Related papers: Corrosion rates under charge-conservation conditio…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
A model in which a projectile like fragment can be simply regarded as a remnant after removal of some part of the projectile leads to an excited fragment. This excitation energy can be calculated with a Hamiltonian that gives correct…
In a hadronic gas with three conserved charges (electric charge, baryon number, and strangeness) we employ the hadron resonance gas model to compute both diagonal and off-diagonal susceptibilities. We model the effect of chemical freeze-out…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
A truly isolated atom always has an integer number of electrons. If placed in contact with a far-away metallic reservoir, a {\em range} of metallic chemical potentials $\mu$ will lead to an identical number of electrons, $N$, on the atom.…
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…
Ongoing experimental efforts to measure with unprecedented precision electron-capture probabilities challenges the current theoretical models. The short range of the weak interaction necessitates an accurate description of the atomic…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…
In the presence of a nonlocal potential in molecular device systems, generally the charge conservation cannot be satisfied, and in literatures the modifications of the conventional definition of current were given to solve this problem. We…
A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…
Lithium-ion batteries degrade due to usage and exposure to environmental conditions, which affects their capability to store energy and supply power. Accurately predicting the capacity and power fade of lithium-ion battery cells is…
The proposed analogy between hadron production in high-energy collisions and Hawking-Unruh radiation process in the black holes shall be extended. This mechanism provides a theoretical basis for the freeze-out parameters, the temperature…
Renewable energy is essential for energy security and global warming mitigation. However, power generation from renewable energy sources is uncertain due to volatile weather conditions and complex equipment operations. To improve…
We present one-dimensional numerical simulations describing the behavior of solid matter exposed to subpicosecond near infrared pulsed laser radiation. We point out to the role of strong isochoric heating as a mechanism for producing highly…
The pair- and three-proton interaction potentials for metal-phase hydrogen are calculated. Irreducible three-proton interactions are shown to be essential in the development of the metal hydrogen structure. Possible manifestations of the…
Recently, we have experimentally demonstrated a continuous loading mechanism for an optical dipole trap from a guided atomic beam [1]. The observed evolution of the number of atoms and temperature in the trap are consequences of the unusual…
A variety of chromate-free conversion coatings are being actively investigated to improve the corrosion performance of light-weight alloys for aerospace and defense applications. Advancing conversion coating, however, requires an in-depth…