Related papers: Advanced Design of Self-Healing Dielectric Capacit…
Metal-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns - micro-discharges -…
Capacitor self-healing is a generalized term to describe physical and chemical processes restoring the functionalities of a dielectric capacitor after an electrical breakdown. The efficacy of self-healing depends on the elemental…
Electrical breakdown in a dielectric capacitor occurs when the electric field strength across the dielectric material exceeds its breakdown strength. A conductive channel through the dielectric emerges, resulting in a sudden surge of…
We present a combined experimental and computational methodology for the discovery of new materials. Density functional theory (DFT) formation energy calculations allow us to predict the stability of various hypothetical structures. We…
A computational tool, Omnisoot, was developed utilizing the chemical kinetics capabilities of Cantera to model the formation of carbonaceous nanoparticles, such as soot and Carbon Black (CB), from the reactions of gaseous hydrocarbons.…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Self-similar solutions of the coherent diffusion equation are derived and measured. The set of real similarity solutions is generalized by the introduction of a nonuniform phase surface, based on the elegant Gaussian modes of optical…
Dissipation is ubiquitous in nature and plays a crucial role in quantum systems such as causing decoherence of quantum states. Recently, much attention has been paid to an intriguing possibility of dissipation as an efficient tool for…
Information processing devices operating in the quantum mechanical regime strongly rely on the quantum coherence of charge carriers. Studies of electronic dephasing in conventional metallic and semiconductor systems have not only paved the…
Supercapacitors have been attracting significant attention as promising energy storage devices. However, the voltage window limitation associated with electrolyte solutions has hindered the improvement of their capacitance. To address this…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Insulating systems are characterized by their insensitivity to twisted boundary conditions as quantified by the charge stiffness and charge localization length. The latter quantity was shown to be related to the expectation value of the…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Soot is a component of atmospheric aerosols that affects climate by scattering and absorbing the sunlight. Soot particles are fractal aggregates composed of elemental carbon. In the atmosphere, the aggregates acquire coatings by…
The future evolution of technological systems dedicated to improve energy efficiency will strongly depend on effective and reliable Energy Storage Systems, as key components for Smart Grids, microgrids and electric mobility. Besides…
2D topological insulators promise novel approaches towards electronic, spintronic, and quantum device applications. This is owing to unique features of their electronic band structure, in which bulk-boundary correspondences enforces the…
Simulating reactive dissolution of solid minerals in porous media has many subsurface applications, including carbon capture and storage (CCS), geothermal systems and oil & gas recovery. As traditional direct numerical simulators are…
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…
A droplet position sensing scheme for monitoring multiple droplets has been proposed, which gives a direct voltage output linearly proportional to droplet position in electrowetting-on-dielectric (EWOD) based devices. An extra dielectric…