CAREER: Mesoscale Modeling of Soft Polymer Networks

该职业奖支持旨在开发中尺度模型的计算研究，该模型可以明确地捕捉软聚合物凝胶的传输过程和微观力学。该模型将用于检查环境敏感微凝胶胶囊及其组件的行为。这种可以感知周围环境，调节被封装溶质释放，甚至相互积极相互作用以构建多组分结构的微观容器可以有效地用于广泛的实际应用，包括药物输送系统，高灵敏度表面传感器，胶体生物测定和芯片实验室系统。然而，为了在各种应用中有效地利用微凝胶，需要更好地了解微凝胶的溶胀/溶胀动态行为以及它如何影响被封装溶质的运输和释放。PI将使用基于粒子的计算模型来研究具有不同内部结构的凝胶的微观力学，检查凝胶膜的传输特性和胶囊形状对溶胀/溶胀转变的影响，并探测从响应性微凝胶胶囊中释放的封装溶质，包括胶囊团中溶质的传输。为了推进理工科教育，PI将在佐治亚理工学院的本科生中举办视频大赛，学生们将制作简短的教育视频，以高中生和普通大众都能理解的方式解释各种流体现象。将开设研究生水平的计算流体力学课程，培养学生使用先进的计算方法来解决工程问题。PI将接待一名科学教师和来自亚特兰大公立学校系统的高中生，他们将在PI实验室从事计算项目。这个职业奖支持研究和教育，以开发一个计算模型来探索弹性聚合物网络。聚合物网络包括单个长链状分子相互连接，形成三维固体状材料。它们在许多生物和合成系统中很常见，例如细胞骨架、医疗植入物、化妆品和药品。PI将使用计算模型来研究由软聚合物凝胶制成的微观胶囊的行为，这些胶囊会随着当地温度或酸度的变化而改变形状和体积。在这些反应性微胶囊的许多应用中，它们可以用于将药物输送到体内的特定位置，从而增强药物的效果。PI将使用计算机模拟来研究响应性微胶囊中不同溶质的释放，并将探索如何通过调整胶囊材料特性和几何形状来调节这一过程。微胶囊的组装也将被研究，以了解多个胶囊如何被编程为自组织和执行复杂的集体功能。后者可以用来创造自我调节药物输送系统的新类型，可以使其行动适应特定的治疗条件。为了推进理工科教育，PI将在佐治亚理工学院的本科生中举办视频大赛，学生们将制作简短的教育视频，以高中生和普通大众都能理解的方式解释各种流体现象。将开设研究生水平的计算流体力学课程，培养学生使用先进的计算方法来解决工程问题。PI将接待一名科学教师和来自亚特兰大公立学校系统的高中生，他们将在PI的实验室从事计算项目。

TECHNICAL SUMMARYThis CAREER award supports computational research aimed to develop a mesoscale model that can explicitly capture transport processes and micromechanics of soft polymer gels. This model will be used to examine the behavior of environmentally-sensitive microgel capsules and their assemblies. Such microscopic containers that can sense the surroundings, regulate release of encapsulated solutes, and even actively interact with each other to build multi-component structures could be effectively utilized in a broad range of practical applications including drug delivery systems, highly sensitive surface sensors, colloidal bioassays, and lab-on-a-chip systems. However, a better fundamental understanding of the dynamic behavior of swelling/deswelling microgels and how it affects the transport and release of encapsulated solutes is needed to effectively utilize microgels in various applications. The PI will use a particle-based computational model to investigate micromechanics of gels with different internal structures, to examine transport properties of gel membranes and the effects of capsule shape on swelling/deswelling transition, and to probe release of encapsulated solutes from responsive microgel capsules including transport of solutes in capsule clusters. To advance science and engineering education, the PI will organize a video clip competition among undergraduate students at Georgia Tech. The students will prepare short educational YouTube videos that explain various fluid phenomena in a manner accessible for high-school students and the general public. A graduate level Computational Fluid Mechanics course will be developed preparing students to use advanced computational methods to solve engineering problems. The PI will host a science teacher and high-school students from the Atlanta Public School system that will work on computational projects in the PI lab.NONTECHNICAL SUMMARYThis CAREER award supports research and education to develop a computational model to explore elastic polymer networks. Polymer networks involve individual long chain-like molecules that are interconnected to form a three-dimensional solid-like material. They are common in many biological and synthetic systems, for example cell cytoskeletons, medical implants, and cosmetic and pharmaceutical products. The PI will employ the computational model to investigate the behavior of microscopic capsules made of soft polymeric gels that change their shape and volume in response to changes in local temperature or level of acidity. Among the many applications of these responsive microcapsules, they can be used for delivering drugs to a specific location within the body thereby enhancing the effect of the drug. The PI will use computer simulations to investigate the release of different solutes from responsive microcapsules and will probe how this process can be regulated by tailoring capsule material properties and geometry. Assemblies of microcapsules will be also investigated in order to understand how multiple capsules can be programmed to self-organize and perform complex collective functions. The latter could be utilized to create new typos of self-regulating drug delivery systems that could adapt their action to specific therapeutic conditions.To advance science and engineering education, the PI will organize a video clip competition among undergraduate students at Georgia Tech. The students will prepare short educational YouTube videos that explain various fluid phenomena in a manner accessible for high-school students and the general public. A graduate level Computational Fluid Mechanics course will be developed preparing students to use advanced computational methods to solve engineering problems. The PI will host a science teacher and high-school students from the Atlanta Public School system that will work on computational projects in the PI's lab.