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Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having complex chemical composition and atomistic solvation structures, leaving a knowledge gap of microstructural…
Surface charge controls many static and dynamic properties of soft matter and micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard characterization methods typically probe an effective surface charge, which…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Due to the increasing volume of Electric Vehicles in automotive markets and the limited lifetime of onboard lithium-ion batteries (LIBs), the large-scale retirement of LIBs is imminent. The battery packs retired from Electric Vehicles still…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes (PEs) on a charged planar substrate is investigated by means of Monte Carlo (MC) simulations. We study in detail the equilibrium structure of the first few PE…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
Lithium-sulfur batteries (LSBs) represent one of the most promising next-generation energy storage technologies, offering exceptionally high energy densities. However, their widespread adoption remains hindered by challenges such as…
Machine learning interatomic potentials (MLIPs) have become widely used tools in atomistic simulations. For much of the history of this field, the most commonly employed architectures were based on short-ranged atomic energy contributions,…
Understanding space-charge limited current density (SCLCD) is fundamentally and practically important for characterizing many high-power and high-current vacuum devices. Despite this, no analytic equations for SCLCD with nonzero…
Lithium-sulfur (Li-S) batteries offer a promising alternative to current lithium-ion (Li-ion) batteries, with a high theoretical energy density, improved safety and high abundance, low cost of materials. For Li-S to reach commercial…
We investigate equilibrium microstructures exhibited by diblock copolymers in confined 3D geometries. We perform Self-Consistent Field Theory (SCFT) simulations using a finite-element based computational framework (Ackerman et al. 2017),…
Accurate estimation of the internal states of lithium-ion batteries is key towards improving their management for safety, efficiency and longevity purposes. Various approaches exist in the literature in this context, among which designing…
We report results from a molecular dynamics (MD) simulation on the conformations of a long flexible polyelectrolyte complexed to a charged sphere, \textit{both negatively charged}, in the presence of neutralizing counterions in the strong…
Alkali-activated materials and related alternative cementitious systems are sustainable material technologies that have the potential to substantially lower CO$_2$ emissions associated with the construction industry. However, the impact of…
Here, we correlate the nanoscale morphology and chemical composition of solid electrolyte interphases (SEI) with the electrochemical property of graphite-based composite electrodes. Using electrochemical strain microscopy (ESM) and X-ray…
This study is concerned with modeling detrimental deformations of the binder phase within lithium-ion batteries that occur during cell assembly and usage. A two-dimensional poroviscoelastic model for the mechanical behavior of porous…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…