Mathematical model of stacked one-sided arrangement of the burners

Paper is aimed at computer simulation of the turbulent methane-air combustion in upgraded U-shaped boiler unit. To reduce the temperature in the flame and hence NOx release every burner output was reduced, but the number of the burners was increased. The subject of studying: complex of characteristics with space-time fields in the upgraded steam boiler E-370 with natural circulation. The flare structure, temperature and concentrations were determined computationally

Conformational Dependence Of The First Molecular Hyperpolarizability In The Computational Design Of Nonlinear Optical Materials For Optical Switching

In certain cases for conjugated molecules, which can often be found in several conformations close in energy, hyperpolarizabilities of the rotamers differ by less than 20%, which is comparable to uncertainty in experimental data and this makes it possible to consider only one representative conformation in the process of computational design. © 2008

Insight into the structures of [M(C5H4I)(CO)3] and [M 2(C12H8)(CO)6] (M = Mn and Re) containing strong I⋯O and π(CO)–π(CO) inter­actions

The compounds tricarbonyl(η5-1-iodo­cyclo­penta­dienyl)­man­gan­ese(I), [Mn(C5H4I)(CO)3], (I), and tricarbonyl(η5-1-iodo­cyclo­penta­dienyl)rhenium(I), [Re(C5H4I)(CO)3], (III), are isostructural and isomorphous. The compounds [μ-1,2(η5)-acetyl­enedicyclo­penta­dienyl]bis­[tricarbonyl­manganese(I)] or bis­(cymantrenyl)acetyl­ene, [Mn2(C12H8)(CO)6], (II), and [μ-1,2(η5)-acetyl­enedicyclo­penta­dienyl]bis­[tri­carbonyl­rhenium(I)], [Re2(C12H8)(CO)6], (IV), are isostructural and isomorphous, and their mol­ecules display inversion symmetry about the mid-point of the ligand C C bond, with the (CO)3 M(C5H4) (M = Mn and Re) moieties adopting a transoid conformation. The mol­ecules in all four compounds form zigzag chains due to the formation of strong attractive I⋯O [in (I) and (III)] or π(CO)–π(CO) [in (I) and (IV)] inter­actions along the crystallographic b axis. The zigzag chains are bound to each other by weak inter­molecular C—H⋯O hydrogen bonds for (I) and (III), while for (II) and (IV) the chains are bound to each other by a combination of weak C—H⋯O hydrogen bonds and π(Csp 2)–π(Csp 2) stacking inter­actions between pairs of mol­ecules. The π(CO)–π(CO) contacts in (II) and (IV) between carbonyl groups of neighboring mol­ecules, forming pairwise inter­actions in a sheared anti­parallel dimer motif, are encountered in only 35% of all carbonyl inter­actions for transition metal–carbonyl compounds

6-Methylpyridin-2-amine

In the title molecule, C6H8N2, the endocyclic angles are in the range 118.43 (9)–122.65 (10)°. The molecular skeleton is planar (r.m.s. deviation = 0.007 Å). One of the two amino H atoms is involved in an N—H...N hydrogen bond, forming an inversion dimer, while the other amino H atom participates in N—H...π interactions between the dimers, forming layers parallel to (100)