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We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
Hybrid conjugated polymer/fullerene filaments based on MEH-PPV/PVP/PCBM are prepared by electrospinning, and their properties assessed by scanning electron, atomic and lateral force, tunnelling, and confocal microscopy, as well as by…
This article reviews the development of cathode materials for secondary lithium ion batteries since its inception with the introduction of lithium cobalt oxide in early 1980s. The time has passed and numerous cathode materials are designed…
Metal halide perovskites (MHPs) combine extraordinary optoelectronic properties with chemical and mechanical properties not found in their semiconductor counterparts. For instance, they exhibit optoelectronic properties on par with…
This research presents a multi-layer optimization framework for hybrid energy storage systems (HESS) for passenger electric vehicles to increase the battery system's performance by combining multiple cell chemistries. Specifically, we…
The invention of next-generation electrochemical energy devices (EEDs) has led to concerns about range anxiety, long recharge times, and moderate energy density. The behavior of cells and packs during fast charging depends on various…
This work presents a method to produce structural composites capable of energy storage. They are produced by integrating thin sandwich structures of CNT fiber veils and an ionic liquid-based polymer electrolyte between carbon fiber plies,…
Aqueous zinc-air batteries (ZABs) are a low-cost, safe, and sustainable technology for stationary energy storage. ZABs with pH-buffered near-neutral electrolytes have the potential for longer lifetime compared to traditional alkaline ZABs…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
Large area graphene sheets grown by chemical vapor deposition can potentially be employed as a transparent electrode in photovoltaics if their sheet resistance can be significantly lowered, without any loss in transparency. Here, we report…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Achieving higher operational voltages, faster charging, and broader temperature ranges for Li-ion batteries necessitates advancements in electrolyte engineering. However, the complexity of optimizing combinations of solvents, salts, and…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
Soft materials with a liquid component are an emerging paradigm in materials design. The incorporation of a liquid phase, such as water, liquid metals, or complex fluids, into solid materials imparts unique properties and characteristics…
Conducting Polymer Dendrites (CPD) are truly inspiring for unconventional electronics that shapes topological circuitries evolving upon an application. Driven by electrochemical processes, an electrochemical impedance rules signal…
Next-generation high-energy-density batteries require ideally stable metal anodes, for which smooth metal deposits during battery recharging are considered a sign of interfacial stability that can ensure high efficiency and long cycle life.…
The rate performance of any electrode or solid electrolyte material used in a battery is critically dependent on the migration barrier ($E_m$) governing the motion of the intercalant ion, which is a difficult-to-estimate quantity both…