We calculate the standard state entropy, heat capacity, enthalpy, and Gibbs free energy for 13 radicals important for the combustion chemistry of biofuels. These thermochemical quantities are calculated from recently proposed methods for calculating partition functions of complex molecules by taking into account their multiple conformational structures and torsional anharmonicity. The radicals ...

The enthalpy of hydrolysis of the 3’-bond of several cyclic 3’,5’-nucleotides and of the 2’-bond of several cyclic 2’,3’nucleotides has been measured calorimetrically. In each case, the enthalpy was indicative of a high energy bond, although values for different compounds varied from -7.7 to 14.1 kcal mole-‘. The enthalpy of hydrolysis of the cyclic 3’,5’-nucleotides, but not that of the cyclic...

5.1 Abstract The change in the configurational enthalpy of metallic-glass-forming liquids induced by mechanical deformation and its effect on elastic softening is assessed. The acoustically measured shear modulus is found to decrease with increasing configurational enthalpy by a dependence similar to one obtained by softening via thermal annealing. This establishes that elastic softening is gov...

A three dimensional numerical simulation is performed in order to understand the transport of mass, momentum and heat during high energy materials processing applications using a hybrid lattice Boltzmann (LB) model. The underlying hydrodynamics is addressed through an evolution equation of a single-particle density distribution function following the conventional LB approach, whereas, the macro...

Differential scanning calorimetry was used to study the phase behavior of binary lipid bilayers consisting of phosphatidylcholine (PC) and phosphatidylethanolamine (PE) of varying acyl chain length. A two-state transition model was used to resolve the individual transition components, and the two-state transition enthalpy, the relative enthalpy, and the transition temperature of each component ...

The enthalpy and volume changes, deltaH and deltaV, associated with the 266 nm laser-induced photoionization reactions of aqueous ferrocyanide and iodide ions, to yield the hydrated electron, e(-)aq, and oxidized products were determined by temperature-dependent time-resolved photoacoustics. The photoionization quantum yield as function of temperature (9-30 degrees C) was determined by laser fl...

The use of correlation-gas chromatography to measure the vaporization enthalpy {∆l Hm(298.15 K)} of complex fuels is demonstrated using RP-1, JP-7, and JP-8, which are all rocket and jet fuels. Vaporization enthalpies of 308, 341, and 441 kJ/kg have been obtained assuming average compositions of C12H23.4, C12H25, and C11H21, respectively. The H/C ratio in these fuels has been measured by 1H NMR...

6-amino-1,2,4-triazolo[4,3-b][1,2,4,5]tetrazine (attz)is an explosive material, that has been synthesized from the reaction of 3,6-diaminotetrazine , with nitrous acid and then sodium azide. in the simplest terms, an explosive is defined as a substance, which on initiation by friction, impact, shock, spark, flame, heating, or any simple application of an energy pulse, undergoes a rapid chemical...

The changes in excess thermodynamic quantities upon the contact of two solutes immersed in a solvent are analyzed using the radial-symmetric and three-dimensional versions of the integral equation theory. A simple model mimicking a solute in water is employed. The solute-solute interaction energy is not included in the calculations. Under the isochoric condition, the solute contact always leads...