MOLECULAR DYNAMICS SIMULATIONS OF ATOMISTIC DETAILED HYDRATION STRUCTURES OF POLY(VINYL METHYL ETHER)

机译：聚乙烯基乙烯基醚原子详细水合结构的分子动力学模拟

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@@Aqueous solutions of poly(vinyl methyl ether) (PVME) exhibit bimodal Lower Critical Solution Temperature (LCST) miscibility behavior with moderate critical solution temperatures around 35～37℃.1-3 The phenomenological results from experiments1-10 and theoretical predictions8-10 cannot provide detailed molecular insights into the observed anomalous phase behavior. Previous work in our group7 utilized quantum mechanics calculations to optimize the structures of the PVME model compound interacting with clusters of 2～5 water molecules and the detailed molecular packing structures with relatively lower energies were obtained.

机译：@@聚乙烯基甲基醚（PVME）水溶液具有双峰的较低临界溶液温度（LCST）混溶性，临界温度在35〜37℃左右。1-3实验1-10的现象学结果和理论预测8- 10无法提供有关观察到的异常相行为的详细分子见解。我们小组以前的工作7利用量子力学计算来优化与2〜5个水分子簇相互作用的PVME模型化合物的结构，并获得了能量相对较低的详细分子堆积结构。

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来源
《International symposium on polymer physics : Preprints》|2008年|p.453-454|共2页
会议地点 Xiamen(CN);Xiamen(CN)
作者
Rongliang Wu; Xiaozhen Yang;
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作者单位

Beijing National Laboratory for Molecular Sciences (BNLMS),State Key Laboratory of Polymer Physics and Chemistry,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;

Beijing National Laboratory for Molecular Sciences (BNLMS),State Key Laboratory of Polymer Physics and Chemistry,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;

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正文语种 eng
中图分类高分子化学（高聚物）;
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1. Molecular Dynamics Simulations of Atomistic Detailed Hydration Structuresof Poly(vinyl methyl ether) [J] . Rongliang Wu, Xinlong Qiu, Xiguo Zeng, Journal of Physical Chemistry & Biophysics . 2015,第6期

机译：聚乙烯基甲基醚原子详细水合结构的分子动力学模拟
2. Molecular dynamics simulations of the hydration of poly(vinyl methyl ether): Hydrogen bonds and quasi-hydrogen bonds [J] . WU RongLiang, Jl Qing, KONG Bin Science in China, Series B. Chemistry . 2008,第8期

机译：聚（乙烯基甲基醚）水合的分子动力学模拟：氢键和准氢键
3. Towards the simulation of poly(vinyl phenol)/poly(vinyl methyl ether) blends by atomistic molecular modelling [J] . Patricia Gestoso, Josee Brisson Polymer: The International Journal for the Science and Technology of Polymers . 2003,第8期

机译：通过原子分子模型模拟聚乙烯基苯酚/聚乙烯基甲基醚混合物
4. MOLECULAR DYNAMICS SIMULATIONS OF ATOMISTIC DETAILED HYDRATION STRUCTURES OF POLY(VINYL METHYL ETHER) [C] . Rongliang Wu, Xiaozhen Yang International symposium on polymer physics . 2008

机译：聚（乙烯基甲醚）原子详细水化结构的分子动力学模拟
5. Molecular dynamic simulation of thermo-mechanical properties of ultra-thin poly(methyl methacrylate) films [D] . Silva Hernandez, Carlos Ardenis 2010

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6. Data including GROMACS input files for atomistic molecular dynamics simulations of mixed asymmetric bilayers including molecular topologies equilibrated structures and force field for lipids compatible with OPLS-AA parameters [O] . Tomasz Róg, Adam Orłowski, Alicia Llorente, 2016

机译：包括GROMACS输入文件的数据用于混合不对称双层分子的原子分子动力学模拟包括与OPLS-AA参数兼容的脂质的分子拓扑平衡结构和力场
7. Structure and Dynamics of Poly(methyl-methacrylate)/Graphene systems through Atomistic Molecular Dynamics Simulations [O] . Rissanou A., Harmandaris Vagelis A. 2013

机译：聚（甲基丙烯酸甲酯）/石墨烯体系的结构与动力学的原子分子动力学模拟
8. Thermodynamic and Kinetic Behavior of the Polystyrene/Poly(vinyl methyl ether) Blend as Studied by Excimer Fluorescence [R] . Frank, C. W. 1986

机译：用准分子荧光法研究聚苯乙烯/聚（乙烯基甲基醚）共混物的热力学和动力学行为

MOLECULAR DYNAMICS SIMULATIONS OF ATOMISTIC DETAILED HYDRATION STRUCTURES OF POLY(VINYL METHYL ETHER)

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