Mixtures of sulfoxides with molecular solvents possess interesting physicochemical properties and may have applications in chemical synthesis. Hereby we confirm rationalize the previously reported excellent miscibility diethyl sulfoxide (DESO) methanol (MeOH). By performing a comprehensive potential energy surface investigation identified global minimum for each system significant number local ...

We develop a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti_{1-x}Al_{x}N alloy as a model system, we calculate the isostructural phase diagram by finding the global minimum of the free energy corresponding to the true equilibrium state of the system. We demonstrate that...

At temperatures just above a miscibility gap, spatially small but large amplitude solute fluctuations or clusters are predicted. These clusters may be retained in the solution upon quenching to a lower temperature and may influence subsequent decomposition kinetics. A model has been developed which quantitatively predicts the shape of composition histograms as a function of temperature and comp...

A previously proposed version of thermodynamic perturbation theory, appropriate for singular pair interactions between particles, is applied to binary mixtures of hard spheres with non-additive diameters. The critical non-additivity DC required to drive fluid–fluid phase separation is determined as a function of the ratio !! 1 of the diameters of the two species. DC(!) is found to decrease with...

BACKGROUND Intramuscular injections of vitamin A decrease the risk of broncho-pulmonary dysplasia. Admixture of vitamin A with surfactant as a lipophilic vehicle might be a less invasive modality. AIM Test physical properties of surfactant + vitamin A. METHODS Miscibility and surface activity were tested in surfactant supplemented with retinyl-acetate, -palmitate, 13-cis-, or all-trans-reti...

The purpose of this study was to investigate in developing animals, the cardiovascular responses to severe hemorrhage at which compensatory mechanisms fail and when blood pressure remains decreased after blood loss. Two groups of conscious lambs (Group I: one to two weeks, N = 7; group II: six to seven weeks, N = 7) were studied. Mean arterial pressure, systolic and diastolic pressures, and hea...

The MgxZn(1-x)O alloy system may provide an optically tunable family of wide band gap materials that can be used in various UV luminescences, absorption, lighting, and display applications. A systematic investigation of the MgO-ZnO system using ab initio evolutionary simulations shows that MgxZn(1-x)O alloys exist in ordered ground-state structures at pressures above about 6.5 GPa. Detailed ent...

Future exploitation scheme of an oil reservoir in each cycle within its production life depends on the profitability of the current extraction scenario compared with predicted recoveries that acquire with applying other available methods. In fractured reservoirs appropriate time to pass from the gas injection process into chemical enhanced oil recovery (EOR) firmly depends on the oil extraction...