The hydration free energies, structures, and dynamics of open- and closed-shell trivalent lanthanide and actinide metal cations are studied using molecular dynamics simulations (MD) based on a polarizable force field. Parameters for the metal cations are derived from an ab initio bottom-up strategy. MD simulations of six cations solvated in bulk water are subsequently performed with the AMOEBA ...

the reactions of interest occur at the surface of the working electrode. Therefore, we are interested in controlling the potential drop across the interface between the surface of the working electrode and the solution (i.e., the interfacial potential). However, it is impossible to control or measure this interfacial potential without placing another electrode in the solution. Thus, two interfa...

Globally 30% deaths occur due to Cardio Vascular Diseases(CVD). ECG is one of the way to monitor this circulatory disease. Ag/Agcl Gel based ECG electrodes have their inherent problems, for prolonged continuous monitoring of ECG, connecting to a Cellular Mobile Phone, carried for early warnings. ECG electrodes with solid electrolyte connectable to mobile phones for Digital Signal Processing(DSP...

In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO(2). We use a dipole polarizable potential (DIPPIM: the dipole polarizable ion model) and optimize its parameters by fitting them to a series of density functional theory calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO(2)...

Quantum chemistry-based dipole polarizable and nonpolarizable force fields have been developed for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Molecular dynamics simulations of TATB crystals were performed for hydrostatic pressures up to 10 GPa at 300 K and for temperatures between 200 and 400 K at atmospheric pressure. The predicted heat of sublimation and room-temperature volumetric hydrosta...

The generalized effective-medium theory of induced polarization (GEMTIP) is a newly developed relaxation model that incorporates the petro-physical and structural characteristics of polarizable rocks in the grain/porous scale to model their complex resistivity/conductivity spectra. The inversion of the GEMTIP relaxation model parameter from spectral-induced polarization data is a challenging is...

This study examined two hypotheses: that speech understanding of cochlear implantees could be improved by removing electrodes that exhibit nontonotopic percepts from the speech processor map and that speech understanding could be improved by extending the range of high frequencies that are mapped to the electrodes. Electrodes producing nontonotopic percepts were identified using a multidimensio...