Large Scale Nanopolaritonics

大规模纳米极化

• 批准号: 1112500
• 负责人: Daniel Neuhauser
• 金额: $ 43.5万
• 依托单位: University of California-Los Angeles
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-08-01 至 2016-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1112500&HistoricalAwards=false
• 关键词: Large; Scale; Nanopolaritonics

Daniel Neuhauser of UCLA is supported by an award from the Chemical Theory, Models and Computational Methods program for work to develop a theoretical methodology to explore molecular nanopolaritonics with a large number of molecules. Molecular Nanopolaritonics intends to unify the treatment of radiation and matter on the nano scale. A previous award on this subject has introduced the concept of a unified treatment of matter and radiation on the nanoscale with arbitrary geometries and predicted that molecules will have large designed responses which can manipulate at will the transport of radiation in plasmon carrying structures. The present research unifies molecular and electromagnetic treatments on a larger scale through the development of theories that handle multitude of molecules with explicit time-dependent treatments and study the interaction with, and effects of, molecules and electromagnetic plasmons. The proposal tackles the difficult problem of embedding molecules directly on top of plasmon carrying structures, necessitating the development of multi-scale approaches that employ a detailed time-dependent orbital or density-matrix treatments in an inner region, supplemented by orbital-free or Maxwell studies on outer scales. The approaches use a time-dependent analogue of complex-Poisson descriptions, thereby significantly increasing the time-step of FDTD and making it commensurate with that of electronic dynamics. Further, new embedding techniques allow for designed orbital-free descriptions of plasmonics structures with the correct frequency response, thereby allowing large-scale embedding.There are two disparate phenomena associated with radiation on the small scale. Metal structures support propagating plasmons, and molecules, whether few separate ones or large clusters, interact by dipole-induced fields. Nanopolaritonics is a recent name for the field which aims to unify the treatment. A well known direction is the effect on the molecules due to the interaction with the strong fields generated by the metal plasmons (which can be magnified by orders of magnitude in specific geometries, especially involving corners). However, Nanopolaritonics also includes the equally important and little-explored other direction, whereby molecules influence the propagation of plasmon waves. The PI with his group have shown in simulations that the effects are strong in both directions. At present they develop embedding approaches whereby adsorbed molecules are described quantum mechanically as well as the underlying adsorbing structure. Bigger regions are described by more approximate methods, such as orbital-free methods or Maxwell treatments, modified to concentrate on small scales. Applications of the methodology will be plenty: gating of plasmonics transport, sensing of individual molecules individually and through their effects on plasmons, non-linear phenomena and their effects on localized radiation transfer and absorption by adsorbed molecules. The most important feature is that this research unifies the two disparate fields of radiation and electronic dynamics, which taken together with realistic treatments, can exhibit novel physical features beyond perturbative or model-type treatments.

UCLA的Daniel Neuhauser得到了化学理论，模型和计算方法计划的奖励，以开发一种理论方法，以探索具有大量分子的分子纳米极性。分子纳米过度元素打算在纳米尺度上统一辐射和物质的处理。 先前的有关该主题的奖项介绍了用任意几何形状对纳米级对物质和辐射进行统一处理的概念，并预测分子将具有大型设计响应，可以在等离子体体体携带结构中运输辐射时可以操纵。 本研究通过发展具有明确的时间依赖性处理的多种分子的理论的发展，在更大范围内统一了分子和电磁处理，并研究了与分子和电磁等离子体的相互作用和影响。 该提案解决了直接将分子直接嵌入血浆携带结构顶部的困难问题，这需要开发多尺度方法，这些方法在内部区域采用了详细的时间依赖性轨道或密度 - 密度治疗，并补充了外部尺度上的无轨道或麦克斯韦研究。 这些方法使用了复杂的 - 波森描述的时间依赖性类似物，从而显着增加了FDTD的时间键并与电子动力学的时间段相一致。 此外，新的嵌入技术允许对具有正确频率响应的等离子体结构进行设计的无轨道描述，从而允许大规模嵌入。有两个与辐射相关的两个不同现象。 金属结构支持传播等离子和分子，无论是很少的单独的簇还是大簇，都通过偶极诱导的场相互作用。 纳米过度元素是该领域的近代名称，旨在统一治疗。 一个众所周知的方向是由于与金属等离子体产生的强场相互作用而对分子的影响（可以通过特定几何形状的数量级放大，尤其是涉及角的数量级）。 然而，纳米过度元素还包括同样重要且易于探索的其他方向，从而影响分子会影响等离子体波的传播。 与他的小组的PI在模拟中表明，这两个方向都效果很强。 目前，他们开发了嵌入方法，从而将吸附的分子机械地描述了量子以及潜在的吸附结构。更大的区域是通过更近似方法（例如无轨道方法或麦克斯韦治疗方法）来描述的，该方法被修改为集中于小尺度。 该方法的应用将是足够的：血浆传输的门控，单独传感单个分子以及通过对等离子体的影响，非线性现象及其对吸附分子的局部辐射转移和吸收的影响。 最重要的特征是，这项研究统一了两个不同的辐射和电子动力学领域，它们与现实的处理结合在一起，可以表现出除扰动或模型类型处理以外的新型物理特征。