SBIR Phase I: Multi-Scale Computational Environment for Combinatorial Technologies: Bridging Disparate Length and Time Scales

SBIR 第一阶段：组合技术的多尺度计算环境：桥接不同的长度和时间尺度

• 批准号: 0441412
• 负责人: Alexsey Vasenkov
• 金额: $ 10万
• 依托单位: CFD RESEARCH CORPORATION
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-01-01 至 2005-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0441412&HistoricalAwards=false
• 关键词: SBIR; Phase; Multi; Scale; Computational

This Small Business Innovation Research (SBIR) Phase I research project will develop software for emerging combinatorial technologies. The feasibility of the proposed approach will be investigated for plasma-assisted growth of carbon nanotubes. Combinatorial technologies have been developed to grow nanocrystal compounds whose properties are unmatched by other materials. These compounds are used for many applications in molecular-scale electronics and sensors, catalysis, and biomaterials. Progress in the virtual design of combinatorial methods lags behind experimental advances since existing atomistic models are too slow, while mesoscopic (continuum) codes are not capable of capturing nanoscale effects. This problem will be addressed by developing Multi-Scale Computational Environment (MSCE) that consists of a reactor-scale module for gas/plasma-phase and surface processes, a Kinetic Monte Carlo (KMC) module for the growth of molecular structures, a Molecular Dynamic (MD) module for the self-assembly of atoms into molecular structures, a "Gap-tooth" module for bridging reactor-scale and atomistic KMC simulations, and a "Coarse timestepper" module for coupling KMC and MD modeling. This tool will work on length and time scales that are a million times disparate. It is proposed to use continuum CFD-ACE and atomistic KMC-FILM tools both developed by CFDRC as well as publicly available MD-NAMD software. The focus of proposed work will be on the development of the Coarse timestepper and the Gap-tooth modules as well as integrating all modules into a single unit.The proposed work will create a virtual laboratory for combinatorial technologies such as advanced sputtering, thermal and plasma-assisted chemical vapor deposition, and surface templating. This computational laboratory will be used for understanding and optimizing critical processes in carbon nanotube nucleation and growth, fabrication of nanophase biomaterials and semiconductor nanocrystals, nanoscale magnetism, and ultra-selective catalysis.

这个小企业创新研究（SBIR）第一阶段的研究项目将开发新兴的组合技术的软件。所提出的方法的可行性进行了研究等离子体辅助生长的碳纳米管。组合技术已经被开发出来，用于生长具有其他材料无法比拟的特性的无机化合物。这些化合物在分子级电子学和传感器、催化和生物材料中有许多应用。组合方法的虚拟设计的进展落后于实验进展，因为现有的原子模型太慢，而介观（连续）代码无法捕捉纳米级的影响。这个问题将通过开发多尺度计算环境（MSCE）来解决，该环境包括用于气体/等离子体相和表面过程的反应器尺度模块，用于分子结构生长的动力学蒙特卡罗（KMC）模块，用于原子自组装成分子结构的分子动力学（MD）模块，用于桥接反应器尺度和原子KMC模拟的“间隙齿”模块，以及用于耦合KMC和MD建模的“粗时间步进器”模块。这个工具将在长度和时间尺度上工作，这是一百万倍的不同。建议使用CFDRC开发的连续CFD-ACE和原子KMC-FILM工具以及公开可用的MD-NAMD软件。计划中的工作重点将是开发粗时间步进器和间隙齿模块，以及将所有模块集成到一个单元中。计划中的工作将创建一个虚拟实验室，用于先进溅射、热和等离子体辅助化学气相沉积以及表面模板等组合技术。该计算实验室将用于理解和优化碳纳米管成核和生长，纳米相生物材料和半导体纳米晶体，纳米磁性和超选择性催化的制造中的关键过程。