相关论文: Linear free energy relationships in electrostatic …
A system containing a pre-steady state standard (non-autocatalytic) reaction, with multiple paths, evolves toward a kinetic state with the minimum attainable activation free energy. Displacement of the path frequency distribution in this…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
We extend the energetic variational approach so it can be applied to a chemical reaction system with general mass action kinetics. Our approach starts with an energy-dissipation law. We show that the chemical equilibrium is determined by…
Recent experiments claimed that the enhancement of catalytic reaction rates occurs via the reduction of activation barriers driven by non-equilibrium (``hot'') electrons in plasmonic metal nanoparticles. These experiments place plasmonic…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
We report a Keldysh-like model for the electron transition rate in dielectrics under an intense circularly polarized laser. We assume a parabolic two-band system and the Houston function as the time-dependent wave function of the valence…
We present two-dimensional kinetic simulations, with a broad range of initial guide fields, that isolate the role of parallel electric fields ($E_\parallel$) in energetic electron production during collisionless magnetic reconnection. In…
It is well known that electron-electron interaction in disordered systems leads to logarithmically divergent Altshuler-Aronov corrections to conductivity at low temperatures ($T\tau\ll 1$; $\tau$ is the elastic mean-free time). This paper…
The Maxwell-Lorentz theory of electrodynamics cannot readily be applied to a system of point charges: the electromagnetic field is not well-defined at the position of a point charge, an energy conservation argument is not obvious, an…
We study the steady state response of a dilute monovalent electrolyte solution to an external source with a constant relative velocity with respect to the fluid. The source is taken as a combination of three perturbations: an external force…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
We consider the interactions between two uncharged planar macroscopic surfaces immersed in an electrolyte solution which are induced by interfacial selectivity. These forces are taken into account by introducing a depletion free-energy…
Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the…
The precise energy level alignment between a metal electrode and an organic semiconductor is required to reduce contact resistance and enhance the efficiency of organic-semiconductor-based devices. One of the ways is to include interlayers…
We determine the energy-level shift experienced by a neutral atom due the quantum electromagnetic interaction with a layered dielectric body. We use the technique of normal-mode expansion to quantize the electromagnetic field in the…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
When applying an oscillatory electric potential to an electrolyte solution, it is commonly assumed that the choice of which electrode is grounded or powered does not matter because the time-average of the electric potential is zero. Recent…
The possibility of accelerating molecular reactions by lasers has attracted considerable theoretical and experimental interest. A particular example of laser-modified reaction dynamics is laser catalysis, a process in which the tunneling…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…