The thermodynamic properties of fluid mixtures play a crucial role in designing physically meaningful models and robust algorithms for simulating multi-component multi-phase flow subsurface, which is needed many subsurface applications. In this context, the equation-of-state-based flash calculation used to predict equilibrium each phase given mixture going through splitting component, often bot...

Reaction of diazodiketoesters 17 and 28 with methyl glyoxylate in the presence of catalytic rhodium(II) acetate generates predominantly the 6,8-dioxabicyclo[3.2.1]octanes 29 and 30, respectively. Acid-catalysed rearrangement of the corresponding alcohol 31 favours, at equilibrium, the 2,8-dioxabicyclo[3.2.1]octane skeleton 33 of the squalestatins-zaragozic acids. Force field calculations on the...

A computer code has been developed that uses an implicit nitedi erence technique to solve nonsimilar, axisymmetric boundary layer equations for both laminar and turbulent ow. The code can treat ideal gases, air in chemical equilibrium, and carbon tetra uoride (CF4), which is a useful test gas for hypersonic blunt-body simulations. This is the only known boundary layer code that can treat CF4. C...

In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphoru...

We compare the performance of extremal optimization (EO), flathistogram and equal-hit algorithms for finding spin-glass ground states. The first-passage-times to a ground state are computed. At optimal parameter of τ = 1.15, EO outperforms other methods for small system sizes, but equal-hit algorithm is competitive to EO, particularly for large systems. Flat-histogram and equal-hit algorithms o...