高分子在有吸引力基质上吸附转变的构象力学
Conformational Mechanics of Polymer Adsorption Transitions at Attractive Substrates
摘要：
利用多正则计算机模拟研究了半柔性非格点均聚物模型在吸引衬底附近的构象相。在我们的聚合物-基质模型中，非键合的单体对以及单体和基质通过吸引力范德华力相互作用。为了表征该混合系统的构象相，我们分析了能量和结构量的热波动，以及足够的对接参数。引入与表面吸引力强度有关的溶剂参数，构造并讨论了溶解度-温度相图。除了吸附和解吸的构象的主要阶段，我们确定了其他几个相变，如能量占主导地位的结晶低温结构和球状熵占主导地位的构象之间的冻结过渡。
英文摘要：
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as monomers and the substrate interact via attractive van der Waals forces. To characterize conformational phases of this hybrid system, we analyze thermal fluctuations of energetic and structural quantities, as well as adequate docking parameters. Introducing a solvent parameter related to the strength of the surface attraction, we construct and discuss the solubility-temperature phase diagram. Apart from the main phases of adsorbed and desorbed conformations, we identify several other phase transitions such as the freezing transition between energy-dominated crystalline low-temperature structures and globular entropy-dominated conformations.
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