A. Ngo

collaborators

10 papers

cond-mat.mtrl-sci2026

Revealing Short- and Long-range Li-ion diffusion in Li $_{2}$ MnO $_{3}$ from finite-temperature dynamical mean field theory

Alex Taekyung Lee, Kristin A. Persson, Anh T. Ngo

Li $_{2}$ MnO $_{3}$ is a key component of Li-excess layered cathodes of the form $(1 - x), LiM O_{2} + x, L i_{2} Mn O_{3}$ ( $M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion…

cond-mat.mtrl-sci2026

Atomic-Scale Mechanisms of Li-Ion Transport Mediated by Li10GeP2S12 in Composite Solid Polyethylene Oxide Electrolytes

Syed Mustafa Shah, Musawenkosi K. Ncube, Mohammed Lemaalem +8

Polymer electrolytes incorporating Li $_{10}$ GeP $_{2}$ S $_{12}$ (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though…

cond-mat.mtrl-sci2026

Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries

Syed Mustafa Shah, Mohammed Lemaalem, Anh T. Ngo

The development of high-energy-density lithium metal batteries is limited by electrolyte instability and the poorly understood onset of solid-electrolyte interphase (SEI) formation…

cond-mat.mtrl-sci2025

Ionic Interdiffusion at Cathode-Solid-Electrolyte Interface: A Machine Learning-Assisted Multiscale Investigation and Mitigation Strategies

Musawenkosi K. Ncube, Pallab Barai, Selva Chandrasekaran Selvaraj +3

Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermody…

cond-mat.mtrl-sci2025

Unveiling the Lithium-Ion Transport Mechanism in Li2ZrCl6 Solid-State Electrolyte via Deep Learning-Accelerated Molecular Dynamics Simulations

Hanzeng Guo, Volodymyr Koverga, Selva Chandrasekaran Selvaraj +1

Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs…

cond-mat.mtrl-sci2025

Interactive Multiscale Modeling to Bridge Atomic Properties and Electrochemical Performance in Li-CO $_{2}$ Battery Design

Mohammed Lemaalem, Selva Chandrasekaran Selvaraj, Ilias Papailias +5

Li-CO $_{2}$ batteries are promising energy storage systems due to their high theoretical energy density and CO $_{2}$ fixation capability, relying on reversible Li $_{2}$ CO $_{3}$ /C formation…

Revealing Short- and Long-range Li-ion diffusion in Li2​MnO3​ from finite-temperature dynamical mean field theory

Atomic-Scale Mechanisms of Li-Ion Transport Mediated by Li10GeP2S12 in Composite Solid Polyethylene Oxide Electrolytes

Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries

Ionic Interdiffusion at Cathode-Solid-Electrolyte Interface: A Machine Learning-Assisted Multiscale Investigation and Mitigation Strategies

Unveiling the Lithium-Ion Transport Mechanism in Li2ZrCl6 Solid-State Electrolyte via Deep Learning-Accelerated Molecular Dynamics Simulations

Interactive Multiscale Modeling to Bridge Atomic Properties and Electrochemical Performance in Li-CO2​ Battery Design

Revealing Short- and Long-range Li-ion diffusion in Li $_{2}$ MnO $_{3}$ from finite-temperature dynamical mean field theory

Interactive Multiscale Modeling to Bridge Atomic Properties and Electrochemical Performance in Li-CO $_{2}$ Battery Design