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Simulation and Analysis of Electroch...

Emanuel, Michael Steven,

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Simulation and Analysis of Electrochemical Systems /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Simulation and Analysis of Electrochemical Systems // Michael Steven Emanuel.
Author:	Emanuel, Michael Steven,
Description:	1 electronic resource (271 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-12, Section: B.
Contained By:	Dissertations Abstracts International86-12B.
Subject:	Applied mathematics. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=32041388
ISBN:	9798280715677

Simulation and Analysis of Electrochemical Systems /
Emanuel, Michael Steven,

Simulation and Analysis of Electrochemical Systems /Michael Steven Emanuel. - 1 electronic resource (271 pages)

Source: Dissertations Abstracts International, Volume: 86-12, Section: B.

Porous electrodes are essential components in redox flow batteries, a promising technology for long duration, grid-scale energy storage, which will be a vital part of the clean energy transition. Carbon capture and storage (CCS) can mitigate and eventually reverse global warming. In this thesis I present four works, in which a porous electrode and a CCS system are each subject to one simulation and one analysis. First, I show a 3D digital twin for porous electrodes that uses direct numerical solution of the governing Navier-Stokes and Nernst-Plank equations for incompressible flow and electrochemical mass transport with Butler-Volmer reaction kinetics. Our performant, open source code handles systems approaching a billion cells at 1.25 μm resolution on a single workstation, and will scale well on modern scientific supercomputers. This work also includes a novel reformulation of the steady state concentration problem, and introduces a figure of merit, the mass-transport limiting utilization of an electrode Umt. Second, I simulate the steady state concentrations in an electrochemical acid-base generator that was experimentally characterized by my collaborators and is suitable for CCS. Third, I solve for the equilibrium concentrations in another experimental CCS system, in which aqueous quinones capture CO2 via both pH-swing and nucleophilicity swing mechanisms. Finally, I perform an elaborate nonlinear iterative calibration to measure the state of charge of an operating porous electrode given experimental image intensity and electrochemical data obtained by fluorescence microscopy.

English

ISBN: 9798280715677Subjects--Topical Terms:

2122814
Applied mathematics.
Subjects--Index Terms:

Butler-Volmer equation

Simulation and Analysis of Electrochemical Systems /
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500 $a Advisors: Rycroft, Chris H. Committee members: Aziz, Michael J.; Kozinsky, Boris.
502 $b Ph.D. $c Harvard University $d 2025.
520 $a Porous electrodes are essential components in redox flow batteries, a promising technology for long duration, grid-scale energy storage, which will be a vital part of the clean energy transition. Carbon capture and storage (CCS) can mitigate and eventually reverse global warming. In this thesis I present four works, in which a porous electrode and a CCS system are each subject to one simulation and one analysis. First, I show a 3D digital twin for porous electrodes that uses direct numerical solution of the governing Navier-Stokes and Nernst-Plank equations for incompressible flow and electrochemical mass transport with Butler-Volmer reaction kinetics. Our performant, open source code handles systems approaching a billion cells at 1.25 μm resolution on a single workstation, and will scale well on modern scientific supercomputers. This work also includes a novel reformulation of the steady state concentration problem, and introduces a figure of merit, the mass-transport limiting utilization of an electrode Umt. Second, I simulate the steady state concentrations in an electrochemical acid-base generator that was experimentally characterized by my collaborators and is suitable for CCS. Third, I solve for the equilibrium concentrations in another experimental CCS system, in which aqueous quinones capture CO2 via both pH-swing and nucleophilicity swing mechanisms. Finally, I perform an elaborate nonlinear iterative calibration to measure the state of charge of an operating porous electrode given experimental image intensity and electrochemical data obtained by fluorescence microscopy.
546 $a English
590 $a School code: 0084
650 4 $a Applied mathematics. $3 2122814
650 4 $a Computational physics. $3 3343998
650 4 $a Chemical engineering. $3 560457
650 4 $a Physical chemistry. $3 1981412
653 $a Butler-Volmer equation
653 $a Digital twin
653 $a Navier-Stokes equation
653 $a Nernst-Planck equation
653 $a Porous electrode
653 $a Redox flow battery
690 $a 0364
690 $a 0216
690 $a 0542
690 $a 0494
710 2 $a Harvard University. $b Engineering and Applied Sciences - Applied Math. $e degree granting institution. $3 3823171
720 1 $a Rycroft, Chris H. $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-12B.
790 $a 0084
791 $a Ph.D.
792 $a 2025
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=32041388