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Molecular Simulations of Charge Transport for Energy Storage and Conversion Applications


Kim, Jeongmin (2022) Molecular Simulations of Charge Transport for Energy Storage and Conversion Applications. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/5haz-ch54.


Molecular simulation plays a variety of roles in accelerating the development of energy materials, from providing a fundamental understanding of molecular processes to predicting their performance spanning a wide range of chemical space. In this thesis, we present molecular simulation studies of charge transport both in bulk energy materials and at their interfaces to provide molecular principles for advanced rechargeable batteries in part I and electricity generation using a metal nanofilm from water motion in part II.

In part I, we discuss ion transport and interfacial electron transfer in polymeric battery materials, both of which are closely associated with battery operation. As a bulk electrolyte and a solid electrolyte interphase (SEI), polymeric materials often benefit rechargeable batteries, allowing for enhanced safety and increased energy density. Firstly, we propose a unique mechanism of lithium-ion transport in polymer-based electrolytes, including conjugated polymers with an imidazolium sidechain and polyborane-based single-ion conductors, which utilizes the formation of a percolating ion network to facilitate lithium ion transport. Secondly, we discuss interfacial ion solvation structure and dynamics that are closely related to interfacial electron-transfer kinetics. Simulations provide molecular insights into how a functional SEI passivates a metal electrode, thereby accelerating materials discovery such as an artificial SEI of self-assembled monolayers.

In part II, we present molecular principles of energy conversion from a flow of ionic solution to electricity using metal nanolayers. The energy conversion emerges at a water-solid interface and requires a boundary of an electrical double layer at which ion adsorption and desorption occur along with the flow. We discuss charge induction mechanisms related to a heterolayered structure of a metal nanolayer and investigate factors that affect energy conversion efficiency in two different modes of operation, namely a flow cell and a wavetank.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:Molecular simulations; Energy materials; Electrified interfaces; charge transport
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Miller, Thomas F.
Thesis Committee:
  • Wang, Zhen-Gang (chair)
  • Miller, Thomas F.
  • See, Kimberly
  • Jones, Simon C.
Defense Date:30 July 2021
Record Number:CaltechTHESIS:08202021-200738765
Persistent URL:
Related URLs:
URLURL TypeDescription for Chapter 3 for Chapter 5 DocumentAdapted for Chapter 6 for Chapter 6 for Chapter 7 for Chapter 8 for Chapter 8
Kim, Jeongmin0000-0002-7405-8200
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:14329
Deposited By: Jeongmin Kim
Deposited On:13 Sep 2021 19:30
Last Modified:01 Nov 2021 21:48

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