| AB2型聚合物流体的表面结构性质 |
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| 引用本文： | 宋建民,姚宁,朱玲欣.AB2型聚合物流体的表面结构性质[J].高等学校化学学报,2011,32(6):1418-1423. |
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| 作者姓名： | 宋建民 姚宁 朱玲欣 |
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| 作者单位： | 1. 河北农业大学理学院, 保定 071001;
2. 廊坊师范学院, 廊坊 110016 |
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| 基金项目： | 河北农业大学非生命学科和新兴发展学科基金，保定市科技局科研基金，河北教育厅科学研究计划项目，科学技术研究与发展指导计划项目 |
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| 摘 要： | 在密度泛函理论(DFT)框架下, 应用改进的基本度量理论(MFMT)表达硬球作用对自由能泛函的贡献, 根据统计力学理论结合加权密度近似(WDA)表达聚合作用对自由能泛函的贡献, 建立了描述AB2型聚合物流体的化学势, 得到了聚合物流体在硬球颗粒表面的密度分布表达式, 计算了聚合物流体在硬球颗粒表面附近的密度分布, 并探讨了体积分数、聚合程度和硬球颗粒尺度对体系密度分布的影响. 此外, 通过体系密度分布, 进一步分析了体积分数、聚合程度和硬球颗粒尺度与剩余吸附的关系.
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| 关 键 词： | 密度泛函理论 聚合程度 剩余吸附 |
| 收稿时间： | 2010-06-30 |
Structures of AB2 Polymerization Fluids Near Solid Surfaces |
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| SONG Jian-Min,YAO Ning,ZHU Ling-Xin.Structures of AB2 Polymerization Fluids Near Solid Surfaces[J].Chemical Research In Chinese Universities,2011,32(6):1418-1423. |
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| Authors: | SONG Jian-Min YAO Ning ZHU Ling-Xin |
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| Institution: | 1. College of Sciences, Agriculture University of Hebei, Baoding 071001, China;
2. Langfang Teachers College, Langfang 110016, China |
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| Abstract: | Within the framework of the density functional theory (DFT), the free energy function was formulated in terms of the modified fundamental measure theory (MFMT) for hard sphere repulsion and the statistical mechanic theory with the weighted density approximation (WDA) for polymerization. The chemical potential for the AB2 polymerization fluids was established and the expression of the density profiles of the polymerization fluids around a spherical particle was derived. The influence of the reaction conversion, the volume fraction and the spherical particle dimension on density profiles was discussed. Furthermore, the relation of the reaction conversion, the volume fraction and the spherical particle dimension to excess adsorptions was also analyzed in terms of the density profiles. |
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| Keywords: | Density functional theory Reaction conversion Excess adsorption |
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