的环境中,分别构造了β-2CaO·SiO₂和聚乙二醇与水分子的径向分布函数,水分子与聚合物、β-2CaO·SiO₂表面之间都存在吸附能,由于水分子较小,其对聚合物与晶面的吸附产生排斥作用,导致聚合物在水环境中与硅酸二钙晶体吸附能降低。

关键词: 分子动力学, 硅酸二钙, 吸附, 聚合物

CLC Number:

TF111.3

YU Haiyan, WANG Bo, PAN Xiaolin, LIU Han, BI Shiwen. Molecular dynamics simulation of adsorption of polyethylene glycol on surface of dicalcium silicate[J]. CIESC Journal, 2013, 64(3): 943-948.

于海燕, 王波, 潘晓林, 刘涵, 毕诗文. 聚乙二醇在硅酸二钙表面吸附的分子动力学模拟[J]. 化工学报, 2013, 64(3): 943-948.

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Molecular dynamics simulation of adsorption of polyethylene glycol on surface of dicalcium silicate

聚乙二醇在硅酸二钙表面吸附的分子动力学模拟

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