[Crib-list] T O D A Y... SPEAKER: Emily Crabb (MIT) | CRIB Seminar | Fri., 11/06/2020 | 12:00 pm - 1:00 PM

[Shirley Entzminger]

T O D A Y . . .

	COMPUTATIONAL RESEARCH in BOSTON and BEYOND SEMINAR


ZOOM Link:
   	 https://mit.zoom.us/j/96155042770
    	 Meeting ID: 961 5504 2770



DATE:	Friday, November 6, 2020

TIME:	12:00 PM - 1:00 PM


TITLE:	Importance Of Equilibration Method And Sampling For Ab Initio
	 Molecular Dynamics Simulations Of Solvent - Lithium Salt Systems
	 in Lithium-Oxygen Batteries


SPEAKER:  Emily Crabb (MIT)


ABSTRACT:

Lithium-oxygen batteries are an active area of research because of their 
potential to have a much higher energy density than traditional 
lithium-ion batteries.  However, they are not yet commercially viable 
due to poor efficiency, high charging voltages, and low cycle lifetimes. 
  Many of these issues could be addressed with a deeper fundamental 
understanding of the atomistic behavior of these batteries.  One tool to 
model such atomic scale behavior is ab initio molecular dynamics (AIMD) 
simulations. However, AIMD simulations are limited to timescales of tens 
of picoseconds due to their high computational cost.  As a result, 
equilibration and sampling methodologies can have a significant effect 
on the behavior of AIMD simulations.  We thus compared two equilibration 
methods for AIMD simulations of systems of common solvents and salts 
found in lithium air batteries: (1) using an AIMD temperature ramp and 
(2) using a classical MD simulation followed by a short AIMD simulation 
all at the target simulation temperature of 300 K.  We also compared two 
different classical all-atom force fields (PCFF+ and OPLS) and performed 
multiple simulations for each system.  In this talk, I will discuss why 
lithium-oxygen batteries are an exciting area of research, why 
computational tools such as AIMD are critical to this field, and how the 
differences between our simulation results and experimental results for 
properties such as coordination number illustrate the importance of both 
equilibration method and independent sampling for extracting 
experimentally relevant quantities from AIMD simulations, with 
applications in battery development and beyond.

=============================================

Massachusetts Institute of Technology
Cambridge, MA

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For information about the "Computational Research in Boston and Beyond 
Seminar" (CRIB), please visit https://math.mit.edu/crib/


ZOOM information listed at the beginning of this email, on the attached 
poster and also on the CRIB Website.

==============

Shirley A. Entzminger
Administrative Assistant II
Department of Mathematics
Massachusetts Institute of Technology
77 Massachusetts Avenue
Building 2, Room 350A
Cambridge, MA 02139
PHONE: 	(617) 253-4994
FAX:	(617) 253-4358
E-mail:	daisymae at math.mit.edu


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