Molecular dynamics (MD) simulations of mixtures of the room temperature ionic liquids (ILs) 1-butyl-4-methyl imidazolium [BMIM]/dicyanoamide [DCA] and [BMIM][NO3(-)] with HNO3 have been performed utilizing the polarizable, quantum chemistry based APPLE&P(®) potential. Experimentally it has been observed that [BMIM][DCA] exhibits hypergolic behavior when mixed with HNO3 while [BMIM][NO3(-)] does...

High temperature steam gasification/reforming of biomass-methane mixtures was carried out in an indirectly heated entrained flow reactor to analyze the feasibility of controlling the output composition of the major synthesis gas products: H(2), CO, CO(2), CH(4). A 2(3) factorial experimental design was carried out and compared to thermodynamic equilibrium predictions. Experiments demonstrated t...

We demonstrate that icosahedral Al-Pd-Mn quasicrystals can have nonicosahedrally ordered thermodynamic equilibrium overlayers. The formation of orthorhombic or decagonal equilibrium surface structures is determined by the phase equilibrium of the ternary alloy at given composition and temperature as well as by the surface acting as nucleation site. Nonequilibrium steady-state orthorhombic and h...

The equilibrium composition of a mixture of reacting molecules is essential to many physical and chemical systems. The computation of chemical equilibrium is generally thought to be challenging, and, as such, only simple ideal cases are introduced in textbooks. We show that the computation of chemical equilibrium in closed systems can in general be formulated as a convex optimization problem, l...

The stable isotopic composition of soil (13)CO(2) flux is important for monitoring soil biological and physical processes. While several methods exist to measure the isotopic composition of soil flux, we do not know how effective each method is at achieving this goal. To provide clear evidence of the accuracy of current measurement techniques we created a column filled with quartz sand through ...

A 1H NMR study of histidine hydrochloride dissolved in water/dimethyl sulfoxide mixtures gives evidence that dimethyl sulfoxide is able to induce a proton transfer from the imidazolinium nitrogens (mainly N3) to the carboxylate group when its mole fraction becomes greater than 42%. The new tautomeric equilibrium AH2++- in equilibrium AH2+ is quantitatively studied as a function of the solvent c...

This work compares the composition at different temperatures of gaseous phase of bergamot essential oil at equilibrium with the liquid phase. A new GC-MS methodology to determine quantitatively the volatile aroma compounds was developed. The adopted methodology involved the direct injection of headspace gas into injection port of GC-MS system and of known amounts of the corresponding authentic ...

Chemical kinetics plays an important role in controlling the atmospheric composition of all planetary atmospheres, including those of extrasolar planets. For the hottest exoplanets, the composition can closely follow thermochemical-equilibrium predictions, at least in the visible and infrared photosphere at dayside (eclipse) conditions. However, for atmospheric temperatures approximately <2000K...