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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. 相似文献
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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。 相似文献
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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 相似文献
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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. 相似文献
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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... 相似文献
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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. 相似文献
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相反转技术制备环氧树脂水基体系——相反转过程的流变行为研究 总被引:18,自引:0,他引:18
对高乳化剂浓度下的相反转发展过程的流变行为进行了应力扫描、动态频率扫描实验表征.结果表明,乳化剂浓度较高时,体系发生完全相反转;体系在相反转点前为W/O结构,其粘度几乎不随剪切应力的改变而改变,表现为牛顿流体行为;体系在相反转点后为O/W结构,具有很高的粘弹性,并且在较高剪切应力下表现为典型的假塑性.这是由于高分子水基微粒间通过其表面覆盖的表面活性剂与水形成氢键而产生了一种静态结构,此结构在较高剪切应力作用下破坏而导致假塑性. 相似文献
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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. 相似文献