Molecular Dynamics Simulation of Polymer–Metal Bonds
Molecular Dynamics Simulation of Polymer–Metal Bonds
复制标题
DOI：
10.1163/156856108x305732
复制
发表时间：
2008-01
影响因子：
2.3
通讯作者：
Juan Carlos Suárez Bermejo;Santiago Miguel Alonso;M. Cea;Francisco Lopez Martin
中科院分区：
文献类型：
--
作者：
Juan Carlos Suárez Bermejo;Santiago Miguel Alonso;M. Cea;Francisco Lopez Martin
分子模拟正成为研究材料动力学现象的有力工具。模拟得到了在长度和时间尺度上相互作用的信息，这是实验测量无法获得的，也是连续统理论无法预测的。当涉及到聚合物和金属衬底之间的键合时，这一点尤其有意义。聚合物的一个非常重要的特点是，它们的物理性质不依赖于分子链的详细化学结构，而只依赖于它们的柔韧性，因此它们将能够采用不同的构象。本文对乙烯酯聚合物与钢之间的键合进行了分子模拟。研究了四种不同的聚合物，它们的链长不断增加。原子坐标被调整以降低分子能量。研究了高分子的构象变化，得到了聚合物对相关函数。单个链的旋转半径和端到端距离分布已被用作其灵活性的定量测量。分子链的柔韧性与聚合物与金属基体之间的粘附能之间存在着相关性。两种材料之间的紧密接触在某些点上建立起来，但是距离界面一定距离的每个原子都对系统的粘附能的总价值有贡献。
Molecular simulation is becoming a very powerful tool for studying dynamic phenomena in materials. The simulation yields information about interaction at length and time scales unattainable by experimental measurements and unpredictable by continuum theories. This is especially meaningful when referring to bonding between a polymer and a metal substrate. A very important characteristic of polymers is that their physical properties do not rely on the detailed chemical structure of the molecular chains but only on their flexibility, and accordingly they will be able to adopt different conformations. In this paper, a molecular simulation of the bonding between vinyl ester polymer and steel is presented. Four different polymers with increasing chain lengths have been studied. Atomic co-ordinates are adjusted in order to reduce the molecular energy. Conformational changes in the macromolecules have been followed to obtain the polymer pair correlation function. Radius of gyration and end-to-end distance distributions of the individual chains have been used as a quantitative measurement of their flexibility. There exists a correlation between flexibility of the molecular chains and the energy of adhesion between the polymer and the metal substrate. Close contacts between the two materials are established at certain points but every atom up to a certain distance from the interface contributes to the total value of the adhesion energy of the system.