Molecular dynamics in spectral line shapes and laser molecule interactions

谱线形状和激光分子相互作用的分子动力学

• 批准号: 1494-2011
• 负责人: Liu, WingKi
• 金额: $ 1.09万
• 依托单位: University of Waterloo
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=568195
• 关键词: Molecular; dynamics; spectral; line; shapes

We propose to study the theory of spectral profile (the absorption or emission of light by molecules and how it depends on the wavelength or colour of the light) from a fundamental approach and set up bench mark molecular dynamics calculations upon which practical models can be built. Such development is extremely important to the understanding of the earth's atmosphere. They also add to our understanding of the intermolecular interaction down to the microscopic level. Recently there has been exciting development in extremely intense and ultrashort laser pulses which opens up unprecedented opportunities to following the motion of electrons in matter, and the term Attosecond Science is given to this new field. (1 attosecond = 1/1,000,000,000,000,000,000 second.) To take advantage of the full potential of this field, we propose to study theoretically the interaction of ultrafast intense lasers with atoms and molecules which would capture the dynamics of electronic excitation and molecular dissociation, with the ultimate goal of controlling chemical reactions. We shall investigate all-fiber high-performance carbon nanotube-based fibre lasers which have wide applications in optical communications. We are planning to carry out computer simulation of biomolecules which may lead to understanding of the building blocks of life. Successful completion of the proposed research will lead to new applications in remote sensing as more accurate spectral profiles can be predicted, novel development in Attosecond Science, better understand of complex systems, and advancement in ultrafast fibre lasers. Undergraduate and graduate students and postdoctoral fellows will be employed to carry out the proposed research, giving them valuable experience for their future careers in industry and the academia.

我们建议从一个基本的方法来研究光谱轮廓的理论（分子对光的吸收或发射以及它如何取决于光的波长或颜色），并建立基准分子动力学计算，在此基础上可以建立实用的模型。这种发展对了解地球大气层极其重要。它们也增加了我们对分子间相互作用的理解，直到微观水平。 最近，在极强和超短激光脉冲方面有了令人兴奋的发展，这为跟踪物质中电子的运动提供了前所未有的机会，阿秒科学这个术语被赋予了这个新领域。（1阿秒= 1/1，000，000，000，000，000秒。）为了充分利用这一领域的潜力，我们建议从理论上研究超快强激光与原子和分子的相互作用，这将捕获电子激发和分子解离的动力学，最终目标是控制化学反应。 我们将研究全光纤高性能碳纳米管基光纤激光器，它在光通信中有着广泛的应用。我们正计划对生物分子进行计算机模拟，这可能有助于了解生命的组成部分。 成功完成拟议的研究将导致遥感的新应用，因为可以预测更准确的光谱分布，阿秒科学的新发展，更好地了解复杂系统，以及超快光纤激光器的进步。本科生和研究生以及博士后研究员将被雇用进行拟议的研究，为他们未来在工业和学术界的职业生涯提供宝贵的经验。