Spectroscopic studies of van der Waals interactions, cluster containing transient intermediates, and development of Mid IR nano-sensors

范德华相互作用、含有瞬态中间体的簇的光谱研究以及中红外纳米传感器的开发

• 批准号: RGPIN-2022-04457
• 负责人: MoazzenAhmadi, Nasser
• 金额: $ 2.11万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=763052
• 关键词: Spectroscopic; studies; van; der; Waals

This proposal focuses on three areas in molecular/chemical physics. First, we will conduct experimental and theoretical studies of noncovalent bonds between atoms and molecules. Noncovalent bonds are orders of magnitude weaker than chemical bonds but act over a much longer range and have profound influence over many chemical and biological systems. They are responsible for collisional effects in gases, aerosol formation, bulk properties of water, the secondary and tertiary structures of proteins and the double helix structure of DNA to name a few. Noncovalent interactions are governed by the electronic structure of the interacting molecules which in principle can be treated using the Schrodinger Equation (SE). However, the exact solution to this equation is impossible because of the electron correlation problem. In its simplest form the SE consists of kinetic and potential energy terms. While the kinetic energy is straightforward to calculate, computation of the PES is a nontrivial task. We will use the synergy between experiment and theory to develop potential energy surfaces (PESs) with ever increasing levels of sophistication and accuracy. The PES serves as a defining part of the SE and the essential ingredient for spectroscopic or dynamical study of molecular clusters. The emerging high-accuracy PESs can be tested against our spectroscopic observables. Second, we are interested in laboratory data in the form of line parameters and absorption cross-sections for remote sensing of hydrocarbons. For example, because ethane is the second most abundant hydrocarbon (after methane), laboratory data are required to study the methane cycle in the atmospheres of outer planets. Other uses of our data include transmission simulations, industrial process monitoring, and pollution regulatory studies. We will focus on development of quantum mechanical models for frequency and intensity of the mid-IR bands of ethane. The line parameters can then be used to compute a spectrum at an arbitrary temperature and pressure to cover the physical conditions encountered. Lastly, the mid-IR contains the strong absorption signatures of many greenhouse gases that are of extreme interest in sensing applications. The miniaturization of spectroscopic sensing equipment made possible by engineered silicon photonics has the potential to revolutionize sensing in the mid-IR. Advances in materials engineering have shown that silicon-based photonic devices can support optical propagation in the mid-IR with losses approaching those of the telecommunications band, making the region attractive for nanoscale sensor development. We will develop sensitive, compact, portable, and low-cost sensors for monitoring greenhouse gases to be used on unmanned aerial vehicles. The outcomes of the proposed research hold answers to key questions asked in cluster and aerosol science, in astronomy and by scientists with interest in climate change, remote sensing, and industrial control process.

该提案侧重于分子/化学物理学的三个领域。首先，我们将对原子和分子之间非共价键进行实验和理论研究。非共价键是比化学键弱的数量级，但在更长的范围内起作用，并且对许多化学和生物系统具有深远的影响。它们负责煤气，气溶胶形成，水的批量特性，蛋白质的二级和三级结构以及DNA的双螺旋结构的碰撞作用，仅举几例。非共价相互作用受相互作用分子的电子结构的控制，原则上可以使用Schrodinger方程（SE）处理。但是，由于电子相关问题，该方程的确切解决方案是不可能的。以最简单的形式，SE由动力学和势能项组成。尽管动能很容易计算，但PES的计算是一项非平凡的任务。我们将利用实验和理论之间的协同作用来发展势能表面（PESS），社会化和准确性的水平不断提高。 PES是SE的定义部分，是分子簇的光谱或动态研究的必需部分。可以针对我们的光谱可观察物测试新出现的高准确性佩斯。其次，我们对烃参数的形式和抽象横截面的形式对实验室数据感兴趣，以实现烃的遥感。例如，由于挖掘是第二大最丰富的烃（甲基化之后），因此需要实验室数据来研究外行星大气中的甲基化周期。我们数据的其他用途包括传输模拟，工业过程监测和污染调节研究。我们将专注于开发量子机械模型，以供Samene的MID-IR带的频率和强度。然后可以使用线参数在任意温度和压力下计算频谱以覆盖遇到的物理条件。最后，MID-IR包含许多在灵敏度应用中引起极大兴趣的温室气体的强烈抽象特征。工程硅光子学制造的光谱传感设备的微型化合物有可能在IR中彻底改变感应。材料工程的进步表明，基于硅的光子设备可以通过接近电信带的损失来支持MID-IR中的光学传播，从而使该地区对纳米级传感器的开发有吸引力。我们将开发敏感，紧凑，便携式和低成本的传感器，以监视无人机上使用的温室气体。拟议的研究的结果对集群和气溶胶科学，天文学和对气候变化，遥感和工业控制过程感兴趣的科学家提出的关键问题的答案。