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Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbons used as…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
Two-dimensional (2D) nanomaterials exhibit unique properties that are promising for diverse applications, including those relevant to concentration-gradient-driven transport of electrolyte solutions through porous membranes made from these…
Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under sub-nanometre confinement, the…
Increasing the energy density in electric double layer capacitors (EDLCs), also known as supercapacitors, remains an active area of research. Specifically, there is a need to design and discover electrode and electrolyte materials with…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We present model equations for the trapping and accumulation of particles in a short cylindrical channel with nanostructured inner walls when a fluid passes through, carrying a moderate load of impurities. The basic ingredient of the model…
Multilayered graphene-based nanoporous membranes with electrolyte incorporated between individual sheets is a unique nano-heterostructure system in which nanoconfined electrons in graphene and ions confined in between sheets are intimately…
An application of quantum size carbon structures--graphenes as electrodes of supercapacitors is studied. A fundamental limit of energy and power density arising from quantum nature of objects due to singularity in graphene density of states…
Using the hypernetted-chain/mean spherical approximation (HNC/MSA) integral equations we study the electrical double layer inside and outside a model charged cylindrical vesicle (nanopore) immersed into a primitive model macroions solution,…
The development of high-energy and high-power density supercapacitors (SCs) is critical for enabling next-generation energy storage applications. Nanocarbons are excellent SC electrode materials due to their economic viability, high-surface…
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)…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
Confinement can significantly alter fluid properties, offering potential for specific technological applications. However, achieving precise control over the structural complexity of confined fluids and soft matter remains challenging, as…
Several electrochemical and electrical energy storage devices are reported every day, with the claim of outperforming the established ones. The use of newer materials and recent advanced techniques to synthesize and/or assemble them into a…
Theoretical modeling of electroosmosis through conducting (ideally polarizable) nanochannels is reported. Based on the theory of induced charge electrokinetics, a novel nanofluidic system which possesses both adjustable ion selective…
Polyelectrolytes under confinement are crucial for energy storage and for understanding biomolecular functions. Using molecular dynamics simulations, we analyze a polyelectrolyte solution confined between two oppositely charged planar…
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new…
Charge transport in porous electrodes is foundational for modern energy storage technologies like supercapacitors, fuel cells, and batteries. Supercapacitors in particular rely solely on storing energy in charged pores. Here, we simulate…
In this work, we develop an extended uniform potential (UP) model for a membrane nanopore by including two different charging mechanisms of the pore walls, namely by electronic charge and by chemical charge. These two charging mechanisms…