No (12732)
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12732
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QUANTUM-COMPUTING STUDY OF THE ELECTRONIC STRUCTURE OF CRYSTALS: THE CASE STUDY OF SI
Ďuriška, Michal; Miháliková, Ivana; Friák, Martin
2024 - English
Quantum computing is newly emerging information-processing technology which is foreseen to be exponentially faster than classical supercomputers. Current quantum processors are nevertheless very limited in their availability and performance and many important software tools for them do not exist yet. Therefore, various systems are studied by simulating the run of quantum computers. Building upon our previous experience with quantum computing of small molecular systems (see I. Mihalikova et al., Molecules 27 (2022) 597, and I. Mihalikova et al., Nanomaterials 2022, 12, 243), we have recently focused on computing electronic structure of periodic crystalline materials. Being inspired by the work of Cerasoli et al. (Phys. Chem. Chem. Phys., 2020, 22, 21816), we have used hybrid variational quantum eigensolver (VQE) algorithm, which combined classical and quantum information processing. Employing tight-binding type of crystal description, we present our results for crystalline diamond-structure silicon. In particular, we focus on the states along the lowest occupied band within the electronic structure of Si and compare the results with values obtained by classical means. While we demonstrate an excellence agreement between classical and quantum-computed results in most of our calculations, we further critically check the sensitivity of our results with respect to computational set-up in our quantum-computing study. A few results were obtained also using quantum processors provided by the IBM.
Keywords:
computation; Quantum computing; crystals; tight-binding method; quantum-mechanical calculations
Available at various institutes of the ASCR
QUANTUM-COMPUTING STUDY OF THE ELECTRONIC STRUCTURE OF CRYSTALS: THE CASE STUDY OF SI
Quantum computing is newly emerging information-processing technology which is foreseen to be exponentially faster than classical supercomputers. Current quantum processors are nevertheless very ...
Electrochemical Properties of Pretomanid. New drug for Tuberculosis Treatment
Deri, M.; Vespi, M.; Giannarelli, S.; Hromadová, Magdaléna
2024 - English
The electrochemical behavior of Pretomanid (PA 824) has been investigated in acetonitrile by cyclic voltammetry at different scan rates and compared to dimetridazole reduction in order to elucidate its redox mechanism. Both compounds show similar reduction behavior in the aprotic solvent that involves one electron transfer to the nitro group. The reduction of Pretomanid is more difficult and the stability of its nitro anion radical is much lower compared to the dimetridazole molecule.
Keywords:
pretomanid; dimetridazole; cyclic voltammetry; reduction mechanism
Available on request at various institutes of the ASCR
Electrochemical Properties of Pretomanid. New drug for Tuberculosis Treatment
The electrochemical behavior of Pretomanid (PA 824) has been investigated in acetonitrile by cyclic voltammetry at different scan rates and compared to dimetridazole reduction in order to elucidate ...
Redox Properties of Pyrene-Cyclohexene Conjugates – Electrochemical Study
Koláčná, Lucie; Čubiňák, M.; Tobrman, T.; Ludvík, Jiří
2024 - English
The series of 16 compounds for "organic electronics" comprising the double-bond cyclohexene core extended by pyrene and/or other aromatics were electrochemically characterized by rotating disk voltammetry in N,N-dimethylformamide. Due to multiple substitutions, the resulting potential gap represents the sum of all substituent effects. Different combinations of substituents can be used to achieve the desired properties of cyclohexene-pyrene derivatives. The electrochemical data presented in this contribution facilitate further tuning of properties of these molecules and systems to achieve features required in material chemistry just by means of chemical modification.
Keywords:
pyrene; cyclohexene; conjugation
Available on request at various institutes of the ASCR
Redox Properties of Pyrene-Cyclohexene Conjugates – Electrochemical Study
The series of 16 compounds for "organic electronics" comprising the double-bond cyclohexene core extended by pyrene and/or other aromatics were electrochemically characterized by rotating disk ...
Electrochemical Valorization of Lignocellulosic Biomass Amination of Furfural and 5-Hydroxymethylfurfural
Donkeng Dazie, Joel; Koláčná, Lucie; Urban, Jiří; Lamač, Martin; Ludvík, Jiří
2024 - English
Furfural (FF) and 5-hydroxymethylfurfural (HMF) isolated from waste lignocellulosic biomass represent renewable sources. The present contribution deals with the transformation of FF and HMF into furfuryl amines which are important precursors namely for pharmaceutical synthesis. First, FF and HMF underwent condensation reactions with various amines which were electrochemically monitored to optimize the process. The resulting Schiff bases were identified by NMR and subsequently electrochemically reduced in basic media. The vicinal diamine (aminopinacol) was the main product besides the expected furfuryl amines. This reaction is a contribution to green synthesis because it was performed electrochemically, in water, and without any metallic catalysts.
Keywords:
furfural; 5-hydroxymethylfurfural; (di)amines
Available on request at various institutes of the ASCR
Electrochemical Valorization of Lignocellulosic Biomass Amination of Furfural and 5-Hydroxymethylfurfural
Furfural (FF) and 5-hydroxymethylfurfural (HMF) isolated from waste lignocellulosic biomass represent renewable sources. The present contribution deals with the transformation of FF and HMF into ...
Electrochemical Properties of Newly Synthesized Selaginpulvilins
Dostálová, L.; Sokolová, Romana; Schwarzová-Pecková, K.; Rýček, L.
2024 - English
The electrochemical properties of newly synthesized selaginpulvilin were investigated by cyclic voltammetry and UV-Vis spectroelectrochemistry. The subject of the study were two\nselaginpulvilins differing in the presence of a hydroxyl group in the media of 0.1 mol L-1 tetrabutylammonium hexafluorophosphate as supporting electrolyte in anhydrous acetonitrile. Both\ncompounds provided an oxidative signal in the positive region until +2.0 V.
Keywords:
oxidation; cyclic voltammetry; selaginpulvilins
Available on request at various institutes of the ASCR
Electrochemical Properties of Newly Synthesized Selaginpulvilins
The electrochemical properties of newly synthesized selaginpulvilin were investigated by cyclic voltammetry and UV-Vis spectroelectrochemistry. The subject of the study were two\nselaginpulvilins ...
3D-printed Electrodes with Nearly Ideal Charge Transfer Characteristics
Vaněčková, Eva; Sebechlebská, Táňa; Kolivoška, Viliam
2024 - English
3D printing is an outstanding manufacturing tool for prototyping customized designs at reduced time and costs, having found applications in fields such as medicine or the automotive industry. The development of printable electrically conductive composite materials brought a revolution to electrochemistry, with 3D-printed electrodes being intensively studied from the viewpoint of\nanalytical performance and stability. However, it is often reported that 3D-printed electrodes have poor charge transfer characteristics, typically due to limited exposure of the electrically conductive phase at the composite surface to the surrounding solution. In this work, we devise and apply simple electrochemical activation procedures that lead to a significant improvement of charge transfer characteristics of 3D printed electrodes.
Keywords:
three-dimensional printing; electrochemistry; electrodes
Available on request at various institutes of the ASCR
3D-printed Electrodes with Nearly Ideal Charge Transfer Characteristics
3D printing is an outstanding manufacturing tool for prototyping customized designs at reduced time and costs, having found applications in fields such as medicine or the automotive industry. The ...
Verification of the dynamic properties of a new model turbine wheel with free blades
Voronova, Evgeniya; Procházka, Pavel; Maturkanič, Dušan; Mekhalfia, Mohammed Lamine; Hodboď, Robert
2024 - English
The paper describes a new experimental model of turbine wheel with free blades. Verification tests were carried out using a Doppler laser vibrometer, with a focus on the equipment parameters under various conditions. The measurements were performed in the Laboratory of Rotational Laser Vibrometry originated at the Institute of Thermomechanics AS CR, v.v.i.
Keywords:
natural frequencies; vibration; blade; laser; turbine
Available at various institutes of the ASCR
Verification of the dynamic properties of a new model turbine wheel with free blades
The paper describes a new experimental model of turbine wheel with free blades. Verification tests were carried out using a Doppler laser vibrometer, with a focus on the equipment parameters under ...
Reaction Mechanisms of Psychoactive Compounds
Sokolová, Romana; Beneš, Marek; Jiroušková, Eliška; Degano, I.
2024 - English
The reaction mechanism of selected new psychoactive substances (NPS) 4-methylpentedrone and 2-(((4-ethyl-2,5-dimethoxyphenethyl)amino)methyl)phenol was investigated based on their\nelectrochemical and spectroelectrochemical properties. Both drugs were examined by means of cyclic voltammetry using diagnostic parameters for particular reaction schemes, UV/Vis, and IR\nspectroelectrochemistry. Since water participates in the redox mechanism of both studied compounds, the reaction mechanism was studied under a controlled amount of water in an\nacetonitrile environment.
Keywords:
oxidation; reduction; IR spectrochemistry
Available on request at various institutes of the ASCR
Reaction Mechanisms of Psychoactive Compounds
The reaction mechanism of selected new psychoactive substances (NPS) 4-methylpentedrone and 2-(((4-ethyl-2,5-dimethoxyphenethyl)amino)methyl)phenol was investigated based on their\nelectrochemical and ...
Spectroelectrochemical Devices for Monitoring of Intermediates and Products on Carbonbased Composite Electrodes
Vaněčková, Eva; Šikula, M.; Hrdlička, Vojtěch; Sebechlebská, Táňa; Kolivoška, Viliam
2024 - English
Spectroelectrochemistry (SEC), as an interdisciplinary field, provides us with more comprehensive information about electroactive molecules involved in charge transfer reactions. Commercially\navailable SEC cells most often have an incorporated platinum working electrode, which can limit the range of the usable potential window and, in addition, can complicate the analysis due to the\nabsorption phenomenon. In this work, we designed and manufactured two types of custom-made SEC cells employing optically transparent carbon-based working electrodes for UV-Vis monitoring of reactants and electrogenerated intermediates and products. The first SEC cell is entirely manufactured by 3D printing using fused deposition modeling (FDM) by combining optically transparent (PET) and electrically conductive (PLA-CB) filaments. The second SEC cell employs pencil graphite (PG) rods as the working electrode (PGE) and its body is manually assembled from quartz slides. The functionality of the FDM 3D printed SEC cell and manually assembled quartz SEC cell were verified by cyclic voltammetry with in situ UV-Vis spectroscopic absorption monitoring of ruthenium(III) acetylacetonate (Ru(ac)3) redox-active probe dissolved in an aqueous or non-aqueous deaerated solvent, respectively. Both presented cells enable complete redox reversible conversion and strictly oxygen-free conditions.
Keywords:
pencil graphite electrode; spectroelectrochemistry; 3D printed electrode
Available on request at various institutes of the ASCR
Spectroelectrochemical Devices for Monitoring of Intermediates and Products on Carbonbased Composite Electrodes
Spectroelectrochemistry (SEC), as an interdisciplinary field, provides us with more comprehensive information about electroactive molecules involved in charge transfer reactions. ...
PROPERTIES OF NANOCRYSTALLINE FE-NI PARTICLES PREPARED BY THERMAL REDUCTION OF OXALATE PRECURSORS
Švábenská, Eva; Roupcová, Pavla; Havlíček, Lubomír; Schneeweiss, Oldřich
2024 - English
Recent technological advancements require development of cost-effective and high-performance magnets \nwhich ideally do not contain rare earth metals or noble metals. The promising candidates are Fe-Ni-based \nalloys, in particular, the Fe50Ni50 L10 phase (tetrataenite), which has a great perspective for producing hard \nmagnetic materials. Our study explores a promising method for preparing nanoparticles of Fe-Ni alloy from an \niron-nickel oxalate precursor. The coprecipitation method was employed to prepare oxalate precursors, \nfollowed by controlled thermal decomposition in a reducing hydrogen atmosphere. The morphology and \nproperties of the resulting particles were analysed using scanning electron microscopy (SEM) coupled with \nenergy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Mössbauer spectroscopy (MS), and \nmagnetic measurements.\nThe SEM analysis revealed that the particles have approximately cube-shaped unit cell morphology with a\nsize in a range of 1 - 2 μm. Upon annealing, the samples contain multiple phases with varying Fe-Ni content.\nMagnetic measurements confirmed the formation of magnetically suitable Fe-Ni phases in the samples after \nannealing. Mössbauer spectroscopy emerged as a highly effective method for characterizing individual phases \nof the Fe-Ni system.
Keywords:
Magnetic materials; thermal decomposition; Mössbauer spectroscopy
Available at various institutes of the ASCR
PROPERTIES OF NANOCRYSTALLINE FE-NI PARTICLES PREPARED BY THERMAL REDUCTION OF OXALATE PRECURSORS
Recent technological advancements require development of cost-effective and high-performance magnets \nwhich ideally do not contain rare earth metals or noble metals. The promising candidates are ...
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