相关论文: Effect of solvation shell structure on thermopower…

Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…

Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…

Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…

We report the doping high concentration of tetravalent Ge4+ ions (5 mol % for x = 0.05 to 30 mol % for x = 0.30) at the Fe3+ sites of Fe2-xGexO3 system by chemical coprecipitation route. The charge state of Fe and Ge ions has been modified…

We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…

Reported here are results of theoretical calculations on the hexaaquoferric complex and deprotonated products to investigate the molecular mechanisms of hydrolysis of ferric ion in water. The combination of density functional electronic…

Ferrofluid heating by an external alternating field is studied based on the rigid dipole model, where the magnetization of each particle in a fluid is supposed to be firmly fixed in the crystal lattice. Equations of motion, employing the…

This work addresses the effect of substituting Mn$^{3+}$ by Fe$^{3+}$ at the octahedral site of TbMnO$_3$ on the magnetic phase sequence, ferroelectric and magnetoelectric properties, keeping the Fe$^{3+}$ concentration below 5%. The…

Structural, impedance, ferroelectric and magnetic properties were examined in multiferroic Bi_{2}Fe_{4(1-x)}Co_{4x}O_{9} (0$\leq$x$\leq$0.02) ceramics synthesized via solid-state reaction method. X-ray diffraction analysis and Rietveld…

We report the temperature dependence of the resistivity and thermoelectric power under hydrostatic pressure of the itinerant antiferromagnet BaFe2As2 and the electron-doped superconductor Ba(Fe0.9Co0.1)2As2. We observe a hole-like…

The structural, dielectric and ferroelectric properties of lead-free (Na0.5-xKxBi0.5-xLax)TiO3 powders synthesized by sol-gel self-combustion method were investigated. Rietveld refinement of Synchrotron x-ray diffraction data confirms pure…

The low-excitation states of atomic nuclei in the region around the $N = Z = 28$ shell closure are generally well described by the shell model. Most experimental observables in the iron isotopes $^{56}$Fe, $^{58}$Fe, and $^{60}$Fe ($Z =…

Porous electrodes are fast emerging as essential components for next generation supercapacitors. Using porous structures of Co3O4, Mn3O4, alpha Fe2O3, and carbon, their advantages over the solid counterpart is unequivocally established. The…

Nanoconfinement generally leads to drastic effect on the physical and chemical properties of ionic liquids. Here we investigate how the electrochemical reactivity in such media may be impacted inside nanoporous carbon electrodes. To this…

We study the important for the experiment features of the effect of the electron shell on alpha decay in the adiabatic approach. The effect is of tenths of a percent or less in magnitude, depending on the transition energy and the atomic…

We have carried-out a series of multi-configuration Breit-Pauli AUTOSTRUCTURE calculations for the dielectronic recombination of Fe^{13+}. We present a detailed comparison of the results with the high-energy resolution measurements reported…

The determination of the fraction of energy deposited in the coolant is required for the setup of accurate thermal-hydraulic calculations in reactor core analysis. This study focuses on assessing this fraction and analysing the neutronic…

Advanced theoretical investigations are crucial for understanding the structural growth mechanisms, optoelectronic properties, and photocatalytic activity of photoelectrodes for efficient photoelectrochemical water splitting. In this work,…

Electrochemical desalination devices that use redox-active cation intercalation electrodes show promise for desalination of salt-rich water resources with high water recovery and low energy consumption. While previous modeling and…

Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…