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SUMMARY:Emily Crabb (MIT)
DTSTART:20201106T170000Z
DTEND:20201106T180000Z
DTSTAMP:20260423T005827Z
UID:CRIBB/3
DESCRIPTION:Title: <a href="https://researchseminars.org/talk/CRIBB/3/">Im
 portance Of Equilibration Method and Sampling for Ab Initio Molecular Dyna
 mics Simulations of Solvent - Lithium Salt Systems in Lithium-Oxygen Batte
 ries</a>\nby Emily Crabb (MIT) as part of Computational Research in Boston
  and Beyond Seminar (CRIBB)\n\n\nAbstract\nZOOM Link:  \n         \nhttps:
 //mit.zoom.us/j/96155042770  -  Meeting ID: 961 5504 2770\n\n=============
 ==============================================================\n\nLithium-
 oxygen batteries are an active area of research because of their\npotentia
 l to have a much higher energy density than traditional lithium-ion\nbatte
 ries.  However\, they are not yet commercially viable due to poor\nefficie
 ncy\, high charging voltages\, and low cycle lifetimes.  Many of these\nis
 sues could be addressed with a deeper fundamental understanding of the\nat
 omistic behavior of these batteries.  One tool to model such atomic scale\
 nbehavior is ab initio molecular dynamics (AIMD) simulations. However\, AI
 MD\nsimulations are limited to timescales of tens of picoseconds due to th
 eir high\ncomputational cost.  As a result\, equilibration and sampling me
 thodologies can\nhave a significant effect on the behavior of AIMD simulat
 ions.  We thus\ncompared two equilibration methods for AIMD simulations of
  systems of common\nsolvents and salts found in lithium air batteries: (1)
  using an AIMD\ntemperature ramp and (2) using a classical MD simulation f
 ollowed by a short\nAIMD simulation all at the target simulation temperatu
 re of 300 K.  We also\ncompared two different classical all-atom force fie
 lds (PCFF+ and OPLS) and\nperformed multiple simulations for each system. 
  In this talk\, I will discuss\nwhy lithium-oxygen batteries are an exciti
 ng area of research\, why\ncomputational tools such as AIMD are critical t
 o this field\, and how the\ndifferences between our simulation results and
  experimental results for\nproperties such as coordination number illustra
 te the importance of both\nequilibration method and independent sampling f
 or extracting experimentally\nrelevant quantities from AIMD simulations\, 
 with applications in battery   \ndevelopment and beyond.\n
LOCATION:https://researchseminars.org/talk/CRIBB/3/
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