Computational Studies of Collision-Induced Polymerization and Thin-Film Growth

理论和计算化学计划支持 肯塔基州大学的辛诺特教授。 这项工作也是 由材料研究部共同资助。 本研究 将研究机械和化学过程， 有机分子簇在超高温（约5-80 eV/分子）和keV入射能量。 方法将是分子的 在动力学模拟中， 团簇和表面由多体经验势得到。 这些结果将通过重复较小的模拟来检查， 紧束缚近似方法，并与实验进行比较。 这 研究将提供有关化学反应类型的信息， 发生在团簇固体表面的高压条件下 影响，详细说明这些反应的机制，揭示类型和 化学产品的产量，并记录任何结构变化， 面 他们还将揭示化学反应如何取决于一个 包括表面反应性和簇合分子在内的许多因素 种类、大小和入射动能。 固体表面碰撞是最有趣的课题之一 在粒子与表面相互作用领域。 一些可能的 结果包括集群内的化学反应， 化学产品和薄涂层的簇材料的生长 表面上 然而，有很多事情是不知道的， 在这种碰撞过程中发生的化学反应，特别是那些 包括碳和氢的集群，尽管科学和 碳氢化合物材料（如石油）的技术重要性 产品和钻石）。 这项研究将使用计算机模拟 来研究当我们的大脑 这些分子簇撞击表面的速度 在爆炸和星际空间中发生的。 结果将 提供有关发生的化学反应类型的信息 在团簇固体表面撞击的高压条件下， 揭示了化工产品的种类和产量。 他们还将展示 发生的化学反应如何随着环境的变化而变化， 反应条件

The Theoretical and computational Chemistry Program is supporting Professor Sinnott at the University of Kentucky. This work is also cofunded by funds from the Division of Materials Research. This research will investigate the mechanical and chemical processes which occur when organic molecular clusters impact surfaces at hyperthermal (about 5-80 eV/molecule) and keV incident energies. The approach will be molecular dynamics simulations where the forces on the individual atoms in the clusters and surfaces are obtained from many-body empirical potentials. These results will be checked by repeating the smaller simulations using tight-binding approximation methods and comparing to experiment. This study will provide information about the types of chemical reactions that occur under the high pressure conditions of cluster-solid- surface impacts, detail the mechanisms of these reactions, reveal the types and yields of chemical products, and document any structural changes to the surface. They will also reveal how the chemical reactions depend on a number of factors including surface reactivity and cluster molecular species, size and incident kinetic energy. Cluster-solid-surface collisions are one of the most interesting topics in the area of particle-surface interactions. Some of the possible outcomes include chemical reactions within the cluster to make new chemical products and the growth of thin coatings of the cluster material on the surface. However, there is much that is not known about the chemistry that occurs during such collisions, especially those that involve clusters of carbon and hydrogen, despite the scientific and technological importance of hydrocarbon materials (such as petroleum products and diamond). This research will use computational simulations to investigate the mechanical and chemical processes which occur when these molecular clusters impact surfaces at speeds comparable to those that occur during explosions and in interstellar space. The results will provide information about the types of chemical reactions that occur under the high pressure conditions of cluster-solid-surface impacts and reveal the variety and yields of chemical products. They will also show how the chemical reactions that take place vary with changes in the reaction conditions.