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

[Shirley Entzminger]

 	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

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

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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