Fundamental studies of liquid crystal nanodroplets

液晶纳米液滴的基础研究

• 批准号: 1410674
• 负责人: Juan De Pablo
• 金额: $ 34.5万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-08-01 至 2017-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1410674&HistoricalAwards=false
• 关键词: Fundamental; studies; liquid; crystal; nanodroplets

NONTECHNICAL SUMMARYLiquid crystals consist of elongated molecules that can pack into ordered structures, reminiscent of those assumed by atoms in solid crystals, while remaining fluid. Such ordered structures can be used to manipulate light - a property that is exploited in liquid crystal displays. An interesting feature of liquid crystals is that their structure can be altered through small perturbations at an interface; the liquid crystal can therefore serve as an amplifier, capable of transmitting molecular events over relatively long distances. This property has been used to develop sensors for specific molecules, including toxins, in which adsorption at a liquid interface triggers a series of molecular transformations that result in macroscopic color changes, which can be detected reliably and inexpensively. In this project, the PI will use theory and computation to advance understanding of the series of events, from the moment a molecule or a nanoscopic particle is adsorbed at a liquid crystal-water or at a liquid crystal-vapor interface, to the ensuing structural changes that lead to measurable optical responses. The knowledge gained from this project will contribute to the development of liquid crystal sensing technologies that could augment or surpass those available today, particularly in the realm of biological toxins, thereby leading to important societal benefits.The PI aims to integrate science and computational aspects of this project in part into a summer workshop for high school students and an outreach activity aimed to introduce computation to minority students in inner city Chicago public schools.TECHNICAL SUMMARYThis award supports theoretical and computational research and education to advance the fundamental understanding of liquid crystal interfaces. The PI aims to develop predictive molecular models capable of describing atomistic, mesoscale, and macroscopic length scales. The primary physical geometry considered here will consist of liquid crystal droplets, whose interfaces will be in contact with water or air. At the atomistic level, molecular simulations will be used to predict material properties, such as molecular conformation at an interface, that are difficult to measure experimentally and are often unavailable. At slightly longer length scales, coarse-grained models of the molecules will be used to predict and examine the defects that arise in nanoparticle-laden LC systems, thereby providing a direct description of how different morphologies respond to foreign bodies and external stimuli. At even longer length scales, continuum models will be used to understand the arrangement or segregation of surface-active molecules or nanoscopic particles in distinct regions of the droplets and their interfaces, and the formation of ordered structures within such systems. Such models will rely on the material properties and insights generated on the basis of finer, atomistic and coarse-grained levels of description. The theoretical and computational formalism for study of LC systems that will emerge from this project will offer a number of attractive features, including the ability to describe large, fully three-dimensional realizations of the inhomogeneous materials of interest and their structural and thermodynamic properties. That formalism will serve to identify new physical phenomena governed by the coupling of a three-dimensional LC system to a two-dimensional, decorated interface, and will serve as a screening tool for promising materials combinations and for demonstration of the concepts put forth in this proposal.The PI aims to integrate science and computational aspects of this project in part into a summer workshop for high school students and an outreach activity aimed to introduce computation to minority students in inner city Chicago public schools.

非技术摘要晶体由细长的分子组成，这些分子可以包装成有序结构，让人联想到固体晶体中原子假设的分子，同时保持液体。这种有序结构可用于操纵光 - 在液晶显示器中利用的特性。液晶的一个有趣特征是，它们的结构可以通过界面处的小扰动来改变。因此，液晶可以充当放大器，能够在相对较长的距离内传输分子事件。该特性已用于开发特定分子（包括毒素）的传感器，其中液体界面上的吸附触发了一系列分子转化，从而导致宏观颜色变化，可以可靠，廉价地检测到宏观颜色。在该项目中，PI将使用理论和计算来推动对一系列事件的理解，从分子或纳米镜粒子被吸附在液晶水或液晶蒸气界面上的那一刻到随之而来的结构变化，从而导致可测量的光学响应。该项目从该项目中获得的知识将有助于发展液晶传感技术，这些技术可能会增加或超越今天的可用知识，尤其是在生物学毒素领域，从而带来重要的社会益处，从而导致重要的社会益处。PI旨在将科学和计算方面与该项目的一部分融合到夏季学生的一部分，以介绍一个夏季学生，以介绍高中生的学生，以介绍届时的公共场所，以促进临时的计算范围，以挑战式的公共场合，以挑战式的公众范围，以挑战式的计算范围，以挑战式的公众介绍，以促进计算的计算范围，以促进计算的宗教，以实现Intersition inints。支持理论和计算研究和教育，以促进对液晶界面的基本理解。 PI旨在开发能够描述原子，中尺度和宏观长度尺度的预测分子模型。这里考虑的主要物理几何形状将由液晶液滴组成，其界面将与水或空气接触。 在原子水平上，将使用分子模拟来预测材料特性，例如在界面处的分子构象，这些特性很难在实验上测量并且通常不可用。在稍长较长的尺度下，分子的粗粒模型将用于预测和检查纳米颗粒含量的LC系统中出现的缺陷，从而直接描述了不同形态如何对异物和外部刺激的反应。在更长的长度尺度下，连续模型将用于了解液滴及其界面不同区域中表面活性分子或纳米镜颗粒的排列或分离，以及在此类系统中形成有序结构的形成。这样的模型将依赖于基于更细，原子和粗粒的描述产生的材料属性和见解。从该项目中出现的LC系统研究的理论和计算形式主义将提供许多有吸引力的特征，包括描述有关感兴趣的不均匀材料及其结构和热力学特性的大型，完全三维的实现的能力。这种形式主义将有助于确定由三维LC系统与二维，装饰的界面耦合所支配的新的身体现象，并将作为一种筛选材料组合的筛选工具，并展示了该建议中提出的概念。PI旨在将夏季学生和计算的学生介绍到夏季学生的一部分中，以将其介绍到夏季学生的一部分中，以置于夏季学生的一部分跑步，并将在芝加哥内部公立学校。