The unperturbed state of dendrimers
The unperturbed state of dendrimers
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DOI：
10.1063/1.1319654
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发表时间：
2000-11
影响因子：
4.4
通讯作者：
F. Ganazzoli;R. Ferla
中科院分区：
文献类型：
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作者：
F. Ganazzoli;R. Ferla
我们报告的理论研究的未扰动状态的树枝状聚合物，这是实现时，第二维里系数变为等于零。这个条件是通过分子间自由能的消失来实现的，分子间自由能是通过两个分子之间的两体和三体相互作用的相互补偿来获得的。这个程序，这使我们能够确定作为其生成的函数的树枝状聚合物的Θ温度，是耦合到分子内构象的问题，通过最小化的分子内自由能确定。后者解释了分子内的两体和三体相互作用，以及构型熵。我们发现，Θ温度是树枝状聚合物生成g的递减函数，在大g时下降变得相对快，但几乎与相邻分支点之间的链段数（在我们的情况下为一个或两个）无关。在Θ温度下，分子内剩余的三体相互作用不存在。
We report a theoretical study of the unperturbed state of dendrimers, which is realized when the second virial coefficient becomes equal to zero. This condition is achieved through a vanishing of the intermolecular free energy, which is obtained by mutual compensation of the two- and three-body interactions between two molecules. This procedure, which permits us to determine the Θ temperature of dendrimers as a function of their generation, is coupled to the problem of the intramolecular conformation, determined by minimization of the intramolecular free energy. The latter accounts for the two- and three-body interactions within the molecule, and for the configurational entropy. We find that the Θ temperature is a decreasing function of the dendrimer generation g, the decrease becoming relatively fast at large g, but is almost independent of the number of segments (one or two in our case) between adjacent branch points. At the Θ temperature, the residual three-body interactions within the molecule not com...