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Solid-state batteries (SSBs) have recently been proposed as promising alternatives to conventional Li-ion batteries because of their high level of safety and power density. The engineering of SSBs requires comprehensive modeling of their…
The incorporation of carbon nanotubes (CNTs) within polymer hosts offers a great platform for the development of advanced thermoelectric (TE) composite materials. Over the years, several CNT/polymer composite formulations have been…
Scalable hydrogen production using proton exchange membrane water electrolyzers depends on overcoming efficiency losses arising from coupled multiphase, multicomponent transport and interfacial phenomena across the membrane electrode…
Electrochemical hybrid battery models have major potential to enable advanced physics-based control, diagnostic, and prognostic features for next-generation lithium-ion battery management systems. This is due to the physical significance of…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
Two-dimensional materials and their heterostructures have enormous applications in Electrochemical Energy Storage Systems (EESS) such as batteries. A comprehensive and solid understanding of these materials' thermal transport and mechanism…
A hydrodynamic model for determining the electrophoretic speed of a polyelectrolyte through a nanopore is presented. It is assumed that the speed is determined by a balance of electrical and viscous forces arising from within the pore and…
Polyelectrolyte (PE) hydrogels can dynamically respond to external stimuli, such as changes in pH and temperature, which benefits their use for smart materials and nanodevices with tunable properties. We investigate equilibrium…
Solid polymer electrolytes (SPE) have the potential to increase both the energy density and stability of lithium-based batteries, but low Li-ion conductivity remains a barrier to technological viability. SPEs are designed to maximize Li-ion…
Advanced battery management systems rely on mathematical models to guarantee optimal functioning of Lithium-ion batteries. The Pseudo-Two Dimensional (P2D) model is a very detailed electrochemical model suitable for simulations. On the…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Recently there has been an increase in demand for soft and biocompatible electronic devices capable of withstanding large stretch. Ionically conductive polymers present a promising class of soft materials for these emerging applications due…
The electrolyte (comprising of solute ions and solvents) flow-through the porous media is frequently encountered in nature or in many engineering applications, such as the electrochemical systems, manufacturing of composites, oil…
For a tailored functionalization of cellulose based papers, the interaction between paper fibers and functional additives have to be understood. Planar cellulose surfaces present a suitable model system for studying the binding of…
We propose a dynamical theory of how the chemical energy stored in a battery generates the electromotive force (emf). In this picture, the battery's half-cell acts as an engine, cyclically extracting work from its underlying chemical…
Systems biology and whole-cell modelling are demanding increasingly comprehensive mathematical models of cellular biochemistry. These models require the development of simplified models of specific processes which capture essential…
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…
A nonequilibrium thermodynamic model is presented for the nonisothermal lithium-ion battery cell. Coupling coefficients, all significant for transport of heat, mass, charge and chemical reaction, were used to model profiles of temperature,…
We present a techno-economic optimization model for evaluating the design and operation of proton exchange membrane (PEM) electrolyzers, crucial for hydrogen production powered by variable renewable electricity. This model integrates a 0-D…