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Modeling the Kinetics of Bimolecular Reactions

“…The µOMT transmission factors are less computationally intensive, and it has been shown by an extensive comparison with accurate quantum chemical thermal rate constant calculations for atom-diatom reactions 526 that they are accurate enough for almost all practical work, although a recent study 525 showed that sometimes the full least-action method is more accurate. Recently, it has been possible to extend these tests of the µOMT tunneling approximation to reactions of larger molecules by comparing to calculations 52,527,528 that provide numerically converged quantum dynamical rate constants for a given potential energy surface. The µOMT results are in excellent agreement with the quantum ones for H + CH 4 f H 2 + CH 3 , which has a skew angle of β ) 47 deg and is dominated by small-curvature tunneling, 529,530 and in good agreement for O + CH 4 , which has β ) 20 deg and for which tunneling is better taken into account by the large-curvature approximation.…”

Dyonic black hole and holography

“…In [13], the authors first considered the cosmological constant as a dynamical variable of the system. Later it was suggested in [14,15,16,17,18,19] that Λ can be treated as a thermodynamic variable of the system. In fact, in presence of 2 For thermodynamics of dyonic-dilaton black hole look at [12].…”

Statistical Analysis of the Influence of Some Trace Elements on Chunky Graphite Formation in Heavy Section Nodular Iron Castings

“…The effect of cerium in increasing the amount of CHG when added at low and intermediate levels agrees with reports on heavy section castings. The present work suggests that, at higher level, cerium becomes beneficial, and this could possibly be related to the fact that it increases eutectic undercooling, [16] thus favoring spheroidal growth.…”

“…[4,14] The interplay between these metallic trace elements and rare earth additions through spheroidization and inoculation treatments was demonstrated. [4,15] The effect of Ce, [16] Sb, [16,17] Bi, and Sb [18] was more particularly studied, and these elements were found to significantly affect this defect.…”