Miracle-dz/UniFAR-FTUs huggingface dataset:
Synthese von neuen (Phenylalkyl)aminen zur Untersuchung von Struktur- Aktivitätsbeziehungen. Mitteilung 2 4-Thio-substituierte [2-(2,5-Dimethoxyphenyl)ethyl]amine (=2,5-Dimethoxybenzolethanamine)

Synthesis of Novel (Phenylalkyl)amines for the Investigation of Structure–Activity Relationships. Part 21). 4-Thio-Substituted [2-(2,5-Dimethoxyphenyl)ethyl]amines (=2,5-Dimethoxybenzeneethanamines) The 4-substituted [2-(2,5-dimethoxyphenyl)ethyl]amines (=2,5-dimethoxybenzeneethanamines) and its α-methyl analogs are known to act as potent 5-HT2A/C ligands, which have, depending on their 4-substituent, agonistic or antagonistic character. Generally, compounds with a small lipophilic substituent typically are agonists and those with a larger lipophilic substituent predominantly antagonists or at least partial agonists. Since little is known about the transition and more information is needed about the structural requirements of the 4-substituent to control the functional activity, 12 novel 4-thio-substituted [2-(2,5-dimethoxyphenyl)ethyl]amines were synthesized and spectroscopically characterized. Thus 2,5-dimethoxybenzenethiol (7) was converted to the thioether derivatives 8a–l with several alkyl, fluoroalkyl, alkenyl, and benzyl halides. Subsequent Vilsmeier-formylation afforded the benzaldehydes 9a–l, condensation with MeNO2 the nitroethenyl derivatives 10a–l, and reduction with AlH3 the desired (2-phenylethyl)amines 11a–l.
Characterization and Evaluation of Catalytic Dechlorination Activity of Pd/Fe Bimetallic Nanoparticles

Two kinds of Pd/Fe nanoparticles (NPs) (k-Pd/Fe NPs and p-Pd/Fe NPs) were prepared by using an aqueous solution of potassium hexachloropalladate and an ethanol solution of palladium acetate as palladization solution, respectively, through the chemical precipitation method, followed by drying in an oven under vacuum, and characterized systematically in terms of morphology (SEM), Pd loading (EDS), surface composition (XRF), specific surface area (BET), particle size (TEM), and crystal structure (XRD). Batch experiments were conducted to evaluate the catalytic dechlorination activity of the prepared Pd/Fe NPs. Evidence observed suggests that the activities of various kinds of particles used for dechlorination of chlorinated methanes including carbon tetrachloride (CT), chloroform (CF), and dichloromethane (DCM) followed the order p-Pd/Fe NPs > Fe NPs > k-Pd/Fe NPs > Micro-Fe (commercial microscale iron powder). This order was found to be dependent on the size, surface area, degree of Pd dispersion, and purit.
Separation and Recovery of Valuable Metals from Nickel Slags Disposed in Landfills

With the increased requests for more sustainable extraction processes feedstocks with low metal content are becoming more attractive. In this research, an additional refining step is investigated in order to recover valuable metals from slag generated during nickel extraction process, particularly copper, nickel, and cobalt. Slag was settled at the different temperatures for various times in conditions that simulated the industrial environment. The chemical composition and morphology of newly formed matte and slag were determined. Kinetic parameters of matte formation, valuable metal recovery rates and partition coefficients were deduced. Metals separation and settling rate was found to be strongly dependent on temperature. The highest recovery rates were found to occur at 1598 K (1325°C) for two hour settling while the most economical combination of parameters was found when settling at 1573 K (1300°C) for one hour. Silica additions generated higher partition coefficients for copper and nickel than the addition of lime. It is concluded that an additional refining step involving SiO2 and CaO fluxes is an economical way to recover more than 60% of valuable metals from slag that is disposed in landfills.
MoS 2 Field-Effect Transistors With Lead Zirconate-Titanate Ferroelectric Gating

We report back gate field-effect transistors (FETs) with few-layered MoS2 nanosheet controlled by lead-zirconate-titanate (PZT) ferroelectric gating. The MoS2 transistors with PZT gating (MoS2-PZT FETs) exhibit reproducible hysteresis and nonvolatile memory behaviors with high stability, which can be attributed to the polarization screening from interface adsorbates and charge dynamic trapping/detrapping into the interface defect states. The ON/OFF states ratios and memory windows have little change with the channel scaling from 2 $\mu \text{m}$ to 200 nm, revealing the channel scaling has not obvious influence on MoS2-PZT FET properties, which suggests MoS2-PZT FET a promising candidate for future non-volatile memory applications.
Salivary Analysis of Drugs—Potential and Difficulties

Abstract Saliva is an excellent analytical matrix for the detection of illicit drug residues such as tetrahydrocannabinol and amphetamine. Analysis of drugs in saliva offers significant advantages compared to blood or urine. These include ease of sample collection, reduced sample processing and greater accessibility for collection. However to fully exploit its potential knowledge of the physiology and of saliva, salivary drug metabolism, optimal collection strategies, rapid, sensitive and specific assays and possible interferences is required. The method selected for sample collection can also have a significant impact on the validity of the testing method. This review critically analyses these factors, the current approaches used and potential future developments in salivary drug analysis.
Defect structure of Fe1-xO

Abstract Short-range and long-range ordering of defects in Wustite (Fe1-xO), quenched from its stability field, have been studied using electron diffraction and high-resolution imaging in transmission electron microscopy. Defect clusters are observed, each containing more than seven net iron vacancies. Irregular ordering of these clusters in a pseudo-cubic superstructure (so-called P’ phase) generates diffuse diffraction maxima corresponding to an incommensurate superperiod 2.6–2.7 times the parameter a of rocksalt-structure FeO reference lattice. Commensurate ordering (P” phase) replaces the diffuse maxima with discrete superlattice reflections at (5a) −1 and generates a zig-zag arrangement of clusters. An analysis of superlattice reflection intensities and projected cluster images suggests 12:4 planar clusters (comprising four corner-sharing 4:1 complexes) arranged in a monoclinic supercell with C2 symmetry.
The persistent luminescence and up conversion photostimulated luminescence properties of nondoped Mg2SnO4 material

The nondoped Mg2SnO4 material with inverse spinel structure was synthesized by solid state reaction. This phosphor showed a broad green emission band covering 470–550 nm under 291 nm excitation, which was due to the recombination of F centers with holes. Stimulated by 980 nm infrared laser, the green photostimulated luminescence was first observed in a nondoped oxide. After ultraviolet irradiation, the green persistent luminescence of Mg2SnO4 could be seen in darkness for about 5 h. The decay curves revealed that the long persistent luminescence was governed by tunneling mechanism and it proved the presence of different trap clusters in Mg2SnO4. These trap clusters (such as [SnMg••–Oi″], [SnMg••–2e′], and [SnMg••–e″]) induced the trap levels with different depths in band gap and corresponded to the three components (at 110, 168, and 213 °C) of the thermoluminescence glow curve of Mg2SnO4. These trap levels with different depths were proved to be not independent. It revealed that the shallow traps (110 °C).
Mucoadhesive gel containing immunotherapeutic nanoparticulate satranidazole for treatment of periodontitis: development and its clinical implications

The aim of this study was to alleviate shortcomings in periodontal treatment by utilizing a mucoadhesive gel containing immunotherapeutic ganglioside coated polymeric nanoparticles (G-PNP) bearing satranidazole (SZ). Nanoprecipitation was used to fabricate SZ loaded G-PNP. In our previous deliberations aqueous dispersibility of conventional SZ had raised dose consistency issues. Usage of G-PNP allayed those fears as DSC and XRD data showed that SZ was rendered amorphous (more water dispersible than crystalline SZ) when captured in a polymeric matrix of nanoparticles. G-PNP were added to sodium carboxy methyl cellulose (SCMC 30 NP) gels and compared against SCMC 30 (gel containing conventional SZ) for texture, mucoadhesion, drug release and inhibitory susceptibility of Aggregatibacter actinomycetomicans. Subsequently a 21 day single blind clinical trial comparing the efficacy of SCMC 30 NP and SCMC 30 was conducted. SCMC 30 NP showed a maximum mucoadhesion force (43.27 ± 4.10 gf), low hardness (12.28 ± 0.17 N), moderate gel strength (8.53 ± 0.21 N) and elasticity (5.50 ± 0.03 mm). ‘Well’ diffusion data revealed qualitatively greater antibacterial activity of SCMC 30 NP. Dissolution studies demonstrated diffusion controlled release of SZ at concentrations above MIC. SCMC 30 NP caused a significant (P < 0.05) decrease in clinical markers of periodontitis, i.e. gingival index and pocket depth as compared to SCMC 30. Also reduction in the plaque index produced by SCMC 30 NP was highly significant (P < 0.01) as compared to SCMC 30 at the end of the 21st day of clinical study. Amelioration of disease was improved due to Th-2 biased immuno shifting mediated by G-PNPs, which increased secretion of anti-inflammatory cytokines like IL-4 and TGF-β from J774 macrophages. Clinical benefits incurred along with ease of application calls for a scaled up investigation of SCMC 30 NP.
Topological wave insulators: a review

Originally discovered in condensed matter systems, topological insulators (TIs) have been ubiquitously extended to various fields of classical wave physics including photonics, phononics, acoustics, mechanics, and microwaves. In the bulk, like any other insulator, electronic TIs exhibit an excessively high resistance to the flow of mobile charges, prohibiting metallic conduction. On their surface, however, they support one-way conductive states with inherent protection against certain types of disorder and defects, defying the common physical wisdom of electronic transport in presence of impurities. When transposed to classical waves, TIs open a wealth of exciting engineering-oriented applications, such as robust routing, lasing, signal processing, switching, etc., with unprecedented robustness against various classes of defects. In this article, we first review the basic concept of topological order applied to classical waves, starting from the simple onedimensional example of the Su–Schrieffer–Heeger (SSH) model. We then move on to two-dimensional wave TIs, discussing classical wave analogues of Chern, quantum Hall, spin-Hall, Valley-Hall, and Floquet TIs. Finally, we review the most recent developments in the field, including Weyl and nodal semimetals, higherorder topological insulators, and self-induced non-linear topological states. Résumé. Découverte à l’origine en matière condensée, la notion d’isolant topologique (IT) a été étendue à divers domaines de la physique des ondes classiques, notamment la photonique, la phononique, l’acoustique, la mécanique et les micro-ondes. Dans leur volume, comme tout autre isolant, les IT électroniques présentent une résistance excessivement élevée à l’écoulement des charges, interdisant la conduction métallique. Sur leur surface, cependant, ils présentent des états conducteurs unidirectionnels avec une protection inhérente contre certains types de défauts, au-delà de ce que pouvait laisser présager la physique du transport électronique en présence d’impuretés. Transposés aux ondes classiques, les IT ouvrent une multitude d’applications passionnantes en ingénierie, comme le routage, les lasers, le traitement du signal, les commutations, etc. avec une robustesse sans précédent face à différentes classes de défauts. Dans cet article, nous passons d’abord en revue le concept de base des IT appliqué aux ondes classiques, à partir de l’exemple simple et monodimensionnel du modèle Su–Schrieffer–Heeger (SSH). Nous passons ensuite aux IT à ondes bidimensionnelles, en discutant des analogues pour les ondes classiques des IT de Chern, d’effet Hall quantique, de spin-Hall, de Valley-Hall, et de Floquet. Enfin, nous passons en revue les développements les plus récents dans le domaine, y compris les semi-métaux de Weyl et nodaux, les isolants topologiques d’ordre supérieur et les états topologiques non linéaires auto-induits. ∗Corresponding author. ISSN (electronic) : 1878-1535 https://comptes-rendus.academie-sciences.fr/physique/ 468 Farzad Zangeneh-Nejad et al.
Effect of Steam Explosion Pretreatment on the Specific Methane Yield of Miscanthus x giganteus

Summary A highly promising energy crop for biogas production can be Miscanthus x giganteus. It has multiple advantages, which include low soil requirements and the existence of genotypes adapted to dry conditions in comparison to other energy crops. Miscanthus cannot be used in the biogas plant without a pretreatment due to the recalcitrant nature of lignocelluloses. One of the most effi cient pretreatment methods for lignocellulosic biomass is steam explosion. Th is includes heating the biomass at high temperature values, followed by mechanical disruption of the biomass fi bres by a rapid pressure drop. Th e objective of this study is to analyse the eff ect of the steam explosion pretreatment on the specifi c biogas and methane production of miscanthus. In addition methane hectare yields are calculated and compared to those of maize. Steam explosion pretreatment was carried out in a laboratory scale facility in As, Norway. Th e miscanthus was mixed with water and heated up to the desired temperature. Aft er a defi ned pretreatment time the pressure in the reaction vessel was reduced rapidly, which caused the liquid water to vaporize immediately. Th e material was cooled down in a fl ushing tank and was then stored at 5°C until further analytical procedures. Pretreatment temperatures were 190°C and 210°C; holding times were 5, 10 and 15 minutes. Determination of the specifi c methane yield was done in triplicate using batch tests according to VDI 4630. Th e material was inoculated with the liquid fermentation residue of a biogas plant. Th e produced gas was collected in eudiometers and then analysed for the CH 4 and CO 2 content.
Ethanol als Rohstoff für die chemische Industrie

Ethyl alcohol as raw material for the chemical industry. The oil crisis has awakened consciousness of the forseeable end of oil supplies and evoked an intensified search for alternative sources of raw materials. Aside from coal, naturally growing raw materials are attracting renewed attention. Ethanol is frequently discussed as a potential key product for further chemical use. For a realistic assessment of the potential of ethanol as a chemical raw material, model cases are considered in which the availability of the naturally growing raw materials for ethanol, the necessary investments for its production and further use, and the financial competitiveness of ethanol are investigated as main criteria.
Etude de la stabilité de dispersions colloïdales de zircone yttriée pour la fabrication de céramiques à grains fins

L'objectif de cette these est d'apporter, une meilleure comprehension de la stabilite colloidale de dispersions aqueuses preparees a partir de particules commerciales de zircone yttriee (TZ3Y). Ces dispersions sont utilisees pour l'elaboration de materiaux ceramiques Des modeles classiques (DLVO) suffisent a decrire la stabilite malgre des forces attractives elevees (constante Hamaker de 17kT). D'apres les proprietes granulometriques, rheologiques et structurales (SAXS), nous mettons en evidence que la transition d'un etat liquide a un etat gel viscoelastique, est surtout liee a la polydispersite des dispersions et a la metastabilite des particules de quelques dizaines de nm. Les interactions jouent cependant un role. En effet tandis que la transition apparait a une fraction volumique en particules de 20%vol lorsque le systeme est controle par des repulsions ioniques et elle apparait pour fraction volumique en particules de 30%vol dans le cas d'une barriere sterique. L'empilement dans les gels reste dense sans heterogeneites. Enfin, dans le cas de melanges, le role de nanoparticules (<10nm) de zircone et silice sur la stabilite en milieu dilue et concentre est exploree.
Un système autonomique basé sur des bases de connaissances pour améliorer les performances d'un entrepôt de données

With the increase in the amount and complexity of information, data warehouse performance has become a constant issue, especially for decision support systems. As a consequence, decision experts are faced with the management of all this information, and thus realize that special techniques are required to keep good performances. This paper proposes an approach to data warehouse systems improvement based on Autonomic Computing. The idea is that by rendering certain tasks autonomic, such as the configuration of cache memory allocations between groups of data warehouses, we ensure a better data warehouse management at a lower cost and save substantial decision experts' time that can be used on higher level decision tasks.
Study on Investment Efficiency, Institutional Investor and Stock Price Crash Risk

Stock price crash risk has become a common phenomenon in the capital market and it has tremendous negative influence on economy. Majority of the researches regarding crash risk are the causes of it. However, this paper focus on the economic effect of it. I use OLS model to identify the relationship between crash risk and investment efficiency. I find that it has negative influence on investment efficiency, and this relationship is more significant in Non-SOEs. Also, this relationship will be alleviated with the presence of stable institutional investors.
Self-assembly in the bulk complexes of poly(ethylene oxide) with amphiphilic dodecylbenzenesulfonic acid

We studied the self-assembly behavior in the bulk complexes of poly(ethylene oxide) (PEO) with an amphiphilic dodecylbenzenesulfonic acid (DBSA) formed through hydrogen bonding. In the hydrate state, PEO−DBSA complexes self-organized into a lamellar morphology consisting of alternating stacks of polar and nonpolar layers. The interlamellar distance increased with decreasing binding fraction of DBSA due to increasing inclusion of unbound monomer units into the polar layers. In the disordered state the comblike structure persisted and a “correlation hole” peak was present in the corresponding small-angle X-ray scattering (SAXS) profile. Complexation with PEO greatly promoted the thermal stability of the mesophase and the dynamics of mesophase formation as compared with those in pure DBSA. The faster mesophase formation in the complexes was proposed to stem from the higher isotropization temperature as well as the existence of comblike structure in the disordered melt.
Decomposition of interfacial SiO2 during HfO2 deposition

Growth of HfO2 by Hf deposition in an oxidizing ambient is found to cause removal of interfacial SiO2. Medium-energy ion scattering results show that the reaction takes place during growth, and involves transport of oxygen through the HfO2 layer. An examination of the temperature dependence suggests that oxygen vacancy reactions are responsible.
Importance of variety in ozone plant damage

Ozone is an air pollutant that causes considerable plant damage, particularly in the highly industrialized, densely populated areas of eastern US. Because the crops affected are of such economic importance, some solution to the problem is necessary. Ozone is created by photochemical reactions in the air involving oxides of nitrogen and hydrocarbons, both products of man's activities. Although an attempt is being made to reduce the hydrocarbons contributed by automobiles, the problem of NO/sub 2/ remains. Since specific varieties of certain susceptible plant species are able to withstand New Jersey's highly oxidized atmosphere, perhaps a partial answer to the problem lies in breeding plants compatible with the pollutants. 5 references, 2 tables.
In vitro photobiological activity of a new series of photosensitizers: the glycoconjugated porphyrins

The in vitro photodynamic inactivation of a KB cell line is studied using a large series of neutral water-soluble glycosylated porphyrins. These compounds in which hydrophilic glycosyl moieties and hydrophobic substituents are linked at the meso positions, generate singlet oxygen in roughly 70%. Results reveal that the phototoxicity is markedly dependent on the nature, the number, and the linking position of glycosyl moieties controlling their amphiphilic characters.
Polymorphic Crystal Forms and Cocrystals in Drug Delivery (Crystal Engineering)

Active pharmaceutical ingredients, APIs, are most conveniently developed and delivered orally as solid dosage forms that contain a defined crystalline form of an API. This means that the pharmacokinetic profile of a dosage form is at the very least linked to the physicochemical properties of the crystal form that is selected for development. Furthermore, that crystal forms of new chemical entities are novel, lack obviousness, and have utility makes them patentable. Therefore, selection of a specific crystal form for a given API is a profoundly important step in drug development from clinical, legal, and regulatory perspectives. In this context, scientific developments that afford greater understanding of and diversity in the number of crystalline forms available for a given API, which have traditionally been limited to salts, polymorphs, and hydrates/solvates [(a) Byrn SR, Pfeiffer RR, Stowell JG. Solid State Chemistry of Drugs. 2nd ed. West Lafayette, IN: SSCI, Inc.; 1999. (b) Haleblian JK. J. Pharm. Sci. 1975;64:1269–1288. ], are obviously of relevance to the pharmaceutical industry. The science of crystal engineering [(a) Etter MC. J Phys Chem 1991;95:4601–4610. (b) Zerkowski JA, MacDonald JC, Seto CT, Wierda DA, Whitesides GM. J Am Chem Soc 1994;116:2382–2391. (c) Pepinsky R. Phys Rev 1955;100:971. (d) Schmidt GMJ. Pure Appl Chem 1971;27:647–678. (e) Desiraju GR. Crystal Engineering: The Design of Organic Solids. Amsterdam: Elsevier; 1989. (f) Moulton B, Zaworotko MJ. Chem Rev 2001;101: 1629–1658. (g) Braga D. Chem Commun 2003;22:2751–2754. (h) Hosseini MW. Coord Chem Rev 2003;240:157–166. (i) Desiraju GR. Angew Chem Int Ed Engl 1995;34: 2311–2327. ] focuses upon self-assembly of existing molecules or ions and it has evolved in such a manner that a wide range of new crystal forms can be generated without the need to invoke covalent-bond breakage or formation. This contribution will address the impact of crystal engineering upon our fundamental understanding of crystal form diversity and how physical properties of crystals can be customized via the emerging class of crystal forms that have been termed pharmaceutical cocrystals [(a) Almarsson O, Zaworotko MJ. Chem Commun 2004; 1889–1896. (b) Vishweshwar P, McMahon JA, Bis JA, Zaworotko MJ. J Pharm Sci 2006;95:499–516. (c) Peterson ML, Hickey MB, Zaworotko MJ, Almarsson O. J Pharm Pharm Sci 2006;9:317–326. (d) Zaworotko M. Am Pharm Outsourc 2004;5: 16–23. (e) Shan N, Zaworotko MJ. Drug Discov Today 2008;13:440–446. (f) Blagden N, de Matas M, Gavan PT, Yoark P, Crystal engineering of active pharmaceutical ingredients to improve solubility and dissolution rates Adv Drug Del Rev 2007;59:617–630. (g) Nangia A. Cryst Growth Des 2008;8:1079–1081]. Keywords: cocrystals; crystal forms; hydrogen bonding; oral drug delivery; polymorphism; solubility; supramolecular chemistry