Computational Study of Chemical Reactions and Material Modification during Polyatomic-Ion and Cluster-Surface Deposition

多原子离子和簇表面沉积过程中化学反应和材料改性的计算研究

• 批准号: 0200838
• 负责人: Susan Sinnott
• 金额: $ 27.1万
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-01 至 2007-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0200838&HistoricalAwards=false
• 关键词: Computational; Study; Chemical; Reactions; Material; Computational; Study; Chemical; Reactions; Material

Susan Sinnott of the University of Florida is supported by the Theoretical and Computational Chemistry Program to examine particle-surface interactions that can lead to chemical reactions and material modification using molecular dynamics (MD) simulations. Three closely related problems will be studied. First, the deposition of covalently bound polyatomic ions on polymeric substrates will be examined. The unique capabilities of polyatomic ions for material modification and thin-film growth motivate this research, which aims to shed light on the analogous and more complex processes that take place in low-energy plasmas. Second, the use of polyatomic and single-atom ions to chemically functionalize and modify carbon nanotubes and nanotube-polymer interfaces will be explored, motivated by the fact that carbon nanotubes are being considered for use as fibers in the next generation of composite materials. Finally, the novel size-specific reactions that occur in gas solvent assisted chemistry when molecular clusters are deposited on solid surfaces will be studied, along with the growth of covalently balanced nanostructured thin films that can be generated experimentally through cluster-beam deposition. This project requires expansion and refinement of existing MD programs to include kinetic Monte Carlo simulations of thermal surface diffusion and relaxation between MD simulations of each cluster deposition event. Collaborative efforts are planned with experimentalists and theorists on all three projects. This computational project has the potential to provide new understanding that will be important for industrial materials processing. For example, ion deposition can serve as a model for several aspects of thin-film growth through low energy plasmas, which is the leading industrial method for depositing polymer thin films under dry conditions. Organic thin films are important for optoelectronic applications, coatings, electronic devices, and mechanical applications. The present studies aim to model film deposition and surface modification issues relevant to ongoing experimental studies.

佛罗里达大学的苏珊·辛诺特（Susan Sinnott）得到了理论和计算化学计划的支持，以检查可以使用分子动力学（MD）模拟导致化学反应和材料修饰的粒子表面相互作用。 将研究三个密切相关的问题。 首先，将检查共价结合的多原子离子对聚合物底物的沉积。 多原子离子在材料修饰和薄膜生长中的独特功能激发了这项研究，该研究旨在阐明在低能量等离子体中发生的类似和更复杂的过程。 其次，将探索使用多原子和单原子离子在化学功能化和修饰碳纳米管和纳米管 - 聚合物界面的功能化，这是由于将碳纳米管被视为在下一代复合材料中用作纤维的事实而动机。 最后，将研究分子簇沉积在固体表面上的新型尺寸特异性反应，并研究可通过簇束沉积实验生成的共价均衡纳米结构薄膜的生长。 该项目需要扩展和改进现有的MD程序，以包括每个群集沉积事件的MD模拟之间的热表面扩散和放松的动力学蒙特卡洛模拟。 在所有三个项目中都计划与实验者和理论家进行协作努力。这个计算项目有可能提供新的理解，这对于工业材料处理至关重要。 例如，离子沉积可以用作通过低能等离子体的薄膜生长的多个方面的模型，这是在干燥条件下沉积聚合物薄膜的领先工业方法。 有机薄膜对于光电应用，涂料，电子设备和机械应用很重要。 本研究旨在模拟与正在进行的实验研究有关的膜沉积和表面修饰问题。