First Principles Based Electrochemical Cell Model

长期目标是开发一种数学模型，该模型可以预测作为任意电流分布和内部EESD温度的函数的跨电化学能量存储器件（EESD）的电压。这种类型的模型目前不存在。期望的结果是用于延长特定存储设备的寿命的操作方法和用于设计EESD以实现改进的性能的准则。 短期到中期的重点是利用现代计算化学方法和技术（密度泛函理论（DFT）和分子动力学（MD）），以（a）提高我们对任意电流分布的两个电极表面处发生的时间过程的基本理解，以及（B）开发用于两个电极的基于第一原理的模型。电解质表面区域，其可以耦合到本体电解质区域的现有连续模型以创建统一的电化学电池模型。该单元模型可用于研究优化微电网环境中储能设备集成的方法。 假设硫酸电解质浓度变化并扩展到以下，将研究以下电极材料，以增加电化学反应水平：（在大多数介质中是化学惰性的）;仅关注双层：（B）玻璃碳（GC）;关注表面官能团对赝电容的影响：（c）氧化钌;研究纯赝电容效应的影响：（d）在玻璃碳上沉积氧化钌层;研究赝电容和双电层现象之间的相互作用。 即将毕业的学生将从这个项目中受益，学习如何在工程环境中应用现代计算化学工具。此外，学生将通过研究多学科范围内的问题获得丰富的环境。

The long term objective is to develop a mathematical model that can predict the voltage across an Electrochemical Energy Storage Device (EESD) as a function of an arbitrary current profile and the internal EESD temperature. This type of model does not currently exist. The desired outcome is an operational methodology for extending the lifetime of a particular storage device and guidelines for designing an EESD to achieve improved performance. The short to medium term focus is to exploit modern computational chemistry methods and techniques (density functional theory (DFT) and molecular dynamics (MD)) in an intelligent manner to (a) improve our fundamental understanding of temporal processes occurring at both electrode surfaces for an arbitrary current profile and (b) to develop a first principles based model for both electrode-electrolyte surface regions that can be coupled to existing continuum models for the bulk electrolyte region to create a unified electrochemical cell model. This cell model can be used to study methods for optimizing the integration of energy storage devices within a microgrid environment. The following electrode materials will be investigated in order of increasing level of electrochemical reactions assuming a sulphuric acid electrolyte of varying concentrations and expanding beyond; (a) Gold (chemically inert in most media); to focus on the double layer alone: (b) Glassy carbon (GC); to focus on the impact of surface functional groups on pseudocapacitance: (c) Ruthenium oxide; to study the impact of a pure pseudocapacitance effect: (d) Ruthenium oxide layer deposited on glassy carbon; to study the interaction between the pseudocapacitance and double layer phenomena. Graduating students will benefit from this project by learning how to apply modern computational chemistry tools in an engineering environment. Moreover, students will receive an enriched environment by studying problems which are multidisciplinary in scope.