Density Functional Study for Homodendrimers and Amphiphilic Dendrimers
Density Functional Study for Homodendrimers and Amphiphilic Dendrimers
复制标题
同树枝状聚合物和两亲性树枝状聚合物的密度泛函研究
DOI：
10.1021/acs.jpcb.6b03005
复制
发表时间：
2016-06-23
影响因子：
3.3
通讯作者：
Shi, An-Chang
中科院分区：
文献类型：
--
作者：
Chen, Cangyi;Tang, Ping;Shi, An-Chang
采用经典的密度泛函理论（DFT）研究了树枝状大分子和两亲性树枝状大分子在不同溶剂中的构象，其中明确地处理了排斥体积效应。对于homodendrimers在无热溶剂中，DFT结果预测一个显着的折叠回行为的外代段，支持致密的核心模型。观察到的线圈到球的过渡homodendrimers在不良溶剂。的树枝状大分子的大小，其特征在于由回转半径，< R-g >被发现遵循的缩放关系，< R-d >类似于N-nu，其中N是树枝状大分子的片段的总数。对于两亲性树枝状大分子，DFT结果表明，在最外代的化学修饰是一种有效的方法，驱动端部向周围的树枝状大分子。特别地，具有中空内部结构的构象可以形成具有较长末端间隔基的两亲性树枝状聚合物在选择性溶剂中。由此产生的单分子胶束具有中空的核心和致密的外壳，可以作为一个独特的候选人封装应用，如持续药物释放纳米容器。
The conformation of homodendrimers and amphiphilic dendrimers in various solvents is studied using classical density functional theory (DFT), in which the excluded volume effects are treated explicitly. For homodendrimers in an athermal solvent, DFT results predict a remarkable fold-back behavior for the outer generation of segments, supporting the dense-core model. A coil-to-globule transition is observed for homodendrimers in a poor solvent. The size of the dendrimers, characterized by the radius of gyration, < R-g >, is found to follow the scaling relationship, < R-d > similar to N-nu, where N is the total number of segments of the dendrimers. For amphiphilic dendrimers, DFT results show that chemical modification in the outermost generation is an effective method to drive the ends toward the periphery of the dendrimers. In particular, a conformation with a hollow interior structure could be formed for amphiphilic dendrimers with longer end spacers in a selective solvent. The resulting unimolecular micelles with a hollow core and dense shell could serve as a unique candidate for encapsulation applications, such as sustained-drug-release nano containers.