Search results for " Methods"

An Ab Initio Study on the Mechanism of the Atmospheric Reaction NH2+O3→H2NO+O2

2003

The atmospheric reaction NH 2 +0 3 →H 2 NO+O 2 has been investigated theoretically by using MP2, QCISD, QCISD(T), CCSD(T), CASSCF, and CASPT2 methods with various basis sets. At the MP2 level or theory, the hypersurface of the potential energy (HPES) shows a two step reaction mechanism. Therefore, the mechanism proceeds along two transition states (TS1 and TS2), seperated by an intermediate disignated as Int. However, when the single-reference higler correlated QCISD and the multiconfigurational CASSCF methodologies have been employed, the minimum structure Int and TS2 are not found on the HPES, which thus confirms a direct reaction mechanism. Single-reference high correlated and multiconfi…

Ab initio study on the mechanism of the HCO+O2→HO2+CO reaction

2003

Abstract The gas-phase reaction HCO+O 2 →CO+HO 2 has been investigated by means of ab initio calculations. The mechanism can proceed through either a direct hydrogen abstraction or addition of O 2 to the formyl radical. The energy barriers calculated at the QCISD(T)/6-311G(2df,2p) level of theory upon QCISD/6-311G(d,p) optimized structures are, respectively, of 2.98 kcal mol −1 for the direct abstraction and of 2.26 kcal mol −1 for the addition. Thus, the results obtained show that there is not a dominant pathway in the HCO+O 2 reaction under atmospheric conditions of temperature and pressure.

Kinetics of the formation reactions of trichloro- and tribromomethyl hypohalites and alcohols in the gas-phase: Theoretical study

2007

Abstract The CX3OY molecules (X = Cl, Br and Y = H, F, Cl, Br) can be formed in the atmosphere by the recombination CX3 + OY and CX3O + Y reactions. In the present study the results of a theoretical analysis of the kinetics and thermochemistry of this class of reactions are performed. The molecular properties of the reactants and products were derived from ab initio calculations. The high-pressure limiting rate constants for the recombination reactions were evaluated using a version of the statistical adiabatic channel model. The kinetic equations derived in this study allow a description of the kinetics of the reactions under investigation in the temperature range of 200–400 K.

Ab initiostudy of the mechanism of the atmospheric reaction: NO2+ O3→ NO3+ O2

2003

The atmospheric reaction NO2 + O3 --> NO3 + O2 (1) has been investigated theoretically by using the MP2, G2, G2Q, QCISD, QCISD(T), CCSD(T), CASSCF, and CASPT2 methods with various basis sets. The results show that the reaction pathway can be divided in two different parts at the MP2 level of theory. At this level, the mechanism proceeds along two transition states (TS1 and TS2) separated by an intermediate, designated as A. However, when the single-reference higher correlated QCISD methodology has been employed, the minimum A and the transition state TS2 are not found on the hypersurface of potential energy, which confirms a direct reaction mechanism. Single-reference high correlated and mu…

A particle method for a Lotka-Volterra system with nonlinear cross and self-diffusion

2008

Equilibrium real gas computations using Marquina's scheme

2003

Marquina's approximate Riemann solver for the compressible Euler equations for gas dynamics is generalized to an arbitrary equilibrium equation of state. Applications of this solver to some test problems in one and two space dimensions show the desired accuracy and robustness

Solving ultrasonic ray tracing in parts with multiple material layers through Root-Finding methods

2022

Ultrasonic testing has been used for material analysis and inspection since 1930's. Nevertheless, the applicability of ultrasonic waves to new complex cases is still growing, thanks to the availability of powerful electronics and software. However, the complication that slows down the deployment of ultrasonic inspection to geometric complex parts and structures arises from the wave refraction phenomenon. A clear understanding of the ultrasound wave propagation, impacted by refractions, is crucial to interpret the data obtained from the inspection of multi-layered/multi-medium test subjects as it is not always possible to assume that mechanical waves travel in straight lines. This work prese…

Genetic variants linked to myopic macular degeneration in persons with high myopia: CREAM Consortium.

2019

Purpose: To evaluate the roles of known myopia-associated genetic variants for development of myopic macular degeneration (MMD) in individuals with high myopia (HM), using case-control studies from the Consortium of Refractive Error and Myopia (CREAM). Methods: A candidate gene approach tested 50 myopia-associated loci for association with HM and MMD, using meta-analyses of case-control studies comprising subjects of European and Asian ancestry aged 30 to 80 years from 10 studies. Fifty loci with the strongest associations with myopia were chosen from a previous published GWAS study. Highly myopic (spherical equivalent [SE] ≤ -5.0 diopters [D]) cases with MMD (N = 348), and two sets of cont…

Dentin tubule orientation determines odontoblastic differentiation in vitro: A morphological study.

2019

Odontoblasts are post-mitotic cells responsible for maintenance of the dentin, and are therefore important for dental health. In some cases, irreversible pulpitis leads to necrosis and consequently death of odontoblasts. Regenerative endodontics (RE) uses the concept of tissue engineering to restore the root canals to a healthy state, allowing for continued development of the root and surrounding tissue. Human dental pulp stem cells (hDPSCs) have been successfully used in RE to restore odontoblast function. Surface microgeometry is one of the most important factors involved in the induction of differentiation of hDPSCs into odontoblast-like cells. Although different authors have demonstrate…

An automatic filtering algorithm for SURF-based registration of remote sensing images

2017

International audience; The registration of remote sensing images has been often a necessary step for further analyses of images taken at different times, different viewing geometry or with different sensors. For this task there exists many approaches. This paper focuses on the feature-based category of image registration methods. Particularly, we propose an improvement of the SURF algorithm on the point matching step. Indeed, in order to achieve a correct registration, a good matching of feature point is required. However The presence of outliers lead to a fail in the registration. Therefore, in this paper, we introduce an efficient method devoted to the detection and removal of such outli…