Three-body recombination at thermal energies

热能下的三体复合

• 批准号: 0855622
• 负责人: Viatcheslav Kokoouline
• 金额: $ 11.47万
• 依托单位: The University of Central Florida Board of Trustees
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2012-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0855622&HistoricalAwards=false
• 关键词: Three; body; recombination; thermal; energies

Intellectual MeritThe project is targeting an opportunity to build on the very recent development of a qualitatively new approach to the problem of three body recombination at thermal energies. Special attention will be made to develop theoretical and computational techniques to study and control elementary processes taking place during combustion of coal and, in a longer time frame, simple hydrocarbons.Three body collisions play an important role in processes occurring at thermal and ultracold temperatures. New robust theoretical and numerical techniques for calculation of rate coefficients for three body collisions at thermal energies will be developed and applied to several processes important for fundamental science (primordial three body recombination of hydrogen) and applied science (coal combustion). This project will primarily deal with three body collisions of neutral atoms at thermal and low energies (chemical reactions). However, a further development for charged particles is envisaged at a later stage. Principal points of the present project are the following: (1) Development of techniques for determination of three body rate coefficients at thermal energies. The main effort will be made on the reaction of three body recombination, A+B+C AB(v,j)+C. The idea is to develop exact (mostly numerical) and theoretical (with minimum numerical calculations) techniques and test them on relatively simple systems. (2) Methods: (a) Numerical solution of the three body Schrödinger equation, using hyperspherical coordinates with a recently developed efficient technique for the eigenchannel R matrix with slow variable discretization; (b) A simple theoretical two step model for three body recombination: A+BAB*, AB*+C AB (v,j)+C + energy. Another type of coordinates, Eckart coordinates, will be employed to solve the three body Schrödinger equation. The Eckart coordinates combine certain advantages of the well established alternatives: hyperspherical and Jacobi coordinates.Broader ImpactsA number of broader impacts should emerge from the successful completion of the research in this project: (1) the cross disciplinary importance of the developed methods (in physics, chemistry, astrophysics, plasma physics, combustion chemistry, and in the control of combustion); (2) the training of talented graduate students who will have the tools needed to tackle state-of-the-art problems in this subject area.

该项目的目标是一个机会，建立在一个新的定性方法的问题，在热能三体复合的最新发展。将特别注意发展理论和计算技术，以研究和控制煤燃烧过程中发生的基本过程，并在较长的时间范围内，简单的碳氢化合物。三体碰撞在热和超冷温度下发生的过程中发挥重要作用。新的强大的理论和数值技术计算率系数的三体碰撞在热能将被开发和应用到几个重要的基础科学（原始三体重组的氢）和应用科学（煤燃烧）的过程。该项目将主要研究中性原子在热能和低能（化学反应）下的三体碰撞。然而，带电粒子的进一步发展设想在稍后阶段。本课题的主要内容如下：（1）发展了确定热能下三个体速率系数的技术。主要研究三体复合反应A+B+C AB（v，j）+C。这个想法是开发精确的（主要是数值）和理论（最少的数值计算）技术，并在相对简单的系统上测试它们。(2)研究方法：（a）三体薛定谔方程的数值解，使用超球坐标和最近开发的本征通道R矩阵的有效技术，慢变量离散化;（B）三体复合的简单理论两步模型：A+ BA B *，AB*+C AB（v，j）+C +能量。另一种类型的坐标，Eckart坐标，将被用来解决三体薛定谔方程。Eckart坐标系联合收割机结合了已有的超球面坐标系和Jacobi坐标系的某些优点。更广泛的影响本项目研究的成功完成将产生一些更广泛的影响：（1）所开发方法的跨学科重要性（物理学、化学、天体物理学、等离子体物理学、燃烧化学和燃烧控制）;（2）培养有才华的研究生，使他们掌握解决这一学科领域最新问题所需的工具。