Related papers: The proton conductivity in benzimidazolium azelate…
The kinetic Monte Carlo method is used to model the dynamic properties of proton diffusion in anhydrous proton conductors. The results have been discussed with reference to a two-step process called the Grotthuss mechanism. There is a…
The kinetic Monte Carlo simulations are employed to study the proton conductivity for anhydrous heterocyclic based polymers. The proton transport is based on a two-step process called the Grotthuss mechanism. In the referring system the…
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from biological proton channels to proton exchange membrane fuel…
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretical studies of the mechanism of proton transport in imidazole…
The BaCe0.8Y0.2O3-{\delta} proton conductor under hydration and under compressive strain has been analyzed with high pressure Raman spectroscopy and high pressure x-ray diffraction. The pressure dependent variation of the Ag and B2g bending…
Benzoic acid (BA) is a model system for studying proton transfer (PT) reactions. The properties of solid BA subject to high pressure (exceeding 1 kbar = 0.1 GPa) are of particular interest due to the possibility of compression-tuning of the…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
The hydrostatic pressure induced changes in the transport properties of monolayer (ML) MoS$_2$ have been investigated using first-principles density functional theory based calculations. The application of pressure induces shift in the…
We report new results on the liquid to solid phase transition of benzene. We determine experimentally and investigate the properties of a number of parameters of the benzene metastable state under different pressures (from 0.1 up to 2200…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…
In-situ electrochemical impedance spectroscopy was used to study the effect of lattice volume and strain on the proton conductivity of the yttrium-doped barium cerate proton conductor by applying the hydrostatic pressure up to 1.25 GPa. An…
A three-dimensional atomistic Kinetic Monte Carlo model was developed and used to study the interaction between mobile solutes and a migrating interface. While the model was developed with a simplified energetic and topological description,…
It is widely perceived that the correlation effect may play an important role in several unconventional superconducting families, such as cuprate, iron-based and heavy-fermion superconductors. The application of high pressure can tune the…
Among various perovskite proton conducting oxides, Y-doped BaZrO3 perovskite is a promising material for electrochemical hydrogen devices due to the good chemical stability and higher proton conductivity at higher operating temperatures…
We have reported the effect of pressure on the magnetization, and transport properties in the nominal composition Pr$_{2}$Ba$_{4}$Cu$_{7}$O$_{15-\delta}$ synthesized by a sol-gel technique. A reduction treatment of the as-sintered sample in…
Light-element compounds hold great promise of high critical temperature superconductivity judging from the theoretical perspective. Hydrogen-rich material, benzene, is such a kind of candidate but also an organic compound. A series of…
Solid CO2 phase I was studied using the pressure-constant NPT Monte Carlo simulation and the Kihara core potential in the temperature range below 194 K and the pressure range below 10 GPa. At a pressure of 1 bar, the temperature dependence…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Yttrium substituted BaZrO3, with nominal composition BaZr0.9Y0.1O3, a ceramic proton conductor, was subject to impedance spectroscopy for temperatures 300 K < T < 715 K at mechanical pressures 1 GPa < p < 2 GPa. The activation energies Ea…