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

[Shirley Entzminger]

   A  R E M I N D E R . . .


 	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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