672 citations · 2.1k across the 23 of their papers we have counts for
8 papers · 1 filter
Convexification of Charge Equilibrium within the Dendrites of Rechargeable Batteries
Asghar Aryanfar, Dimitri M. Saad, William A. Goddard
The amorphous propagation of microstructures during the electrochemical charging of a battery is the main reason for the capacity decay and short circuit. The charge distribution a…
Control of Dendrites in Rechargeable Batteries using Smart Charging
Asghar Aryanfar, Yara Ghamlouche, William A. Goddard
In this paper we develop a feed-back control framework for the real-time minimization of microstructures grown within the rechargeable battery. Due to quickening nature of the bran…
Constriction Percolation Model for Coupled Diffusion-Reaction Corrosion of Zirconium in PWR
Asghar Aryanfar, William A. Goddard, Jaime Marian
Percolation phenomena are pervasive in nature, ranging from capillary flow, crack propagation, ionic transport, fluid permeation, etc. Modeling percolation in highly-branched media…
The Chemical Reactions in Electrosprays of Water Do Not Always Correspond to Those at the Pristine Air-Water Interface
Adair Gallo, Andreia S. F. Farinha, Miguel Dinis +4
The recent application of electrosprays to characterize the air-water interface, along with the reports on dramatically accelerated chemical reactions in aqueous electrosprays, hav…
Free energy landscape of sodium solvation into graphite
Ali Kachmar, William A. Goddard
Na is known to deliver very low energy capacity for sodium intercalation compared to Lithium. In this study, we use quantum mechanics based metadynamics simulations to obtain the f…
Grand canonical electronic density-functional theory: algorithms and applications to electrochemistry
Ravishankar Sundararaman, William A. Goddard, Tomas A. Arias
First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a…
The charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model
Ravishankar Sundararaman, William A. Goddard
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usua…
Equivalent electric circuit of a carbon nanotube based molecular conductor
ChiYung Yam, Yan Mo, Fan Wang +6
We apply our first-principles method to simulate the transient electrical response through carbon nanotube based conductors under time-dependent bias voltages, and report the dynam…