Mean spherical approximation (MSA) for electrolyte solution has been extended to investigate the role of partial solvent polarization densities around an ion in a completely asymmetric binary dipolar mixture. The differences in solvent diameters, dipole moments, and ionic size are incorporated systematically within the MSA framework in the present theory for the first time. In addition to the c...

The structure and dynamics of a ternary system composed of deuterium oxide (D2O), 3-methylpyridine (3MP), and sodium tetraphenylborate (NaBPh4) are investigated by means of small-angle neutron scattering (SANS) and neutron spin echo (NSE) techniques. In the SANS experiments, a structural phase transition is confirmed between a disordered-phase and an ordered-lamellar-phase upon variation of the...

Abstract Equilibrium mole fraction solubility of salicylic acid in nine aqueous-ethanolic mixtures, as well neat water and ethanol, was determined at seven temperatures from T = (293.15 to 323.15) K. Salicylic these mixtures adequately correlated with well-known correlation/prediction methods based on Jouyban-Acree model. Apparent thermodynamic quantities, i.e. Gibbs energy, enthalpy, entropy, ...

In previous work, one of us calculated the Solvation force of hard ellipsoid fluid with hard Gaussian overlap potential using hard needle wall interaction and non-linear equation proposed by Grimson- Rickyazen. In present work, using density functional theory and extended restricted orientation model, the solvation force of hard ellipsoid fluid in presence of more realistic rod- sphere and rod-...

The acidity constants (pKa) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (C-PCM) solvation model. The gasphaseenergies at the Density Functional Theory (DFT-MPW1PW91) and solvation energies atHartree Fock (HF) are combined to estimate the pKa values which are very close to the experimentalvalues where, and ...

Twelve years ago, various notions of preferential entailment have been introduced. The main reference is a paper by Kraus, Lehmann and Magidor (KLM), one of the main competitor being a more general version defined by Makinson (MAK). These two versions have already been compared, but it is time to revisit these comparisons. Here are our main results: (1) These two notions are equivalent, provide...

Computational chemistry has recently introduced the improved reaction field theory and now is capable of evaluating the bulk solvent effect quite accurately. It is time to expand this capability to mixed solvents, as it is often extremely useful through is still not well understood. For example, the determination of rates of complexations of divalent metal ions with a tridentate metal-ion indic...

We employ quantum mechanical/molecular mechanical umbrella sampling simulations to probe the free energy surfaces of a series of increasingly complex reaction models of RNA 2'-O-transesterification in aqueous solution under alkaline conditions. Such models are valuable for understanding the uncatalyzed processes underlying catalytic cleavage of the phosphodiester backbone of RNA, a reaction of ...