We have successfully applied the transition path sampling method to the deterministic dynamics of a manybody system with long-ranged interactions. The process we investigate, dissociation of a model Na+Clion pair in water, involves a wide range of transition pathways in which collective solvent motions play an important role. Transition states along these pathways encompass a broad distribution...

The ion-pair association constant values, related to the reaction +  were determined by means of the NMR spectroscopy. The values of the thermodynamic functions of the ion pairing process were calculated on the basis of the NMR results. In addition, the association entropy was found to be dependent on the temperature. Comparing the experimental data and the Fuoss theory it is found that  ion-pa...

INTRODUCTION Mobile-phase ion chromatography (MPIC) is a technique that combines ion-pair chromatography with suppressed conductivity detection. Ion-pair chromatography is commonly used in combination with UV detection, in which case it is referred to as reversedphase ion-pair chromatography (RPIPC). MPIC has the advantage of using conductivity detection, which serves as a universal detection m...

The first acidity scale to be established in a pure solvent other than water was the result of the pioneering work of Conant, Wheland, and McEwen in ether or ben~ene .~ During the past 20 years an ion-pair acidity scale covering an "effective pKa rangefrom about 15 to 40 has been developed in cyclohexylamine (CHA),6 and similar studies in other low-dielectric-constant solvents including 1,2-dim...

The stability of aqueous protein solutions is strongly affected by multivalent ions, which induce ion-ion correlations beyond the scope of classical mean-field theory. Using all-atom molecular dynamics (MD) and coarse grained Monte Carlo (MC) simulations, we investigate the interaction between a pair of protein molecules in 3:1 electrolyte solution. In agreement with available experimental find...

Complex formation and intermolecular excited-state proton transfer (ESPT) between a dihydroxy-1,8-naphthalimide photoacid and organic bases are investigated in polar aprotic solvents. First, quantum chemical calculations are used to explore the acid-base and spectroscopic properties and to identify energetically favorable complexes. The two hydroxyl groups of the photoacid enable stepwise forma...

If two good solvents become poor for a polymer when mixed, the solvent pair is called a cononsolvent pair. The sharp reentrant coil-to-globule-to-coil transition of a poly(N-isopropylacrylamide) chain observed in the mixed solvent of water and methanol is shown to be caused by the competitive hydrogen bonding by water and methanol molecules onto the polymer chain. On the basis of a new statisti...