In the present work, the solidification process was simulated in both macroscopic and microscopic scales. Two-dimensional heat transfer equation for conduction was applied for macroscopic modeling using enthalpy formulation and finite element method. In order to decrease execution time and/or memory capacity in finite analysis, skyline mathematical technique was adapted. The microenthalpy metho...

The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdow...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

Inclusion complexes of 2-[Arylidenamino]-1,3,4-thiadiazino[6,5b]indoles have been prepared with β-cyclodextrin so as to increase the solubility of these compounds in polar medium which may increase theirbioaccessibility. The formation of inclusion complexes is known from the study of changes in physical andspectral properties of the compounds. The stability of the inclusion complexes has been s...

Equilibrium compositions of solutions of biochemical species can be calculated by use of general equilibrium computer programs that minimize the Gibbs energy. The standard Gibbs energies of formation and standard enthalpies of formation of the species in a biochemical system can be calculated by Gaussian reduction of the augmented transpose of the stoichiometric number matrix for the system. Th...