Search results for "free"

Positron Annihilation Lifetime Spectroscopy Insight on Free Volume Conversion of Nanostructured MgAl2O4 Ceramics

2021

H.K. and A.I.P. are grateful for the support from the COST Action CA17126. H.K. was also supported by the Ministry of Education and Science of Ukraine (project for young researchers No. 0119U100435). In addition, I.K. and H.K. were also supported by the National Research Foundation of Ukraine via project 2020.02/0217, while the research of A.I.P. was funded by the Latvian research council via the Latvian National Research Program under the topic ?High-Energy Physics and Accelerator Technologies?, Agreement No: VPP-IZM-CERN-2020/1-0002. In addition, the research of A.I.P. has been supported by the Latvian-Ukrainian Grant LV-UA/2021/5. The Institute of Solid State Physics, University of Latvi…

Low complexity digital background calibration algorithm for the correction of timing mismatch in time-interleaved ADCs

2019

Abstract A low-complexity post-processing algorithm to estimate and compensate for timing skew error in a four-channel time-interleaved analog to digital converter (TIADC) is presented in this paper, together with its hardware implementation. The Lagrange interpolator is used as the reconstruction filter which alleviates online interpolator redesign by using a simplified representation of coefficients. Simulation results show that the proposed algorithm can suppress error tones for input signal frequency from 0 to 0.4 f s . The proposed structure has, at least, 41% reduction in the number of required multipliers. Implementation of the algorithm, for a four-channel 10-bit TIADC, show that, f…

The ensemble switch method and related approaches to obtain interfacial free energies between coexisting phases from simulations: a brief review

2015

The accurate estimation of the excess free energy due to an interface between coexisting phases of a model system by computer simulation often is a challenging task. We review here two methods, whi...

Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion

2021

Abstract The nitration reaction of benzonitrile with nitronium cation, NO2+, has been studied within the Molecular Electron Density Theory at the MN15-L/aug-cc-pVTZ level of theory. For this electrophilic aromatic substitution (EAS) reaction, three regioisomeric reaction paths have been studied. Quasi-RRHO approximation was applied to consider the vibrational contribution to entropy and correct the Gibbs free energy profile of the reaction in the solvent phase. Benzonitrile is less nucleophilically activated than benzene due to the presence of the electron-withdrawing CN group the meta position is the more favorable reaction path of this EAS reaction. The analysis of ELF and AIM demonstrate…

A quantum dynamics study of the benzopyran ring opening guided by laser pulses

2014

Abstract The ring-opening photoisomerization of benzopyran, which occurs via a photochemical route involving a conical intersection, has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method (MCTDH). We introduce a mechanistic strategy to control the conversion of benzopyran to merocyanine with laser pulses. We use a six-dimensional model developed in a previous work for the potential energy surfaces (PES) based on an extension of the vibronic-coupling Hamiltonian model (diabatization method by ansatz), which depends on the most active degrees of freedom. The main objective of these quantum dynamics simulations is to provide a set of str…

2020

The course of organic chemical reactions is efficiently modelled through the concepts of “electrophiles” and “nucleophiles” (meaning electron-seeking and nucleus-seeking reactive species). On the one hand, an advanced approach of the correlation of the nucleophilicity parameters N and electrophilicity E has been delivered from the linear free energy relationship log k (20 °C) = s(N + E). On the other hand, the general influence of the solvent mixtures, which are very often employed in preparative synthetic chemistry, has been poorly explored theoretically and experimentally, to date. Herein, we combined experimental and theoretical studies of the solvent influence on pyrrolidine nucleophili…

Cover Picture: Selective Synthesis of Partially Protected Nonsymmetric Biphenols by Reagent‐ and Metal‐Free Anodic Cross‐Coupling Reaction (Angew. Ch…

2016

Reagent- and Metal-Free Anodic C-C Cross-Coupling of Aniline Derivatives.

2017

The dehydrogenative cross-coupling of aniline derivatives to 2,2′-diaminobiaryls is reported. The oxidation is carried out electrochemically, which avoids the use of metals and reagents. A large variety of biphenyldiamines were thus prepared. The best results were obtained when glassy carbon was used as the anode material. The electrosynthetic reaction is easily performed in an undivided cell at slightly elevated temperature. In addition, common amine protecting groups based on carboxylic acids were employed that can be selectively removed under mild conditions after the cross-coupling, which provides quick and efficient access to important building blocks featuring free amine moieties.

Models and data analysis tools for the Solar Orbiter mission

2020

All authors: Rouillard, A. P.; Pinto, R. F.; Vourlidas, A.; De Groof, A.; Thompson, W. T.; Bemporad, A.; Dolei, S.; Indurain, M.; Buchlin, E.; Sasso, C.; Spadaro, D.; Dalmasse, K.; Hirzberger, J.; Zouganelis, I.; Strugarek, A.; Brun, A. S.; Alexandre, M.; Berghmans, D.; Raouafi, N. E.; Wiegelmann, T.; Pagano, P.; Arge, C. N.; Nieves-Chinchilla, T.; Lavarra, M.; Poirier, N.; Amari, T.; Aran, A.; Andretta, V.; Antonucci, E.; Anastasiadis, A.; Auchère, F.; Bellot Rubio, L.; Nicula, B.; Bonnin, X.; Bouchemit, M.; Budnik, E.; Caminade, S.; Cecconi, B.; Carlyle, J.; Cernuda, I.; Davila, J. M.; Etesi, L.; Espinosa Lara, F.; Fedorov, A.; Fineschi, S.; Fludra, A.; Génot, V.; Georgoulis, M. K.; Gilbe…

Extended two-body problem for rotating rigid bodies

2021

A new technique that utilizes surface integrals to find the force, torque and potential energy between two non-spherical, rigid bodies is presented. The method is relatively fast, and allows us to solve the full rigid two-body problem for pairs of spheroids and ellipsoids with 12 degrees of freedom. We demonstrate the method with two dimensionless test scenarios, one where tumbling motion develops, and one where the motion of the bodies resemble spinning tops. We also test the method on the asteroid binary (66391) 1999 KW4, where both components are modelled either as spheroids or ellipsoids. The two different shape models have negligible effects on the eccentricity and semi-major axis, but…