Specific ion effects are ubiquitous in biological and colloidal systems. The addition of electrolytes to ionic surfactant solutions has pronounced effects on micellar properties, such as critical micelle concentration (cmc), micellar size, and shape. Ions play an important role in colloid stability and aggregation behavior of ionic surfactant solutions. Despite extensive experimental data, ther...

A first-principles molecular dynamics (MD) scheme is presented on the basis of the density-functional (DF) theory with use of the the quantal hyper-netted chain (QHNC) approximation. The DF theory brings about exact expressions for the ion-electron and ion-ion radial distribution functions (RDF’s) of an electron-ion mixture as a model of a simple liquid metal. These exact expressions prove that...

in this article, theoretical studies on the selective complexation of the halide ions (f¯, cl¯ and br¯) and ion pairs (na+f¯, na+cl¯ and na+br¯) with the cyclic nano-hexapeptide (cp) composed of l-proline have been performed in the gas phase. in order to calculate the dispersion interaction energies of the cp and ions, dft-d3 calculations at the m05-2x-d3/6-31g(d) level was employed. based on t...

An analysis of selected fission fragment angular distributions from helium-ion induced fission is made using an exact theoretical expression. Theoretical anisotropies obtained with the transition state model are compared with their corresponding values deduced from the statistical scission model. The nuclear moment of inertia extracted from the model calculations are compared with their est...

an analysis of selected fission fragment angular distributions from helium-ion induced fission is made using an exact theoretical expression. theoretical anisotropies obtained with the transition state model are compared with their corresponding values deduced from the statistical scission model. the nuclear moment of inertia extracted from the model calculations are compared with their estimat...

Density functional theory is applied to ion-induced nucleation of polarizable multipolar molecules. The asymmetric nature of the ion–molecule interaction is shown to cause the sign preference in ion-induced nucleation. When the ion–molecule interaction is weak, the observed sign preference is consistent with that of the bare ion–molecule interaction potential and decreases with increasing super...

We show that the interaction of trivalent electrolytes with biological nanopores occurs via ion-specific adsorption yielding differential modulation ion conduction and selectivity inversion.