CFD Research Corporation, 215 Wynn Drive, Huntsville, AL 35805, USA.
J Mol Model. 2011 Dec;17(12):3219-28. doi: 10.1007/s00894-011-0996-5. Epub 2011 Mar 3.
Many applications, ranging from neural prosthetics and cardiac rhythm management systems to organics-based flexible display, can benefit from the engineering of parylene-metal-parylene structures via selective deposition. Despite several experimental studies, the mechanism responsible for this selective deposition is not clear and is the subject of the current paper. Towards this goal, we used the quantum semiempirical Hamiltonian (QSH) solver coupled to a molecular dynamic (MD) model, which is particularly suited to study parylene-metal interactions due to its ability to determine the different pathways of the transformations involving making and breaking of chemical and physical bonds. The simulation results of selective deposition of various parylene chains on titanium dioxide and gold surfaces are presented. Time-dependent bond orders were used to quantify the deposition process. The mechanism of metal atom adhesion to parylene was also discussed to provide insights into the formation of defects in metal/parylene interfaces.
许多应用，从神经修复和心脏节律管理系统到基于有机的柔性显示器，都可以受益于通过选择性沉积工程化的对二甲苯-金属-对二甲苯结构。尽管已经进行了一些实验研究，但负责这种选择性沉积的机制尚不清楚，这也是当前论文的主题。为此，我们使用了量子半经验哈密顿量（QSH）求解器与分子动力学（MD）模型相结合，由于其能够确定涉及化学键和物理键的形成和断裂的不同转化途径，因此特别适合研究对二甲苯-金属相互作用。我们提出了各种对二甲苯链在二氧化钛和金表面上选择性沉积的模拟结果。使用时变键序来量化沉积过程。还讨论了金属原子与对二甲苯的附着机制，以深入了解金属/对二甲苯界面缺陷的形成。
