Related papers: Attractive forces in microporous carbon electrodes…
A highly-charged spherical colloid in a salt-free environment exerts such a powerful attraction on its counterions that a certain fraction condenses onto the surface of a particle. The degree of condensation depends on the curvature of the…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Model macroion solutions next to a charged wall show interface \textit{true overcharging}, charge reversal and inversion, and layering. Macroion layering is present, even if the wall or the macroparticle are \textit{uncharged} or if the…
Adsorption of monovalent and multivalent cat- and anions on a deoxyribose nucleic acid (DNA) molecule from a salt solution is investigated by computer simulation. The ions are modelled as charged hard spheres, the DNA molecule as a point…
Bipolar nanopores have powerful rectification properties due to the asymmetry in the charge pattern on the wall of the nanopore. In particular, bipolar nanopores have positive and negative surface charges along the pore axis. Rectification…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
We formulate a general three-dimensional semiclassical model for the study of correlated multielectron escape during fragmentation of molecules driven by intense infrared laser pulses, while fully accounting for the magnetic field of the…
We use the one-dimensional object-oriented particle-in-cell Monte Carlo collision code oopd1 to explore the properties and the origins of both the electric field and electron power absorption within the plasma bulk for a capacitively…
Two-dimensional systems may admit a hexatic phase and hexatic-liquid transitions of different natures. The determination of their phase diagrams proved challenging, and indeed those of hard-disks, hard regular polygons, and inverse…
An indispensable ingredient for pair density wave (PDW) superconductivity is the presence of an attractive pairing interaction at finite momentum. Here, we show how this condition can be met with straightforward electron-density…
Recent advances in quantum information processing with trapped ions have demonstrated the need for new ion trap architectures capable of holding and manipulating chains of many (>10) ions. Here we present the design and detailed…
We are interested in rationalizing the phenomenon of like-charge attraction between charged bodies, such as a pair of colloids, in the strong coupling regime. The two colloids are modelled as uniformly charged parallel plates, neutralized…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
In charged nanopores, ionic diffusion current reflects the ionic selectivity and ionic permeability of nanopores which determines the performance of osmotic energy conversion, i.e. the output power and efficiency. Here, theoretical…
The behavior of an excess electron in a one, two and three dimensional classical liquid has been studied with the aid of Chandler, Singh and Richardson (CSR) theory [J. Chem. Phys. {\bf 81} 1975 (1984)] . The size or dispersion of the…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
Polyelectrolytes are commonly used to chelate multi-valent ions in aqueous solutions, playing a critical role in water softening and the prevention of mineralization. At sufficient ionic strength, ion-mediated…