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Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
Solid electrolytes (SEs) for sodium-based superionic conductors (NaSICON) are widely recognized for their excellent ionic conductivity and application in sodium based energy storage systems. While considerable effort has been made to…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Cementitious materials are widely used for hazardous-waste encapsulation, yet the molecular mechanisms governing heavy-metal ion retention across different gel chemistries remain insufficiently resolved. Here, classical molecular dynamics…
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations…
Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the…
Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
Ion transporters in Nature exhibit a wealth of complex transport properties such as voltage gating, activation, and mechanosensitive behavior. When combined, such processes result in advanced ionic machines achieving active ion transport,…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
Absorption line studies are essential to understanding the origin, nature, and impact of starburst-driven galactic outflows. Such studies have revealed a multiphase medium with a number of poorly-understood features leading to a need to…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities…
The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising NASICONs containing earth-abundant…
We report here the results of Molecular Dynamics simulations of the drift mobility of negative oxygen ions in very dense neon gas in the supercritical phase. The simulations relatively well reproduce the trend of the experimental data. The…
Advancement of solid state electrolytes (SSEs) for all solid state batteries typically focuses on modification of a parent structural framework for improved conductivity, \textit{e.g.} cation substitution for an immobile ion or varying the…
Ionic models, described by systems of stiff ordinary differential equations, are fundamental tools for simulating the complex dynamics of excitable cells in both Computational Neuroscience and Cardiology. Approximating these models using…
Efficient and safe energy storage technologies are essential for realizing a sustainable and electrified society. Among the key challenges, the design of superionic conductors for all-solid-state batteries often faces a fundamental…