Search results for "Names"

Measurement of vibrational line profiles inH2–rare-gas mixtures: Determination of the speed dependence of the line shift

1994

High-resolution inverse Raman experiments for ${\mathrm{H}}_{2}$ diluted in Ar have revealed unusual Q-line profile features at various concentrations which have been interpreted in terms of speed-changing collisions. A more general approach including both speed- and phase-changing collisions has led to an alternative interpretation of these features. In order to further analyze the role of these various collisional mechanisms, new experiments have been performed. Pure ${\mathrm{H}}_{2}$ and ${\mathrm{H}}_{2}$ perturbed by Ne, Ar, and Xe have been investigated at various temperatures between 295 and 800 K.

Shifting of wrapped phase maps in the frequency domain using a rational number

2016

The number of phase wraps in an image can be either reduced, or completely eliminated, by transforming the image into the frequency domain using a Fourier transform, and then shifting the spectrum towards the origin. After this, the spectrum is transformed back to the spatial domain using the inverse Fourier transform and finally the phase is extracted using the arctangent function. However, it is a common concern that the spectrum can be shifted only by an integer number, meaning that the phase wrap reduction is often not optimal. In this paper we propose an algorithm than enables the spectrum to be frequency shifted by a rational number. The principle of the proposed method is confirmed b…

Chromatic compensation of broadband light diffraction: ABCD-matrix approach

2004

Compensation of chromatic dispersion for the optical implementation of mathematical transformations has proved to be an important tool in the design of new optical methods for full-color signal processing. A novel approach for designing dispersion-compensated, broadband optical transformers, both Fourier and Fresnel, based on the collimated Fresnel number is introduced. In a second stage, the above framework is fully exploited to achieve the optical implementation of the fractional Fourier transform (FRT) of any diffracting screen with broadband illumination. Moreover, we demonstrate that the amount of shift variance of the dispersion-compensated FRT can be tuned continuously from the spati…

Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects

2015

We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The theoretical predictions of kinetic isotope effects (KIEs) are in very good agreement with the experimental data, confirming a concerted asynchronous molecular mechanism. In addition, comparison of high level DFT theory with semiempirical AM1/d Hamiltonian has allowed checking the reliability of the later to be used in modeling very large molecular models containing phosphorus atoms.

Propan-2-ol dehydration on H-ZSM-5 and H-Y zeolite: a DFT study

2012

The catalytic dehydration of propan-2-ol over H-Y and H-ZMS-5 aluminated zeolite models, mimicking both internal cavities and external surfaces, was studied by DFT calculations to investigate the reaction mechanism. After the adsorption of propan-2-ol on the zeolite, the dehydration mechanism starts with alcohol protonation, occurring by one acidic –OH group of the zeolite fragment, followed by a concerted β-elimination to give propene. The catalytic activity is affected by the size of the zeolite cavity, which is larger in the H-Y than in the H-ZMS-5 zeolite. The adsorption energy of the reagent, as an example, decreases in the order: H-Y cavity ≃ H-ZMS-5 surface > H-ZMS-5 cavity, pointing…

Pd-catalyzed hydrodehalogenation of chlorinated olefins: Theoretical insights to the reaction mechanism

2012

Abstract Density functional theory calculations are applied to study energetics of trichloroethene (TCE) hydrodechlorination over pure Pd(1 1 1), chlorine-covered Pd(1 1 1), and Pd island supported by Au(1 1 1). Our results show that in all cases C Cl bond breakings take place more readily than C H bond formations and that TCE dechlorinates fully producing CCH precursors for the hydrogenations. The reaction pathway through radical-like species provides a possible explanation to the experimental product distributions that show a nominal amount of lesser chlorinated species in the presence of excess hydrogen. The surface chlorine resulted from the TCE decomposition weakens the binding of the …

From CO2 to dimethyl carbonate with dialkyldimethoxystannanes: the key role of monomeric species.

2011

International audience; The formation of dimethyl carbonate (DMC) from CO(2) and methanol with the dimer [n-Bu(2)Sn(OCH(3))(2)](2) was investigated by experimental kinetics in support of DFT calculations. Under the reaction conditions (357-423 K, 10-20 MPa), identical initial rates are observed with three different reacting mixtures, CO(2)/toluene, supercritical CO(2), and CO(2)/methanol, and are consistent with the formation of monomeric di-n-butyltin(iv) species. An intramolecular mechanism is, therefore, proposed with an Arrhenius activation energy amounting to 104 ± 10 kJ mol(-1) for DMC synthesis. DFT calculations on the [(CH(3))(2)Sn(OCH(3))(2)](2)/CO(2) system show that the exothermi…

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

Baltu filoloģija, 25 (2)

2017

Arabidopsis p24δ5 and p24δ9 facilitate Coat Protein I-dependent transport of the K/HDEL receptor ERD2 from the Golgi to the endoplasmic reticulum.

2014

The p24 proteins belong to a family of type I membrane proteins which cycle between the endoplasmic reticulum (ER) and Golgi via coat protein I (COPI) and COPII vesicles. Current nomenclature classifies them into four subfamilies, although plant p24 proteins belong to either the p24β or the p24δ subfamilies. Here, we show that Arabidopsis p24δ5/δ9 and HDEL ligands shift the steady-state distribution of the K/HDEL receptor ERD2 from the Golgi to the ER. We also show that p24δ5/δ9 interact directly with ERD2. This interaction requires the Golgi dynamics (GOLD) domain in p24δ5 and is much higher at acidic than at neutral pH, consistent with both proteins interacting at the cis-Golgi. In additi…