Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory
文献类型：期刊论文
| 作者 | Li ZW ; Lu ZY ; Sun ZY ; Li ZS ; An LJ |
| 刊名 | journal of physical chemistry b
 |
| 出版日期 | 2007 |
| 卷号 | 111期号:21页码:5934-5940 |
| 关键词 | UNITED-ATOM DESCRIPTION SURFACE-TENSION TRANSFERABLE POTENTIALS PHASE-EQUILIBRIA POLYMER BLENDS DIAGRAMS ALKANES CRYSTALLIZATION THERMODYNAMICS MISCIBILITY |
| ISSN号 | 1520-6106 |
| 通讯作者 | lu zy |
| 中文摘要 | molecular dynamics simulations are adopted to calculate the equation of state characteristic parameters p*, rho*, and t* of isotactic polypropylene (ipp) and poly(ethylene-co-octene) (peoc), which can be further used in the sanchez-lacombe lattice fluid theory (sllft) to describe the respective physical properties. the calculated t* is a function of the temperature, which was also found in the literature. to solve this problem, we propose a boltzmann fitting of the data and obtain t* at the high-temperature limit. with these characteristic parameters, the pressure-volume-temperature (pvt) data of ipp and peoc are predicted by the sllft equation of state. to justify the correctness of our results, we also obtain the pvt data for ipp and peoc by experiments. good agreement is found between the two sets of data. by integrating the euler-lagrange equation and the cahn-hilliard relation, we predict the density profiles and the surface tensions for ipp and peoc, respectively. furthermore, a recursive method is proposed to obtain the characteristic interaction energy parameter between ipp and peoc. this method, which does not require fitting to the experimental phase equilibrium data, suggests an alternative way to predict the phase diagrams that are not easily obtained in experiments. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000246695100019 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/13385]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li ZW,Lu ZY,Sun ZY,et al. Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory[J]. journal of physical chemistry b,2007,111(21):5934-5940. |
| APA | Li ZW,Lu ZY,Sun ZY,Li ZS,&An LJ.(2007).Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory.journal of physical chemistry b,111(21),5934-5940. |
| MLA | Li ZW,et al."Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory".journal of physical chemistry b 111.21(2007):5934-5940. |
入库方式： OAI收割
来源：长春应用化学研究所
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