A theoretical study on the kinetics for ethanol reaction with formyl radical

C2H5OH is one of important renewable fuels. The mechanism for the C2H5OH + HCO reaction has been investigated by a potential energy surface calculation at the B3LYP/aug-cc-pVTZ (optimization) and CCSD(T)/cc-pVTZ (single-point) levels. Our results show that the HCO free radical can abstract the H atoms in the OH group giving CH3CH2O + CH2O or in the CH2 group giving CH3CHOH + CH2O. The rate constant results by TST calculations considering tunneling corrections show that the second pathway is dominate in all the calculation temperature range of 300-2000K.

Strength of Frame Elements of Energy Objects Under Atmospheric Impact

The paper considers the issues of strength of energy facilities’ load-bearing metal structures under the influence of acoustic waves produced by a lightning strike. The studies were carried out using finite element test models of cantilever beams of various designs. The beams are loaded with the total load of the beams’ own weight and the shock wave produced by a lightning strike from a distance of 1 m from the beams’ surface. Calculation results substantiate the necessity to consider the impact of thunder when calculating the structure of energy facilities made of sheet metal. It was revealed that deformations and loads in sheet metal structural elements at the time of a lightning strike from a distance of less than 1 m from the structure’s surface may exceed the acceptable values for the yield strength of structural steels. As a result of the work, recommendations were made on the location of the lightning rods and the need to reduce the operational loads during a thunderstorm.

Improvement of Spatial Autocorrelation, Kernel Estimation, and Modeling Methods by Spatial Standardization on Distance

In a point set in dimension superior to 1, the statistical distribution of the number of pairs of points as a function of distance between the points of the pair is not uniform. This distribution is not considered in a large number of classic methods based on spatially weighted means used in spatial analysis, such as spatial autocorrelation indices, kernel interpolation methods, or spatial modeling methods (autoregressive, or geographically weighted). It has a direct impact on the calculations and the results of indices and estimations, and by not taking into account this distribution of the distances, spatial analysis calculations can be biased. In this article, we introduce a "spatial standardization", which corrects and adjusts the calculations with respect to the distribution of point pairs distances. As an example, we apply this correction to the calculation of spatial autocorrelation indices (Moran and Geary indices) and to trend surface calculation (by spatial kernel interpolation) on the results of the 2017 French presidential election.

Theoretical Study of Reaction Between Nitrilimine and 1,4 Oxazine 2 Carboxylate by MP2 and DFT Methods

The regioselectivity of the reaction between phenyldiazen-1-ium-1-ylidene p-tolyl methanide and ethyl 4-benzoyl-4H-benzo [1,4]oxazine-2-carboxylate were studied by means of the DFT/B3LYP method coupled by the 6-31g(d) basis and MP2 in connection with 6-31G(d) and 6-31G+(d,p) basis set. The mechanism of this regioselectif reaction has performed by transition state optimization, evaluation of the potential energy surface, calculation of IRC and reactivity indices. Location and verification of minima and transition structures have been realized by using the Berny's algorithm. The process of formation of the two regioisomers is achieved through concerted and asynchronous mechanism. The results are in good agreement with the experimental data.