Resonant-pump polarizability response spectroscopy (RP-PORS) is based on an optical heterodyne detected transient grating (OHD-TG) method with an additional resonant pump pulse. In RP-PORS, the resonant pump pulse excites the solute-solvent system and the subsequent relaxation of the solute-solvent system is monitored by the OHD-TG spectroscopy. RP-PORS is shown to be an excellent experimental ...

Resonant-pump polarizability response spectroscopy (RP-PORS) is based on an optical heterodyne detected transient grating (OHD-TG) method with an additional resonant pump pulse. In RP-PORS, the resonant pump pulse excites the solute–solvent system and the subsequent relaxation of the solute–solvent system is monitored by the OHD-TG spectroscopy. RP-PORS is shown to be an excellent experimental ...

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

The mobility and solvation of lithium ions in electrolytes are crucial for the performance and safety of lithium ion batteries. It has been known that a single type of solvent cannot satisfy the requirements of both mobility and solvation simultaneously for electrolytes. Therefore, complex solvent mixtures have been used to optimize both properties. Here we present the effects of density on the...

Molecular dynamics simulations of electron and ion transfer reactions near a smooth surface are presented, analyzing the effect of the geometrical constraint of the surface and the interfacial electric field on the relevant solvation properties of both a monovalent negative ion and a neutral atom. The simulations show that, from the solvation point of view, ion adsorption is an uphill process d...

A comprehensive study of the solution and solvation of linear alcohols (propan-1-ol, butan-1-ol and pentan-1-ol) in ionic liquids (ILs) is presented. The effect of the alkyl chain size of both alcohols and ILs (1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [CnC1im][NTf2], ionic liquid series) on the thermodynamic properties of solution and solvation was used to obtain insight i...

Since biomolecules exist in aqueous and membrane environments, the accurate modeling of solvation, and hydrogen bonding interactions in particular, is essential for the exploration of structure and function in theoretical and computational studies. In this chapter, we focus on alternatives to explicit solvent models and discuss recent advances in generalized Born (GB) implicit solvent theories....

A new charge model, called Charge Model 4 (CM4), and a new continuum solvent model, called Solvation Model 6 (SM6), are presented. Using a database of aqueous solvation free energies for 273 neutrals, 112 ions, and 31 ion-water clusters, parameter sets for the mPW0 hybrid density functional of Adamo and Barone (Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675) were optimized for use with...

We present a Ginzburg-Landau theory of solvation of ions in polar binary mixtures. The solvation free energy arising from the ion-dipole interaction can strongly depend on the composition and the ion species. Most crucial in phase separation is then the difference in the solvation free energy between the two phases, which is the origin of the Galvani potential difference known in electrochemist...