Changes in the (31)P NMR chemical shift of tri-n-butylphosphine oxide have been measured as function of solvent composition in a number of binary solvent mixtures. The data were analysed using a model that separates the contributions of specific H-bond interactions with the first solvation shell and the non-specific effects of the bulk solvent on the chemical shift. This allowed measurement of ...

This is the first comprehensive study on the kinetic modeling of adiabatic decomposition of ditert-butyl peroxide (DTBP) and its solvent mixtures. The adiabatic thermal decomposition of DTBP and its solvent mixtures was examined using an accelerating rate calorimeter under varying thermal inertia. The decomposition products were characterized using gas chromatography-total inorganic carbon anal...

Results on thermodiffusion of poly~ethylene oxide! and colloidal boehmite (g-AlOOH! rods in ethanol/water mixtures are presented. Data were obtained using thermal diffusion forced Rayleigh scattering. The sign of the Soret coefficient of the boehmite rods changes from positive to negative with increasing water content, i.e., at sufficiently high water content the colloidal particles move to hig...

The enthalpically favoured hydration of hydrophobic entities, termed hydrophobic hydration, impacts the phase behaviour of numerous amphiphiles in water. Here, we show experimental evidence that hydrophobic hydration is strongly determined by the mean energetics of the aqueous medium. We investigate the aggregation and collapse of an amphiphilic polymer, poly-N-isopropyl acrylamide (PNiPAM), in...

the complexation reaction between 1,13-bis(8-quinolyl)-1,4,7,10,13-pentaoxatridecane (kryptofix5) ligand with zn2+, ni2+, co2+, pb2+, mn2+ and cu2+ ions were studied conductometrically in different acetonitrile-nitromethane (an-nm) and acetonitrile-methanol (an-meoh) mixtures. the formation constants of the resulting 1:1 complexes were calculated from the computer fitting of the molar conductan...

Judicious choice of precipitation conditions can lead to self-sorting of equilibrating mixtures of aromatic aldehydes and substituted anilines into a handful of imine products. The selectivity of this process is caused by the solubility differences among possible imines in the EtOH-H(2)O solvent mixtures used in precipitation.

We investigated the performance of the recently developed SPC/L model for liquid water, as a pure liquid, in binary mixtures with DMSO, and as a solvent model in a peptide folding simulation. Additionally, in order to test the compatibility with the GROMOS biomolecular force field, free energies of hydration of a set of representative compounds were computed. The results are compared to those f...