CAREER: Towards a Comprehensive Theoretical Framework to Predict Multiscale and Multicomponent Electrolyte Transport in Porous Media

职业：建立一个预测多孔介质中多尺度和多组分电解质传输的综合理论框架

• 批准号: 2238412
• 负责人: Ankur Gupta
• 金额: $ 51.67万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-02-01 至 2028-01-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2238412&HistoricalAwards=false
• 关键词: CAREER; Towards; Comprehensive; Theoretical; Framework

To combat climate change and work towards a sustainable future, advancements are crucial in energy and environmental technologies. These technologies include (i) electrochemical capacitors (ECs), which are energy storage devices that only require a few seconds to charge, and (ii) capacitive deionizers (CDIs), which are desalination devices that remove salt from water by applying electricity. Both ECs and CDIs employ porous electrodes to maximize performance. These electrodes consist of a complex network of pores through which ions move when voltage is applied. While materials research on these technologies has proliferated, understanding of the factors controlling the performance of EC and CDI remains limited. By combining applied mathematics techniques with modern computing capabilities, this award will develop and experimentally validate computer simulations to understand how multiple ionic species move through pore networks. The results from this award will accelerate the design and scale-up ECs and CDIs, for instance, through optimal design of 3D-printed electrodes. The integrated education program will incorporate research outcomes to create web-based interactive simulations that are available for everyone, design an open online course, to prepare the future sustainable economy workforce, and broaden the participation of first-generation middle and high school students through scientific workshops. Fundamental challenges in multicomponent electrolyte transport are that the systems consist of multiple lengthscales and timescales, and the transport of species is coupled through an electric field. Existing modeling approaches are unable to capture experimental trends observed in porous electrodes because they focus on binary electrolytes in unconfined geometries and overlook the impact of multiple electrolytes and confined geometries. This award aims to bridge this major knowledge gap in the field of electrokinetics. By exploiting the thinness of the pores, this award will develop a new theoretical framework based on perturbation expansions, akin to lubrication theory in fluid mechanics, that will overcome the limitations of existing approaches. Specifically, the work will (i) model transport of an arbitrary number of ions inside a charged cylindrical pore for an unrestricted combination of ion valences, diffusivities, size, and relative Debye length, (ii) formulate and experimentally validate a new theoretical framework that predicts ion transport through a complex network of pores, and (ii) investigate the combined effect of redox reactions and double layers in porous media to characterize structure-property-performance relationships for EC and CDI.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

为了应对气候变化并努力实现可持续的未来，能源和环境技术的进步至关重要。这些技术包括（i）电化学电容器（EC），这是一种只需几秒钟充电的储能设备，以及（ii）电容式去离子器（CDIs），这是一种通过施加电力从水中去除盐的脱盐设备。EC和CDI都采用多孔电极以最大化性能。这些电极由复杂的孔隙网络组成，当施加电压时，离子通过孔隙移动。虽然对这些技术的材料研究已经激增，但对控制EC和CDI性能的因素的理解仍然有限。通过将应用数学技术与现代计算能力相结合，该奖项将开发和实验验证计算机模拟，以了解多个离子物种如何通过孔隙网络移动。该奖项的结果将加速设计和扩大EC和CDIs，例如通过3D打印电极的优化设计。综合教育计划将结合研究成果，创建面向所有人的基于网络的互动模拟，设计开放式在线课程，为未来的可持续经济劳动力做好准备，并通过科学研讨会扩大第一代初中和高中学生的参与。 在多组分电解质运输的基本挑战是，该系统包括多个长度尺度和时间尺度，和物种的运输是通过电场耦合。现有的建模方法无法捕捉多孔电极中观察到的实验趋势，因为它们专注于非受限几何形状中的二元电解质，而忽略了多种电解质和受限几何形状的影响。该奖项旨在弥合电动力学领域的这一重大知识差距。通过利用孔隙的薄度，该奖项将开发一个新的理论框架，基于扰动膨胀，类似于流体力学中的润滑理论，这将克服现有方法的局限性。具体而言，这项工作将（i）为任意数量的离子在带电圆柱形孔内的传输建模，用于离子价态，扩散率，尺寸和相对德拜长度的不受限制的组合，（ii）制定并实验验证一个新的理论框架，该框架预测通过复杂的孔网络的离子传输，和（ii）研究多孔介质中氧化还原反应和双电层的组合效应，以表征结构-性能-该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准。

项目成果

Motion of an active bent rod with an articulating hinge: exploring mechanical and chemical modes of swimming

• DOI: 10.3389/fphy.2023.1307691
• 发表时间: 2023-12
• 期刊: Frontiers in Physics
• 影响因子: 3.1
• 作者: Ritu R. Raj;Arkava Ganguly;Cora Becker;C. W. Shields;Ankur Gupta

Diffusiophoresis: a novel transport mechanism - fundamentals, applications, and future opportunities

• DOI: 10.3389/fsens.2023.1322906
• 发表时间: 2023-11
• 期刊: Frontiers in Sensors
• 作者: Arkava Ganguly;Benjamin M. Alessio;Ankur Gupta

Locally optimal geometry for surface-enhanced diffusion

表面增强扩散的局部最优几何结构

• DOI: 10.1103/physreve.108.045101
• 发表时间: 2023
• 期刊: Physical Review E
• 影响因子: 2.4
• 作者: Christensen, Anneline H.;Gupta, Ankur;Chen, Guang;Peters, Winfried S.;Knoblauch, Michael;Stone, Howard A.;Jensen, Kaare H.
• 通讯作者: Jensen, Kaare H.

Asymmetric rectified electric and concentration fields in multicomponent electrolytes with surface reactions

具有表面反应的多组分电解质中的不对称整流电场和浓度场

• DOI: 10.1039/d3sm00823a
• 发表时间: 2023
• 期刊: Soft Matter
• 影响因子: 3.4
• 作者: Jarvey, Nathan;Henrique, Filipe;Gupta, Ankur
• 通讯作者: Gupta, Ankur