Mitchell T. Ong
Lawrence Livermore National Laboratory
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Publication
Featured researches published by Mitchell T. Ong.
Journal of Physical Chemistry B | 2015
Mitchell T. Ong; Osvalds Verners; Erik W. Draeger; Adri C. T. van Duin; Vincenzo Lordi; John E. Pask
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both the solvation and diffusivity of Li ions. In this work, we used first-principles molecular dynamics to examine the solvation and diffusion of Li ions in the bulk organic solvents ethylene carbonate (EC), ethyl methyl carbonate (EMC), and a mixture of EC and EMC. We found that Li ions are solvated by either carbonyl or ether oxygen atoms of the solvents and sometimes by the PF6(-) anion. Li(+) prefers a tetrahedrally coordinated first solvation shell regardless of which species are involved, with the specific preferred solvation structure dependent on the organic solvent. In addition, we calculated Li diffusion coefficients in each electrolyte, finding slightly larger diffusivities in the linear carbonate EMC compared to the cyclic carbonate EC. The magnitude of the diffusion coefficient correlates with the strength of Li(+) solvation. Corresponding analysis for the PF6(-) anion shows greater diffusivity associated with a weakly bound, poorly defined first solvation shell. These results can be used to aid in the design of new electrolytes to improve Li-ion battery performance.
ieee pacific visualization symposium | 2016
Harsh Bhatia; Attila Gyulassy; Valerio Pascucci; Martina Bremer; Mitchell T. Ong; Vincenzo Lordi; Erik W. Draeger; John E. Pask; Peer-Timo Bremer
Exploration of atomic trajectories is fundamental to understanding and characterizing complex chemical systems important in many applications. For instance, any new insight into the mechanisms of ionic migration in catalytic materials could lead to a substantial increase in battery performance. A new statistical measure, called the relative-angle distribution, has been proposed to understand complex motion - whether Brownian, ballistic, or diffusive. The relative-angle distribution can be represented as a collection of 1D histograms, but is currently created in a slow, offline process, making any parameter exploration a tedious and time-consuming task. Furthermore, the resulting plot can hide uncertainty in both the data and the visualization. As a result, once rastered or printed at a fixed resolution, these histograms can be misleading. We present a new analysis tool for the exploration of atomic trajectories that combines an interactive histogram visualization with uncertainty information for both data and plotting errors, and is also linked to an interactive 3D display of trajectories. Our tool enables a holistic exploration of trajectories previously not feasible, with the potential for significant scientific impact. In collaboration with domain experts, we have deployed our tool ta analyze molecular dynamics simulations of lithium-ion diffusion. Users have found that the tool significantly accelerates the exploration process and have used it to validate a number of previously unconfirmed hypotheses.
Journal of Physical Chemistry C | 2017
Mitchell T. Ong; Harsh Bhatia; Attila Gyulassy; Erik W. Draeger; Valerio Pascucci; Peer-Timo Bremer; Vincenzo Lordi; John E. Pask
Archive | 2016
Harsh Bhatia; Attila Gyulassy; Mitchell T. Ong; Vincenzo Lordi; Erik W. Draeger; John E. Pask; Valerio Pascucci; Peer-Timo Bremer
MRS Proceedings | 2013
Karel-Alexander N. Duerloo; Mitchell T. Ong; Evan J. Reed
Bulletin of the American Physical Society | 2018
Tuan Anh Pham; Amit Samanta; Mitchell T. Ong; Kyoung E. Kweon; Vincenzo Lordi; John E. Pask
231st ECS Meeting (May 28 - June 1, 2017) | 2017
Tuan Anh Pham; Mitchell T. Ong; Kyoung Kweon; Amit Samanta; Vincenzo Lordi; John E. Pask
229th ECS Meeting (May 29 - June 2, 2016) | 2016
Mitchell T. Ong; Vincenzo Lordi; Erik W. Draeger; John E. Pask
Bulletin of the American Physical Society | 2015
Mitchell T. Ong; Vincenzo Lordi; Timo Bremer; Attila Gyulassy; Erik W. Draeger; Harsh Bhatia; John E. Pask
Bulletin of the American Physical Society | 2014
Vincenzo Lordi; Mitchell T. Ong; Osvalds Verners; Adri C. T. van Duin; Erik W. Draeger; John E. Pask