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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 ...

Ďuriška, Michal; Miháliková, Ivana; Friák, Martin
Ústav fyziky materiálů, 2024

Growth and Phosphorus Dynamics During Tolypothrix tenuis Cultivation – a Cyanobacterium of Biotechnological Potential
Mušálková, Petra
2024 - English
Here I investigated the course of biomass growth, phosphorus uptake and changes in intracellular phosphorus content in T. tenuis in a batch cultivation. Cultivation experiment was held in multiple bubble columns during a light regime (alternating light and dark periods 16 and 8h). Thanks to this experiment I was able to obtain a growth curve of T. tenuis. The decrease of phosphorus concentration in the medium was disproportionally faster\nthan biomass growth resulting in significant oscillations of phosphorus content in the biomass, which are typical characteristics for LPU. It was also observed, that after all phosphorus was removed from the medium, the algae growth continues over time, while obviously utilizing intracellular phosphorus reserves. These findings are valuable in course of using this cyanobacterium for efficient bioremediation of eutrophic water based on phosphorus removal by targeted algae cultivation. Available in a digital repository NRGL
Growth and Phosphorus Dynamics During Tolypothrix tenuis Cultivation – a Cyanobacterium of Biotechnological Potential

Here I investigated the course of biomass growth, phosphorus uptake and changes in intracellular phosphorus content in T. tenuis in a batch cultivation. Cultivation experiment was held in multiple ...

Mušálková, Petra
Ústav chemických procesů, 2024

Influence of Material Properties and Mixing Dynamics on Heat Transport in Granular Materials
Kokavcová, Anna
2024 - English
This study evaluates the effect of rotational speed on heat transfer and analyzes particle motion at different stirrer rotational frequencies to understand how primary and secondary flows affect heat transfer efficiency. It also examines the effect of Young’s modulus on heat transfer at different agitator\noperating speeds. Key simulation parameters and their influence 33 on heat transfer efficiency are detailed to improve the reproducibility and applicability of the results. Keywords: granular mixing; heat transfer; DEM Available in digital repository of the ASCR
Influence of Material Properties and Mixing Dynamics on Heat Transport in Granular Materials

This study evaluates the effect of rotational speed on heat transfer and analyzes particle motion at different stirrer rotational frequencies to understand how primary and secondary flows affect heat ...

Kokavcová, Anna
Ústav chemických procesů, 2024

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 ...

Deri, M.; Vespi, M.; Giannarelli, S.; Hromadová, Magdaléna
Ústav fyzikální chemie J. Heyrovského, 2024

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 ...

Koláčná, Lucie; Čubiňák, M.; Tobrman, T.; Ludvík, Jiří
Ústav fyzikální chemie J. Heyrovského, 2024

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 ...

Donkeng Dazie, Joel; Koláčná, Lucie; Urban, Jiří; Lamač, Martin; Ludvík, Jiří
Ústav fyzikální chemie J. Heyrovského, 2024

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 ...

Dostálová, L.; Sokolová, Romana; Schwarzová-Pecková, K.; Rýček, L.
Ústav fyzikální chemie J. Heyrovského, 2024

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 ...

Vaněčková, Eva; Sebechlebská, Táňa; Kolivoška, Viliam
Ústav fyzikální chemie J. Heyrovského, 2024

Galloping of insulated bundled overhead line - nonlinear numerical analysis in time domain
Macháček, Michael; Hračov, Stanislav
2024 - English
Our contribution focuses on a 3D numerical nonlinear analysis of galloping in a specific bundled overhead line with ice accretion. We studied the susceptibility to this self-excited oscillation, critical onset wind speeds, and global dynamic response of a very low-tensioned line with simulated icing observed on similar real conductors. Due to the highly nonlinear mechanical behavior of such a flexible cable, we employed the Newmark integration method combined with the iterative Newton-Raphson method. We analyzed two numerical models of the overhead line loaded by the wind: one assuming nonlinearity only in the wind load, while retaining the linearity of the mechanical system itself, and the other representing a fully nonlinear system including geometrical nonlinearity. Our analysis revealed that the determined critical wind speeds for the onset of galloping are in relatively close ranges for both models. However, numerical simulations with the fully nonlinear system indicated significantly lower amplitudes of limit cycle oscillations, especially at higher wind speeds, compared to the linear model of the line. This underscores the necessity of using fully nonlinear models during the design stage of such low-tensioned aerial conductors. Keywords: aerial bundled conductors; wind effects; galloping; limit cycle oscillation Available in digital repository of the ASCR
Galloping of insulated bundled overhead line - nonlinear numerical analysis in time domain

Our contribution focuses on a 3D numerical nonlinear analysis of galloping in a specific bundled overhead line with ice accretion. We studied the susceptibility to this self-excited oscillation, ...

Macháček, Michael; Hračov, Stanislav
Ústav teoretické a aplikované mechaniky, 2024

Palingenesis - the restoration of everything? (Matthew 19,28)
Dus, Jan A
2024 - Czech
In Matthew’s version of Jesus’ promise (Matthew 19:28–30), in contrast to Mark and Luke, there is no explicit mention of the present time, the restitution of all that the followers of Jesus left behind is thus pushed forward to the future, in which they will take over the reigns with the Son of Man. The promise features the rare term “palingenesis”, whose precise temporal and factual determination cannot be deduced from the sentence itself. While in Mt 19:28 palingenesis is, according to the prevailing interpretation, a synonym for the future restoration of the universe, in Tit 3:5 (the only other occurrence in the NT) the same word refers to the rebirth of some people that took place in the past (at baptism). Even non-biblical literature does not provide a clear precedent - palingenesis tends to be set both in the past and in the future, it concerns both the world and individuals or groups (Israel). – The syntax and punctuation of the Greek sentence show that both interpretations are equally possible: palingenesis can be related either (A) to the following verbal form “sitting (the Son of Man on the throne)”, i.e. to the future, or (B) to the preceding verbal form “following (disciples behind Jesus)”, i.e. into the past, in addition, there is a third, open option (C). In the 16th-century Greek, Latin, and Czech versions, all possibilities are represented: Erasmus punctuates the Vulgate differently (B), Beza first respects the Vulgate (A), but in his Annotations he considers the second solution (B), in the fourth and fifth editions he finally leaves the matter open (C), two Czech translations from the first half of the 16th century (Náměšť 1533, Melantrich 1556/57) hesitate in the dilemma between the Vulgate and Erasmus (C), most Brethren translations starting with Blahoslav (1564) deviate from the Vulgate (B), only the Six-Volume Kralice Bible from 1593/94 (“Kralická Šestidílka”) hesitates (C), in “Kralická Šestidílka” and in the Kralice New Testament from 1601 the Brethren pay equal attention to both interpretations in a rather extensive note, which, for its balance, is a nice proof of intellectual openness and tolerance. Like Beza, the Brethren add a new aspect to interpretation (B): palingenesis can mean the renewal of the whole world thanks to the Gospel and the first coming of the Messiah. – Considering the dynamic development in the 16th century, it is surprising that all ten tracked Czech translations from around the 20th century agree on only one variant (A). Option (B) seems to be in danger of unfair oblivion. Therefore, in conclusion, we allow ourselves to propose a new, somewhat looser translation or paraphrase of verse Mt 19:28 in the spirit of Kralice: “Amen, I say to you, it was you who followed me when I came to renew the world with the gospel, and when the Son of Man sits on the throne of his glory, it will be you again who will sit on twelve thrones and judge the twelve tribes of Israel.” V Matoušově verzi Ježíšova zaslíbení (Mt 19,28–30) oproti Markovi a Lukášovi chybí výslovná zmínka o přítomnosti: restituce všeho, co Ježíšovi následovníci opustili, se tak posouvá až do budoucnosti, ve které se chopí vlády spolu se Synem člověka. V zaslíbení figuruje raritní pojem „palingeneze“, jehož bližší časové a věcné určení nelze ze samotného souvětí odvodit. Zatímco v Mt 19,28 je palingeneze podle převažujícího výkladu synonymem pro budoucí obnovu veškerenstva, v Tt 3,5 (jediný další výskyt v NZ) odkazuje totéž slovo na znovuzrození některých lidí, ke kterému došlo v minulosti (při křtu). Ani nebiblická literatura nepřináší jednoznačný precedens – palingeneze bývá zasazována jak do minulosti, tak i do budoucnosti, týká se jak světa, tak i jednotlivců či skupin (Izraele). – Syntax a interpunkce řeckého souvětí ukazují, že oba výklady jsou rovnocenné: palingenezi lze vztáhnout buď (A) k následujícímu výrazu pro „usednutí (Syna člověka na trůn)“, tedy do budoucnosti, anebo (B) k předchozímu výrazu pro „následování (učedníků za Ježíšem)“, tedy do minulosti, kromě toho existuje (C) výklad otevřený. V řeckých, latinských a českých verzích ze 16. století jsou zastoupeny všechny možnosti: Erasmus interpunkčně opravuje Vulgátu (B), Beza nejprve respektuje Vulgátu (A), v anotacích však zvažuje druhé řešení (B), ve čtvrtém a pátém vydání nakonec nechává věc otevřenou (C), v dilematu mezi Vulgátou a Erasmem váhají i dva české překlady z první poloviny 16. stol. (náměšťský 1533, melantrišský 1556/57) (C), většina bratrských překladů počínaje Blahoslavem (1564) se odchyluje od Vulgáty (B), jen kralická Šestidílka (1593/94) váhá (C), v Šestidílce i v kralickém Novém zákoně z r. 1601 Bratří věnují oběma výkladům rovnocennou pozornost v poměrně rozsáhlé poznámce, která je pro svou vyváženost pěkným dokladem intelektuální otevřenosti a tolerance, podobně jako Beza připojují k výkladu (B) nový aspekt: palingeneze může znamenat obnovení celého světa díky evangeliu a prvnímu příchodu Mesiáše. – Vzhledem k dynamickému vývoji v 16. století je překvapivé, že všech deset sledovaných českých překladů z období kolem 20. století se shoduje jen na jedné variantě (A). Zdá se, že variantě (B) hrozí nespravedlivé zapomenutí. Proto si na závěr dovolujeme navrhnout nový, poněkud volnější překlad či parafrázi verše Mt 19,28 v kralickém duchu: „Amen, pravím vám, vy jste šli za mnou, když jsem přišel obnovit svět evangeliem, a až Syn člověka usedne na trůn své slávy, budete to zase vy, kdo usednete na dvanáct trůnů a budete soudit dvanáct kmenů Izraele.“ Keywords: palingenesis; Gospel of Matthew; Kralice Bible; Erasmus of Rotterdam; Theodore Beza; Vulgate; Czech Bible translations Available at various institutes of the ASCR
Palingenesis - the restoration of everything? (Matthew 19,28)

In Matthew’s version of Jesus’ promise (Matthew 19:28–30), in contrast to Mark and Luke, there is no explicit mention of the present time, the restitution of all that the followers of Jesus left ...

Dus, Jan A
Filosofický ústav, 2024

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