拉格朗日-欧拉方法模拟高分子复杂流体平面绕流

为验证拉格朗日 欧拉方法的准确性 ,对高分子溶液的 2∶1绕圆柱流动问题进行了数值模拟 ,采用单松弛时间的PhanThien Tanner本构方程 ,得到PIB/C14溶液在De =0 93的绕流计算结果 ,同Baaijens等所做的绕流实验中的稳态流场物理量的测量结果进行了比较 ,在定量上取得较好的一致性 .证明拉格朗日 欧拉方法能够在定性上乃至在定量上准确地预报高分子复杂流体的流动行为 ,在描述真实的物理过程时是合理、准确的     

球状蛋白质分子中氨基酸紧密接触对性质的研究

采用CSU软件 (Contactsofstructuralunits) ,对 61种球状蛋白质分子中氨基酸紧密接触对 (Residue residuecontact)进行了研究 .重点研究了不同氨基酸在形成远程紧密接触对 (Long rangecontact)和近程紧密接触对 (Short rangecontact)时的不同能力 .发现氨基酸Leu,Val,Ile,Met,Phe,Tyr,Cys,Trp(疏性氨基酸 ,H)比较容易形成远程紧密接触对 ,氨基酸Glu,Gln ,Asp ,Asn,Lys,Ser,Arg,Pro(亲水氨基酸 ,P)比较难形成远程紧密接触对 ,而氨基酸Ala,Gly,Thr,His(中性氨基酸 ,N)在形成远程紧密接触对时能力一般 .它们平均每个氨基酸可形成 6 0 3 ,3 64和 4 43个远程紧密接触对 .同时它们在形成近程紧密接触对时能力非常接近 ,平均每个氨基酸可形成的近程紧密接触对数目在 2 3 4～ 2 85变化 ,差别非常小 .亲水氨基酸 (P) ,中性氨基酸 (N)和疏水性氨基酸 (H)在蛋白质分子结构稳定性上起着不同的作用     

聚丙烯熔体的零切变粘度与粘均分子量的关系

<正> 零切变粘度η_0是聚丙烯熔体流变性能的一个基本物理量,零切变粘度-分子量关系不仅具有理论上的兴趣,而且也有较大的实用意义。在文献中零切变粘度通常都是用毛细管粘度计数据外推求得的,但是由于聚丙烯熔体有较强的非牛顿性,即使在毛细管粘度计测量下限测得的粘度仍表现出明显的切变速率依赖性。因此,难于用外推的方法     

SCATTERING FUNCTION OF POLYMER BLENDS

For a system of flexible polymer molecules, the concepts of two concentrations, namely the segmental and the molecular concentrations, have been proposed in this paper. The former is equivalent to the volume fraction. The latter can be defined as the number of the gravity centers of macromolecules in a unit volume. The two concentrations should be correlated with each other by the conformational function of the polymer chain and should be discussed in different thermodynamic equations. On the basis of these concepts it has been proved that the Flory-Huggins entropy of mixing should be the result of the mixing “ideal gases of the gravity centers of macromolecules“. The general correlation between the free energy of mixing and the scattering function (structural factor) of polymer blends has been studied based on the general fluctuation theory. When the Flory-Huggins free energy of mixing is adopted, the de Gennes scattering function of a polymer blend can be derived.     

聚合物体系散射函数的热力学基础

利用链段浓度和链头浓度的概念，根据热力学涨落理论，给出了聚合物二元共混体系ｄｅＧｅｎｎｅｓ散射函数的一个普遍的热力学证明，指出了这个函数和Ｆｌｏｒｙ－Ｈｕｇｇｉｎｓ共混自由能公式一样，也依赖于忽略构象涨落的假设．     

Combinational simulations of free energy of polymer solution

It is conceptually proposed that the total entropy of polymer solution is contributed from two distinct parts: the positional and the oomformational. The former can be represented analytically, while the latter can be simulated with the random self-avoiding walk model on the simple cubic lattice for multichain systems. The obtained results indicated that both the conformational entropy and the mixing heat are consistent with the scaling laws wry well.     

聚合物降解的 Monte Carlo 研究

<正> 聚合物(化学纤维、塑料和橡胶等)降解的研究对于聚合物加工和老化具有重要的实用意义.钱型聚合物的分子由 x 个链节以 x-1个化学键串联结合而成,x 称为链长或聚合度,它的分子量就是 mx,m 为一个链节的分子量.化学结合键的断裂就是降解,每发生一次断裂,一个链长为 x 的分子就分解为两个较小的分子.降解过程数学分析的任务就是研究聚合物分子量随降解程度的变化.由于聚合物通常包含着各种不同链长的分子,所论及的链长和分子量一般是指某种平均值.链长 x 的分子数占聚合物分子总数的     

直接计数法模拟聚合物链自由能

直接计数法模拟聚合物链自由能赵得禄，周学东（中国科学院化学研究所北京１０００８３关键词模拟计算，构象熵，自由能在高分子溶液和共混体系的模拟中，体系的自由能和熵的计算是一个长期未解决的问题．近年来我们建立了链构象的统计计数法，用来计算高分子无热体系的构...     

COMPUTER SIMULATION OF A SINGLE POLYMER CHAIN IN DIFFERENT SOLVENTS

In the present paper, the behavior of a single polymer chain under various solvent conditions was modeled by self-avoiding walks (SAW) with nearest neighbors attraction Δε on a simple cubic lattice. Determination of the θ-condition wasbased on the numerical results of the mean square radius of gyration and end-to-end distance. It was found that at the θtemperatue Δε/kT equals -0.27. The exponents a in the Mark-Houwink equation with different interaction parameters areconsistent with the results of experiments: under θ-condition, a = 0.5, and for a good solvent α= 0.74-0.84, respectively.     

高聚物亚浓溶液区标度律的蒙特卡洛模拟

利用蒙特卡洛模拟方法对线形链和星形键在亚浓溶液区的标度律作了验证与讨论。我们的计算结果证明线形链渗透压Π与体积分数Φ在亚浓溶液区的标度规律是与德热纳的理论结果相一致的。同时还证明了星形链在亚浓溶液区具有与线形链相同的标度行为。