pH响应性聚合物的恒pH模拟
Constant pH simulations of pH responsive polymers.
作者信息
Sharma Arjun, Smith J D, Walters Keisha B, Rick Steven W
机构信息
Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148, USA.
School of Chemical Engineering, Mississippi State University, Mississippi State, Mississippi 39762, USA.
出版信息
J Chem Phys. 2016 Dec 21;145(23):234906. doi: 10.1063/1.4972062.
Polyacidic polymers can change structure over a narrow range of pH in a competition between the hydrophobic effect, which favors a compact state, and electrostatic repulsion, which favors an extended state. Constant pH molecular dynamics computer simulations of poly(methacrylic acid) reveal that there are two types of structural changes, one local and one global, which make up the overall response. The local structural response depends on the tacticity of the polymer and leads to different cooperative effects for polymers with different stereochemistries, demonstrating both positive and negative cooperativities.
在疏水效应（倾向于紧凑状态）和静电排斥（倾向于伸展状态）的竞争中，多酸性聚合物可在较窄的pH范围内改变结构。聚（甲基丙烯酸）的恒pH分子动力学计算机模拟表明，存在两种类型的结构变化，一种是局部的，一种是整体的，它们构成了整体响应。局部结构响应取决于聚合物的立构规整度，并导致具有不同立体化学结构的聚合物产生不同的协同效应，表现出正协同性和负协同性。
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