相关论文: Reactive Force Field for Proton Diffusion in BaZrO…
Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…
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 angular distributions of $^{8}$Be states in the excitation energy region, E$_{x}$ $\ \sim$($16.5-18.2$) MeV, produced in the $^{7}$Li($^{3}% $He,d)$^{8}$Be proton transfer reaction have been measured at the Orsay 14.8$-$MV tandem…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Experimental studies of systems containing active proteins that undergo conformational changes driven by catalytic chemical reactions have shown that the diffusion coefficients of passive tracer particles and active molecules are larger…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…
Understanding and modeling energy transfer mechanisms in rare-earth-doped nanomaterials is essential for advancing luminescent technologies used in bioimaging, optical thermometry, and solid-state lasers. In this work, we investigate the…
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from biological proton channels to proton exchange membrane fuel…
Proton-${}^3$H elastic scattering and charge-exchange reaction ${}^3$H$(p,n){}^3$He in the energy regime above four-nucleon breakup threshold are described in the momentum-space transition operator framework. Fully converged results are…
A space-charge model is applied to describe the equilibrium effects of segregation of double-donor oxygen vacancies to grain boundaries in dry and wet acceptor-doped samples of the perovskite oxide BaZrO3. The grain boundary core vacancy…
Hydrogen tungsten bronzes (HxWO3), known for their mixed protonic-electronic conduction near room temperature, are extensively studied for electrochromic and gasochromic applications. However, their proton transport properties at elevated…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
Water is often viewed as a collection of monomers interacting electrostatically with each other. We compare the water proton momentum distributions from recent neutron scattering data with those calculated from two electronic structure…
We propose that the transverse momentum ($p_T$) differential splitting of directed flow ($\Delta v_1$) between proton and anti-proton can serve as a sensitive observable to extract the baryon diffusion coefficient ($\kappa_B$) of the hot…
We demonstrate the applicability of studying the proton dynamics in proton-conducting perovskites using neutron spin-echo spectroscopy, a powerful method hitherto neglected for studies of the proton dynamics in ceramic proton conductors. By…
Rare-earth doped barium zirconate (BaZrO$_3$) ceramics are of interest as proton-conducting and luminescent materials. Here, we report a study of dysprosium (Dy) and other relevant point defects in BaZrO$_3$ using hybrid density-functional…
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…
We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO3, we demonstrate that ferroelectric…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
Elastic diffractive scattering of nucleons is described in terms of Regge-eikonal approach. It is demonstrated that, in a wide kinematic region (starting from the U-70 energies), the eikonal of proton-proton scattering can be approximated…