Molecular Simulation of Olefin Oligomer Blend Phase Behavior
Molecular Simulation of Olefin Oligomer Blend Phase Behavior
复制标题
烯烃低聚物共混物相行为的分子模拟
DOI：
10.1021/acs.macromol.6b00394
复制
发表时间：
2016
期刊：
影响因子：
5.5
通讯作者：
J. Siepmann
中科院分区：
文献类型：
--
作者：
Qile P Chen;Justine D. Chu;Robert F. DeJaco;T. Lodge;J. Siepmann
在吉布斯系综的偏置蒙特卡罗模拟被用来研究的热力学和结构特性与二元烯烃低聚物的混合物，代表聚（乙烯-交替-丙烯），聚丙烯，和头对头聚丙烯的可溶解性。单组分模拟进行计算的内聚能密度，cohesive CED，不同的低聚物，经常被用来估计化合物在液相中的结晶度，但不能测量的高沸点化合物，如聚合物。外推C5至C36低聚物的模拟数据，允许确定三种聚烯烃的无限链长的PEGCED值。计算结果与高分子聚合物的小角中子散射实验值吻合得很好。此外，基于烯烃混合自由能的Flory-Huggins χ参数直接由二元混合物的模拟计算得到.二元丙烯共聚物
Configurational-bias Monte Carlo simulations in the Gibbs ensemble are used to study the thermodynamic and structural properties associated with the miscibility of binary olefin oligomer mixtures representing poly(ethylene-alt-propylene), polypropylene, and head-to-head polypropylene. Single-component simulations are performed to compute the cohesive energy densities, ΠCED, of different oligomers that are often utilized in estimating the miscibilities of compounds in the liquid phase but are not measurable for high-boiling compounds, such as polymers. Extrapolating simulation data for C5 to C36 oligomers allows for determination of the infinite-chain-length ΠCED values of three polyolefins. The results agree remarkably well with values deduced from small-angle neutron scattering experiments on high-molecular-weight polymers. In addition, the Flory–Huggins χ parameters based on the free energy of mixing for pairs of olefins are calculated directly from simulations of binary mixtures. The binary propylene a...