CAREER: Mesoscale Modeling of Soft Polymer Networks

职业：软聚合物网络的介观建模

• 批准号: 1255288
• 负责人: Alexander Alexeev
• 金额: $ 42.5万
• 依托单位: Georgia Tech Research Corporation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2019-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1255288&HistoricalAwards=false
• 关键词: CAREER; Mesoscale; Modeling; Soft; Polymer

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.

技术摘要该职业奖支持旨在开发一种介观模型的计算研究，该模型可以明确捕获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。这种微型容器可以感知周围环境，调节封装溶质的释放，甚至可以主动相互作用以构建多组分结构，可以有效地应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，需要更好地了解溶胀/消溶胀微凝胶的动态行为及其如何影响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以及胶囊形状对溶胀/消溶胀转变的影响，并探测响应性微凝胶胶囊中封装的溶质的释放，包括溶质在胶囊簇中的传输。为了推进科学和工程教育，PI 将在佐治亚理工学院的本科生中组织一场视频剪辑比赛。学生们将准备 YouTube 教育短片，以高中生和公众易于理解的方式解释各种流体现象。将开发研究生水平的计算流体力学课程，帮助学生使用先进的计算方法解决工程问题。 PI 将接待来自亚特兰大公立学校系统的科学教师和高中生，他们将在 PI 实验室中从事计算项目。非技术摘要该职业奖支持研究和教育，以开发计算模型来探索弹性聚合物网络。聚合物网络涉及各个长链状分子，这些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、医疗植入物以及化妆品和药品。 PI 将利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，这些胶囊会根据局部温度或酸度的变化而改变其形状和体积。 在这些响应性微胶囊的众多应用中，它们可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微胶囊中不同溶质的释放，并将探讨如何通过定制胶囊材料特性和几何形状来调节这一过程。还将研究微胶囊的组装，以了解如何对多个胶囊进行编程以自组织并执行复杂的集体功能。后者可用于创建新的自调节药物输送系统，使其作用适应特定的治疗条件。为了推进科学和工程教育，PI 将在佐治亚理工学院的本科生中组织一场视频剪辑比赛。学生们将准备 YouTube 教育短片，以高中生和公众易于理解的方式解释各种流体现象。将开发研究生水平的计算流体力学课程，帮助学生使用先进的计算方法解决工程问题。 PI 将接待来自亚特兰大公立学校系统的一名科学老师和高中生，他们将在 PI 的实验室中从事计算项目。

项目成果

Behavior and mechanics of dense microgel suspensions

• DOI: 10.1073/pnas.2008076117
• 发表时间: 2020-11-03
• 期刊: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
• 影响因子: 11.1
• 作者: Nikolov, Svetoslav, V;Fernandez-Nieves, Alberto;Alexeev, Alexander
• 通讯作者: Alexeev, Alexander