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71.
Stephanie A. Grimmel Tiago Q. Teodoro Lucas Visscher 《International journal of quantum chemistry》2020,120(21):e26111
Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of extended chemical systems into the realm of high accuracy calculations. To improve its accuracy it is of interest to develop kinetic energy density functional approximations specifically for FDE applications. In the study reported here we focused on optimizing parameters of a generalized gradient approximation-like kinetic energy functional with the purpose of better describing electron excitation energies. We found that our optimized parametrizations, named excPBE and excPBE-3 (as these are derived from a Perdew-Burke-Ernzerhof-like parametrization), could not yield improvements over available functionals when applied on a test set of systems designed to probe solvatochromic shifts. Moreover, as several different functionals yielded very similar errors to the simple local-density approximation (LDA), it is questionable whether it is worthwhile to go beyond the LDA in this context. 相似文献
72.
de Farias Davi Marques de Faria Lucas Vinícius Lisboa Thalles Pedrosa Matos Maria Auxiliadora Costa Muñoz Rodrigo Alejandro Abarza Matos Renato Camargo 《Journal of Solid State Electrochemistry》2020,24(5):1165-1173
Journal of Solid State Electrochemistry - In this paper, we compare reduced graphene oxide (RGO) electrode with multi-walled carbon nanotubes (MWCNT) as modifiers for the sensitive detection of... 相似文献
73.
de Araújo Moisés A. Lucas Francisco W. S. Mascaro Lucia H. 《Journal of Solid State Electrochemistry》2020,24(2):389-399
Journal of Solid State Electrochemistry - The present work outlines a simple and novel approach to obtain nanostructured and heterostructured SnS/Sb2S3 thin films. This material showed enhanced... 相似文献
74.
Manoel Raimundo dos Santos Junior Elinia Castro Costa Caio Campos Ferreira Lucas Pinto Bernar Marcilene Paiva da Silva Andria de Andrade Mncio Marcelo Costa Santos Sílvio Alex Pereira da Mota Douglas Alberto Rocha de Castro Sergio Duvoisin Junior Luiz Eduardo Pizarro Borges Marilena Emmi Araújo Nlio Teixeira Machado 《Molecules (Basel, Switzerland)》2022,27(7)
In this work, the deoxygenation of organic liquid products (OLP) obtained through the thermal catalytic cracking of palm oil at 450 °C, 1.0 atmosphere, with 10% (wt.) Na2CO3 as a catalyst, in multistage countercurrent absorber columns using supercritical carbon dioxide (SC-CO2) as a solvent, with an Aspen-HYSYS process simulator, was systematically investigated. In a previous study, the thermodynamic data basis and EOS modeling necessary to simulate the deoxygenation of OLP was presented. This work addresses a new flowsheet, consisting of 03 absorber columns, 10 expansions valves, 10 flash drums, 08 heat exchanges, 01 pressure pump, and 02 make-ups of CO2, aiming to improve the deacidification of OLP. The simulation was performed at 333 K, 140 bar, and (S/F) = 17; 350 K, 140 bar, and (S/F) = 38; 333 K, 140 bar, and (S/F) = 25. The simulation shows that 81.49% of OLP could be recovered and that the concentrations of hydrocarbons in the extracts of absorber-01 and absorber-02 were 96.95 and 92.78% (wt.) on a solvent-free basis, while the bottom stream of absorber-03 was enriched in oxygenated compounds with concentrations of up to 32.66% (wt.) on a solvent-free basis, showing that the organic liquid products (OLP) were deacidified and SC-CO2 was able to deacidify the OLP and obtain fractions with lower olefin contents. The best deacidifying condition was obtained at 333 K, 140 bar, and (S/F) = 17. 相似文献
75.
Jorge Mejia Frans Tichelaar Christelle Saout Olivier Toussaint Bernard Masereel Zineb Mekhalif Stéphane Lucas Joseph Delhalle 《Journal of nanoparticle research》2011,13(2):655-667
Multi-walled carbon nanotubes (MWCNTs) were dispersed in water and in a Pluronic F108 solution by four different dispersion
methods (stirring, bath sonication, stirring followed by bath sonication, and sonication probe). The effect of the dispersion
methods were evaluated in terms of the particle size distribution, the agglomerates size, and the exfoliated fraction produced,
as well as in terms of the surface and bulk chemical composition. Energy dispersive X-ray, X-ray photoelectron spectroscopy,
and centrifugal liquid sedimentation techniques were used to characterize pristine MWCNTs and their dispersion. It is shown
that, irrespective of the dispersion methods used, the MWCNTs are strongly wrapped with the biocompatible surfactant Pluronic
F108, thereby modifying the external surface of the MWCNTs. Some shortening of MWCNTs and more wrapping are also observed
when sonication methods are used. These observations raise questions as to the validity of results obtained in toxicology
tests, in vitro and in vivo, were such methods of dispersion procedures are used. 相似文献
76.
Lucas Pizzuti Luciana A. Piovesan Alex F.C. Flores Frank H. Quina Claudio M.P. Pereira 《Ultrasonics sonochemistry》2009,16(6):728-731
An efficient and green synthesis of thiocarbamoyl-3,5-diaryl-4,5-dihydro-1H-pyrazoles via the condensation of chalcones with thiosemicarbazide in ethanol and KOH under ultrasound irradiation is reported. The products were isolated in good yields after short reaction times. 相似文献
77.
78.
Dr. Lucas L. Baldassari Prof. Dr. Diogo S. Lüdtke 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(34):8656-8667
Selenoesters are compounds of great synthetic relevance since they can be used in several types of chemical transformations and mainly due to their great capacity in the formation of acyl radicals. Therefore, the scientific community has been developing several methods for the synthesis of this class of molecules. This review will address the synthesis of these compounds from different starting materials, such as carboxylic acids derivatives (acid chlorides and anhydrides), aldehydes, selenoacetylenes and miscellaneous methods. 相似文献
79.
80.
Lucas P. Tendela Alejandro FedericoGuillermo H. Kaufmann 《Optics and Lasers in Engineering》2011,49(2):281-284
This paper presents an interferometric measurement of the out-of-plane deflections produced by a piezoelectric transducer, manufactured by thick-film deposition of a ceramic paste over an alumina substrate, when is subjected to a DC electric voltage. It is shown that a digital speckle pattern interferometer with an incorporated phase-shifting facility allows the measurement of nanometer displacements generated by the piezoelectric device. These measurements are used to evaluate the effective piezoelectric charge constant along the polarization direction (d33)eff that characterizes the thick-film transducer. 相似文献