Anode materials play an important role in determining the performance of lithium ion batteries. In experiment, graphene (GR)/metal oxide (MO) composites possess excellent electrochemical properties and are promising anode materials. Here we perform density functional theory calculations to explore the interfacial interaction between GR and MO. Our result reveals generally weak physical interact...

The anion-cation interactions are optimized against the experimentally determined solution activity derivative at 2.5 m. This property directly depends on ion-ion interactions, thus making it an excellent target for parameterization. We opt for this indirect approach because directly parameterizing anion-cation interactions from quantum mechanical calculations is not feasible, as described belo...

Using molecular dynamics (MD) simulations in conjunction with the SPC/E water model, we optimize ionic force-field parameters for seven different halide and alkali ions, considering a total of eight ion-pairs. Our strategy is based on simultaneous optimizing single-ion and ion-pair properties, i.e., we first fix ion-water parameters based on single-ion solvation free energies, and in a second s...

The anion-cation interactions are optimized against the experimentally determined solution activity derivative at 2.5 m. This property directly depends on ion-ion interactions, thus making it an excellent target for parameterization. We opt for this indirect approach because directly parameterizing anion-cation interactions from quantum mechanical calculations is not feasible, as described belo...

The threshold region of the double-photoionization cross section is of particular interest because both ejected electrons move slowly in the Coulomb field of the residual ion. Near threshold both electrons have time to interact with each other and with the residual ion. Also, different theoretical models compete to describe the double-photoionization cross section in the threshold region. We ha...

The nuclear K–shell electron–capture (EC) and positron (β) decay constants, λEC and λβ+ of H–like Pr and He–like Pr ions, measured recently in the ESR ion storage ring at GSI, were calculated using standard weak interaction theory. The calculated ratios R = λEC/λβ+ of the decay constants agree with the experimental values within an accuracy better than 3%. The anomalous experimental value of th...

The Nielsen Hamiltonian of the general polyatomic molecule including anharmonicity and its resonances, Coriolis-coupling and its resonances, and rotation-vibration interaction are treated by statistical perturbat ion theory in its operator form. By generating function methods and operator theorems, which are treated in an appendix, cumbersome calculations with non-commuting operators are avoide...

A theory of solid-state fusion based on the interaction between D and He ion band states within a host lattice is presented. Formation of ion band-state deuterium is thermo-dynamically favored when lattice strain energy is greater than the incremental chemical potential of the band state. The key fusion step is a coalescence fluctuation that converts a twofold occupation state of electrostatic ...

Using variational estimates for the grand partition function, we have developed a microscopic theory of an excess electron in an ionic liquid at high ion concentrations. We have derived the free-energy functional for the electron and have calculated electron energies for the ground and the first excited states as well as electron-ion correlation functions versus thermodynamic parameters of liqu...

We introduce a mechanism for ion sensing by MRI in which analytes compete with paramagnetic ions for binding to polydentate chelating agents. Displacement of the paramagnetic ions results in alteration of solvent interaction parameters and consequent changes in relaxivity and MRI contrast. The MRI changes can be tuned by the choice of chelator. As an example, we show that calcium-dependent disp...