禁漫天堂

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CATEGORIES:College of Arts and Sciences,Thesis/Dissertations
DESCRIPTION:Non-aqueous redox flow batteries (NRFBs) are promising solution
 s for long-duration energy storage, offering enhanced efficiency, extended
  cycle life, and improved safety. However, achieving higher energy density
  remains challenging due to increased viscosity at higher concentrations o
 f redox-active material (RAM), affecting other transport properties such a
 s the self-diffusion coefficient and ionic conductivity. One attractive ap
 proach to enhance energy density involves using solid charge storage mater
 ials (boosters) in the tanks to reversibly reduce or oxidize dissolved ele
 ctrolyte species through redox-targeting reactions that are external to th
 e electrochemical circuit. In this work, we propose to develop a computati
 onal framework to (i) predict electrolyte transport properties and identif
 y key design features that enhance transport performance; and (ii) investi
 gate metal hexacyanometallates as potential redox booster materials, aimin
 g to provide a first-principles understanding of their thermodynamics, kin
 etics, and ion intercalation behavior. Our approach integrates quantum che
 mical and molecular dynamics (MD) methods: (1) parametrizing the force fie
 ld for the novel RAM of interest, vanadium IV bis-hydroxyiminodiacetate an
 d (2) performing fully atomistic equilibrium and non-equilibirum MD simula
 tions using Green-Kubo formalism and the small large liquid-solid molecula
 r dynamics 聽(SLLOD) algorithm to calculate transport properties such as v
 iscosity, self diffusion coefficient, and ionic conductivities. In paralle
 l, we will use periodic density functional theory to study the ion interca
 lation behavior of various metal hexacyanometallates. The computational fr
 amework that will be developed is expected to accelerate and inform the ra
 tional design of electrolyte systems of high-performance NRFBs, advancing 
 next-generation energy storage solutions. Dr. Maricris L. Mayes (Research 
 Advisor, Committee Chair) Department of Chemistry and Biochemistry, Univer
 sity of Massachusetts Dartmouth Dr. Patrick J. Cappillino (Dissertation Co
 mmittee member) Department of Chemistry and Biochemistry, University of Ma
 ssachusetts Dartmouth Dr. Ertan Agar (Dissertation Committee member) Depar
 tment of Mechanical Engineering, University of Massachusetts Lowell\nEvent
  page: /events/cms/phd-dissertation-proposal-defense
 -by-ahmed-abdulai-toward-next-generation-redox-flow-batteries-predictive-m
 odeling-of-electrolyte-transport-and-redox-targeting-materials.php
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</script><p>Non-aqueous redox flow batterie
 s (NRFBs) are promising solutions for long-duration energy storage\, offer
 ing enhanced efficiency\, extended cycle life\, and improved safety. Howev
 er\, achieving higher energy density remains challenging due to increased 
 viscosity at higher concentrations of redox-active material (RAM)\, affect
 ing other transport properties such as the self-diffusion coefficient and 
 ionic conductivity. One attractive approach to enhance energy density invo
 lves using solid charge storage materials (boosters) in the tanks to rever
 sibly reduce or oxidize dissolved electrolyte species through redox-target
 ing reactions that are external to the electrochemical circuit. In this wo
 rk\, we propose to develop a computational framework to (i) predict electr
 olyte transport properties and identify key design features that enhance t
 ransport performance\; and (ii) investigate metal hexacyanometallates as p
 otential redox booster materials\, aiming to provide a first-principles un
 derstanding of their thermodynamics\, kinetics\, and ion intercalation beh
 avior. Our approach integrates quantum chemical and molecular dynamics (MD
 ) methods: (1) parametrizing the force field for the novel RAM of interest
 \, vanadium IV bis-hydroxyiminodiacetate and (2) performing fully atomisti
 c equilibrium and non-equilibirum MD simulations using Green-Kubo formalis
 m and the small large liquid-solid molecular dynamics 聽(SLLOD) algorithm 
 to calculate transport properties such as viscosity\, self diffusion coeff
 icient\, and ionic conductivities. In parallel\, we will use periodic dens
 ity functional theory to study the ion intercalation behavior of various m
 etal hexacyanometallates. The computational framework that will be develop
 ed is expected to accelerate and inform the rational design of electrolyte
  systems of high-performance NRFBs\, advancing next-generation energy stor
 age solutions.</p>\n<p>Dr. Maricris L. Mayes (Research Advisor\, Committee
  Chair) Department of Chemistry and Biochemistry\, University of Massachus
 etts Dartmouth</p>\n<p>Dr. Patrick J. Cappillino (Dissertation Committee m
 ember) Department of Chemistry and Biochemistry\, University of Massachuse
 tts Dartmouth</p>\n<p>Dr. Ertan Agar (Dissertation Committee member) Depar
 tment of Mechanical Engineering\, University of Massachusetts Lowell</p><p
 >Event page: <a href="/events/cms/phd-dissertation-p
 roposal-defense-by-ahmed-abdulai-toward-next-generation-redox-flow-batteri
 es-predictive-modeling-of-electrolyte-transport-and-redox-targeting-materi
 als.php">/events/cms/phd-dissertation-proposal-defen
 se-by-ahmed-abdulai-toward-next-generation-redox-flow-batteries-predictive
 -modeling-of-electrolyte-transport-and-redox-targeting-materials.php</a></
 a></p></body></html>
DTSTAMP:20250607T001829
DTSTART;TZID=America/New_York:20250617T113000
DTEND;TZID=America/New_York:20250617T133000
LOCATION:SENG 311 &amp; via Zoom https://umassd.zoom.us/j/98658164459?pwd=j
 32zcJbKN4Y3aaaGnSSYabkFfRj0Ad.1 Meeting ID: 986 5816 4459 Passcode: 971184
SUMMARY;LANGUAGE=en-us:PhD Dissertation Proposal Defense by Ahmed Abdulai "
 Toward Next-Generation Redox Flow Batteries: Predictive Modeling of Electr
 olyte Transport and Redox-Targeting Materials"
UID:a5d8646e537deb5005cf6f65e04173c8@www.umassd.edu
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