bluuebunny/crossref_metadata_2025 huggingface dataset:
Hovenia dulcis Thumberg: Phytochemistry, Pharmacology, Toxicology and Regulatory Framework for Its Use in the European Union
Authors: Sferrazza Gianluca , Brusotti Gloria , Zonfrillo Manuela , Temporini Caterina , Tengattini Sara , Bononi Monica , Tateo Fernando , Calleri Enrica , Pierimarchi Pasquale
Published: February 2021

Hovenia dulcis Thunberg is an herbal plant, belonging to the Rhamnaceae family, widespread in west Asia, USA, Australia and New Zealand, but still almost unknown in Western countries. H. dulcis has been described to possess several pharmacological properties, such as antidiabetic, anticancer, antioxidant, anti-inflammatory and hepatoprotective, especially in the hangover treatment, validating its use as an herbal remedy in the Chinese Traditional Medicine. These biological properties are related to a variety of secondary metabolites synthesized by the different plant parts. Root, bark and leaves are rich of dammarane-type triterpene saponins; dihydrokaempferol, quercetin, 3,3′,5′,5,7-pentahydroflavone and dihydromyricetin are flavonoids isolated from the seeds; fruits contain mainly dihydroflavonols, such as dihydromyricetin (or ampelopsin) and hovenodulinol, and flavonols such as myricetin and gallocatechin; alkaloids were found in root, barks (frangulanin) and seeds (perlolyrin), and organic acids (vanillic and ferulic) in hot water extract from seeds. Finally, peduncles have plenty of polysaccharides which justify the use as a food supplement. The aim of this work is to review the whole scientific production, with special focus on the last decade, in order to update phytochemistry, biological activities, nutritional properties, toxicological aspect and regulatory classification of H. dulcis extracts for its use in the European Union.
Lyophilized Drug-Loaded Solid Lipid Nanoparticles Formulated with Beeswax and Theobroma Oil
Authors: Amekyeh Hilda , Billa Nashiru
Published: February 2021

Solid lipid nanoparticles (SLNs) have the potential to enhance the systemic availability of an active pharmaceutical ingredient (API) or reduce its toxicity through uptake of the SLNs from the gastrointestinal tract or controlled release of the API, respectively. In both aspects, the responses of the lipid matrix to external challenges is crucial. Here, we evaluate the effects of lyophilization on key responses of 1:1 beeswax–theobroma oil matrix SLNs using three model drugs: amphotericin B (AMB), paracetamol (PAR), and sulfasalazine (SSZ). Fresh SLNs were stable with sizes ranging between 206.5–236.9 nm. Lyophilization and storage for 24 months (4–8 °C) caused a 1.6- and 1.5-fold increase in size, respectively, in all three SLNs. Zeta potential was >60 mV in fresh, stored, and lyophilized SLNs, indicating good colloidal stability. Drug release was not significantly affected by lyophilization up to 8 h. Drug release percentages at end time were 11.8 ± 0.4, 65.9 ± 0.04, and 31.4 ± 1.95% from fresh AMB-SLNs, PAR-SLNs, and SSZ-SLNs, respectively, and 11.4 ± 0.4, 76.04 ± 0.21, and 31.6 ± 0.33% from lyophilized SLNs, respectively. Thus, rate of release is dependent on API solubility (AMB < SSZ < PAR). Drug release from each matrix followed the Higuchi model and was not affected by lyophilization. The above SLNs show potential for use in delivering hydrophilic and lipophilic drugs.
Multi-Hollow Surface Dielectric Barrier Discharge for Bacterial Biofilm Decontamination
Authors: Kelar Tučeková Zlata , Vacek Lukáš , Krumpolec Richard , Kelar Jakub , Zemánek Miroslav , Černák Mirko , Růžička Filip
Published: February 2021

The plasma-activated gas is capable of decontaminating surfaces of different materials in remote distances. The effect of plasma-activated water vapor on Staphylococcus epidermidis, methicillin-resistant Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli biofilm contamination was investigated on the polypropylene nonwoven textile surface. The robust and technically simple multi-hollow surface dielectric barrier discharge was used as a low-temperature atmospheric plasma source to activate the water-based medium. The germicidal efficiency of short and long-time exposure to plasma-activated water vapor was evaluated by standard microbiological cultivation and fluorescence analysis using a fluorescence multiwell plate reader. The test was repeated in different distances of the contaminated polypropylene nonwoven sample from the surface of the plasma source. The detection of reactive species in plasma-activated gas flow and condensed activated vapor, and thermal and electrical properties of the used plasma source, were measured. The bacterial biofilm decontamination efficiency increased with the exposure time and the plasma source power input. The log reduction of viable biofilm units decreased with the increasing distance from the dielectric surface.
Ab Initio Dot Structures Beyond the Lewis Picture
Authors: Heuer Michael A. , Reuter Leonard , Lüchow Arne
Published: February 2021

The empirical Lewis picture of the chemical bond dominates the view chemists have of molecules, of their stability and reactivity. Within the mathematical framework of quantum mechanics, all this chemical information is hidden in the many-particle wave function Ψ. Thus, to reveal and understand it, there is great interest in enhancing the Lewis model and connecting it to computable quantities. As has previously been shown, the Lewis picture can often be recovered from the probability density |Ψ|2 with probabilities in agreement with valence bond weights: the structures appear as most likely positions in the all-electron configuration space. Here, we systematically expand this topological probability density analysis to molecules with multiple bonds and lone pairs, employing correlated Slater-Jastrow wave functions. In contrast to earlier studies, non-Lewis structures are obtained that disagree with the prevalent picture and have a potentially better predictive capability. While functional groups are still recovered with these ab initio structures, the boundary between bonds and lone pairs is mostly blurred or non-existent. In order to understand the newly found structures, the Lewis electron pairs are replaced with spin-coupled electron motifs as the fundamental electronic fragment. These electron motifs—which coincide with Lewis’ electron pairs for many single bonds—arise naturally from the generally applicable analysis presented. An attempt is made to rationalize the geometry of the newly-found structures by considering the Coulomb force and the Pauli repulsion.
Insecticidal Activity and Free Radical Scavenging Properties of Isolated Phytoconstituents from the Saudi Plant Nuxia oppositifolia (Hochst.)
Authors: Al-Massarani Shaza M. , El-Gamal Ali A. , Al-Rehaily Adnan J. , Al-Sheddi Ebtesam S. , Al-Oqail Mai M. , Farshori Nida N. , Estep Alden S. , Tabanca Nurhayat , Becnel James J.
Published: February 2021

Chromatographic purification of the alcoholic extract from the aerial parts of the Saudi plant Nuxia oppositifolia (Hochst.), Benth., resulted in five isolated phenolic compounds. Two flavones, hispidulin (1) and jaceosidin (2), and the phenylethanoid glycosides, verbascoside (3), isoverbascoside (4), and conandroside (5), were identified and their chemical structures were determined by spectroscopic analyses. The insecticidal activity of compounds 1 and 2, in addition to 11 compounds isolated in a previous research (6–16), was evaluated against the Yellow Fever mosquito, Aedes aegypti. Four compounds displayed adulticidal activity with LD50 values of 2–2.3 μg/mosquito. Free radical scavenging properties of the plant extracts and compounds (1–5) were evaluated by measuring the 1,1-diphenyl-2-picrylhydrazyl radical (DPPH) and 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonate radical cation (ABTS•+) scavenging activity. All compounds exhibited notable activity, compared with the positive control, l-Ascorbic acid. This study suggests that N. oppositifolia could be a promising source of secondary metabolites, some with lethal adulticidal effect against Ae. aegypti.
Tuned Cd2+ Selectivity: Showcase of Electronic and Regio-Effect of π-Extended Di-2-Picolylamine-Substituted Quinoline-Based Tolans
Authors: Ko Min-Sung , Rao P. Sankara , Cho Dong-Gyu
Published: February 2021

π-Extended di-2-picolylamine (DPA)-substituted 8-hydroxyquinoline (8-HQ) tolans (2) were synthesized for testing electronic and regio-effects. The electron-poor CN-tolan (2b) showed clear selectivity for Cd2+ (>>Zn2+) over other metal ions via turn-on fluorescence, while the electron-rich MeO-tolan (2a) displayed no clear metal selectivity. Furthermore, considering that there was no significant energy difference between the Cd2+ complexes of 1 and 2b, the intended regio-effect (7- vs. 5-substituted effect) did not induce steric hindrance. Thus, the regio-effect is mainly electronic. Considering the above, 2a and 2b constitute a complete showcase in which electronic and regio-effects modulate the metal selectivity. The fluorescence titration of 2b (10 mM) with Cd2+ showed that the limit of detection (LOD) of the Cd2+-selective 2b was 158 nM in PBS (phosphate-buffered saline) (10 mM, pH 7.2) containing 50% MeOH.
Keto-Enol Tautomerism in Passerini and Ugi Adducts
Authors: Pertejo Pablo , Sancho-Medina Andrea , Hermosilla Tomás , González-Saiz Beatriz , Gómez-Ayuso Javier , Quesada Roberto , Moreno Daniel , Carreira-Barral Israel , García-Valverde María
Published: February 2021

The use of arylglyoxal as starting material in Passerini and Ugi reactions affords β-ketoamides. This has allowed to study keto-enol tautomerism in these systems and assess the way in which the presence of acyloxy or aminoacyl groups bound to the C2 position affects such tautomerism, and to investigate the reactivity of both the enol and carbonyl forms. In this work we also prove the versatility of the Passerini reaction, since depending on the conditions to which the corresponding adducts are subjected different products of synthetic interest can be obtained.
Hydrazones of 4-(Trifluoromethyl)benzohydrazide as New Inhibitors of Acetyl- and Butyrylcholinesterase
Authors: Krátký Martin , Svrčková Katarína , Vu Quynh Anh , Štěpánková Šárka , Vinšová Jarmila
Published: February 2021

Based on the broad spectrum of biological activity of hydrazide–hydrazones, trifluoromethyl compounds, and clinical usage of cholinesterase inhibitors, we investigated hydrazones obtained from 4-(trifluoromethyl)benzohydrazide and various benzaldehydes or aliphatic ketones as potential inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). They were evaluated using Ellman’s spectrophotometric method. The hydrazide–hydrazones produced a dual inhibition of both cholinesterase enzymes with IC50 values of 46.8–137.7 µM and 19.1–881.1 µM for AChE and BuChE, respectively. The majority of the compounds were stronger inhibitors of AChE; four of them (2-bromobenzaldehyde, 3-(trifluoromethyl)benzaldehyde, cyclohexanone, and camphor-based 2o, 2p, 3c, and 3d, respectively) produced a balanced inhibition of the enzymes and only 2-chloro/trifluoromethyl benzylidene derivatives 2d and 2q were found to be more potent inhibitors of BuChE. 4-(Trifluoromethyl)-N’-[4-(trifluoromethyl)benzylidene]benzohydrazide 2l produced the strongest inhibition of AChE via mixed-type inhibition determined experimentally. Structure–activity relationships were identified. The compounds fit physicochemical space for targeting central nervous systems with no apparent cytotoxicity for eukaryotic cell line together. The study provides new insights into this CF3-hydrazide–hydrazone scaffold.
Development of Novel Polyamide-Imide/DES Composites and Their Application for Pervaporation and Gas Separation
Authors: Pulyalina Alexandra , Rostovtseva Valeriia , Faykov Ilya , Tataurov Maksim , Dubovenko Roman , Shugurov Sergey
Published: February 2021

Novel polymer composites based on polyamide–imide Torlon and deep eutectic solvent (DES) were fabricated and adapted for separation processes. DES composed of zinc chloride and acetamide in a ratio of 1:3 M was first chosen as a Torlon-modifier due to the possibility of creating composites with a uniform filling of the DES through the formation of hydrogen bonds. The structure of the membranes was investigated by scanning electron microscopy and X-ray diffraction analysis; thermal stability was determined by thermogravimetric analysis and mass spectrometry. The surface of the composites was studied by determining the contact angles and calculating the surface tension. The transport properties were investigated by such membrane methods as pervaporation and gas separation. It was found that the inclusion of DES in the polymer matrix leads to a significant change in the structure and surface character of composites. It was also shown that DES plays the role of a plasticizer and increases the separation performance in the separation of liquids and gases. Torlon/DES composites with a small amount of modifier were effective in alcohol dehydration, and were permeable predominantly to water impurities in isopropanol. Torlon/DES-5 demonstrates high selectivity in the gas separation of O2/N2 mixture.
Dual 2-Hydroxypropyl-β-Cyclodextrin and 5,10,15,20-Tetrakis (4-Hydroxyphenyl) Porphyrin System as a Novel Chiral-Achiral Selector Complex for Enantioseparation of Aminoalkanol Derivatives with Anticancer Activity in Capillary Electrophoresis
Authors: Grodner Błażej , Napiórkowska Mariola
Published: February 2021

In this study, a complex consisting of 2-hydroxypropyl-β-cyclodextrin and 5,10,15,20-tetrakis (4-hydroxyphenyl) porphyrin, (named dual chiral-achiral selector complex) was used for the determination of two novel potential anticancer agents of (I) and (II) aminoalkanol derivatives. This work aimed at developing an effective method that can be utilized for the determination of I (S), I (R), and II (S) and II (R) enantiomers of (I) and (II) compounds through the use of a dual chiral-achiral selector complex consisting of hydroxypropyl-β-cyclodextrin and 5,10,15,20-tetrakis (4-hydroxyphenyl) porphyrin system by applying capillary electrophoresis. This combination proved to be beneficial in achieving high separation selectivity due to the combined effects of different modes of chiral discrimination. The enantiomers of (I) and (II) compounds were separated within a very short time of 3.6–7.2 min, in pH 2.5 phosphate buffer containing 2-hydroxypropyl-β-cyclodextrin and 5,10,15,20-tetrakis (4-hydroxyphenyl) porphyrin system at a concentration of 5 and 10 mM, respectively, at 25 °C and +10 kV. The detection wavelength of the detector was set at 200 nm. The LOD for I (S), I (R), II (S), and II (R) was 65.2, 65.6, 65.1, and 65.7 ng/mL, respectively. LOQ for I (S), I (R), II (S), and II (R) was 216.5, 217.8, 217.1, and 218.1 ng/mL, respectively. Recovery was 94.9–99.9%. The repeatability and reproducibility of the method based on the values of the migration time, and the area under the peak was 0.3–2.9% RSD. The stability of the method was determined at 0.1–4.9% RSD. The developed method was used in the pilot studies for determining the enantiomers I (S), I (R), II (S), and II (R) in the blood serum.
Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface
Authors: Espinosa-Garcia Joaquin , Rangel Cipriano , Garcia-Chamorro Moises , Corchado Jose C.
Published: February 2021

Based on a combination of valence-bond and molecular mechanics functions which were fitted to high-level ab initio calculations, we constructed an analytical full-dimensional potential energy surface, named PES-2020, for the hydrogen abstraction title reaction for the first time. This surface is symmetrical with respect to the permutation of the three hydrogens in ammonia, it presents numerical gradients and it improves the description presented by previous theoretical studies. In order to analyze its quality and accuracy, stringent tests were performed, exhaustive kinetics and dynamics studies were carried out using quasi-classical trajectory calculations, and the results were compared with the available experimental evidence. Firstly, the properties (geometry, vibrational frequency and energy) of all stationary points were found to reasonably reproduce the ab initio information used as input; due to the complicated topology with deep wells in the entrance and exit channels and a “submerged” transition state, the description of the intermediate complexes was poorer, although it was adequate to reasonably simulate the kinetics and dynamics of the title reaction. Secondly, in the kinetics study, the rate constants simulated the experimental data in the wide temperature range of 25–700 K, improving the description presented by previous theoretical studies. In addition, while previous studies failed in the description of the kinetic isotope effects, our results reproduced the experimental information. Finally, in the dynamics study, we analyzed the role of the vibrational and rotational excitation of the CN(v,j) reactant and product angular scattering distribution. We found that vibrational excitation by one quantum slightly increased reactivity, thus reproducing the only experimental measurement, while rotational excitation strongly decreased reactivity. The scattering distribution presented a forward-backward shape, associated with the presence of deep wells along the reaction path. These last two findings await experimental confirmation.
40 Years of Research on Polybrominated Diphenyl Ethers (PBDEs)—A Historical Overview and Newest Data of a Promising Anticancer Drug
Authors: Schmitt Laura , Hinxlage Ilka , Cea Pablo A. , Gohlke Holger , Wesselborg Sebastian
Published: February 2021

Polybrominated diphenyl ethers (PBDEs) are a group of molecules with an ambiguous background in literature. PBDEs were first isolated from marine sponges of Dysidea species in 1981 and have been under continuous research to the present day. This article summarizes the two research aspects, (i) the marine compound chemistry research dealing with naturally produced PBDEs and (ii) the environmental toxicology research dealing with synthetically-produced brominated flame-retardant PBDEs. The different bioactivity patterns are set in relation to the structural similarities and dissimilarities between both groups. In addition, this article gives a first structure–activity relationship analysis comparing both groups of PBDEs. Moreover, we provide novel data of a promising anticancer therapeutic PBDE (i.e., 4,5,6-tribromo-2-(2′,4′-dibromophenoxy)phenol; termed P01F08). It has been known since 1995 that P01F08 exhibits anticancer activity, but the detailed mechanism remains poorly understood. Only recently, Mayer and colleagues identified a therapeutic window for P01F08, specifically targeting primary malignant cells in a low µM range. To elucidate the mechanistic pathway of cell death induction, we verified and compared its cytotoxicity and apoptosis induction capacity in Ramos and Jurkat lymphoma cells. Moreover, using Jurkat cells overexpressing antiapoptotic Bcl-2, we were able to show that P01F08 induces apoptosis mainly through the intrinsic mitochondrial pathway.
Bioactive Phenolic Compounds from Primula veris L.: Influence of the Extraction Conditions and Purification
Authors: Tarapatskyy Maria , Gumienna Aleksandra , Sowa Patrycja , Kapusta Ireneusz , Puchalski Czesław
Published: February 2021

Our experiments may help to answer the question of whether cowslip (Primula veris L.) is a rich source of bioactive substances that can be obtained by efficient extraction with potential use as a food additive. A hypothesis assumed that the type of solvent used for plant extraction and the individual morphological parts of Primula veris L. used for the preparation of herbal extracts will have key impacts on the efficiency of the extraction of bioactive compounds, and thus, the health-promoting quality of plant concentrates produced. Most analysis of such polyphenolic compound contents in extracts from Primula veris L. has been performed by using chromatography methods such as ultra-performance reverse-phase liquid chromatography (UPLC−PDA−MS/MS). Experiments demonstrated that the most effective extraction agent for fresh study material was water at 100 °C, whereas for dried material it was 70% ethanol. The richest sources of polyphenolic compounds were found in cowslip primrose flowers and leaves. The aqueous and ethanol extracts from Primula veris L. were characterized by a quantitatively rich profile of polyphenolic substances, and a high antioxidative potential. Selective extraction with the use of mild conditions and neutral solvents is the first step to obtaining preparations from cowslip primrose with a high content of bioactive substances.
Different Classes of Antidepressants Inhibit the Rat α7 Nicotinic Acetylcholine Receptor by Interacting within the Ion Channel: A Functional and Structural Study
Authors: Duarte Yorley , Rojas Maximiliano , Canan Jonathan , Pérez Edwin G. , González-Nilo Fernando , García-Colunga Jesús
Published: February 2021

Several antidepressants inhibit nicotinic acetylcholine receptors (nAChRs) in a non-competitive and voltage-dependent fashion. Here, we asked whether antidepressants with a different structure and pharmacological profile modulate the rat α7 nAChR through a similar mechanism by interacting within the ion-channel. We applied electrophysiological (recording of the ion current elicited by choline, ICh, which activates α7 nAChRs from rat CA1 hippocampal interneurons) and in silico approaches (homology modeling of the rat α7 nAChR, molecular docking, molecular dynamics simulations, and binding free energy calculations). The antidepressants inhibited ICh with the order: norfluoxetine ~ mirtazapine ~ imipramine < bupropion ~ fluoxetine ~ venlafaxine ~ escitalopram. The constructed homology model of the rat α7 nAChR resulted in the extracellular vestibule and the channel pore is highly negatively charged, which facilitates the permeation of cations and the entrance of the protonated form of antidepressants. Molecular docking and molecular dynamics simulations were carried out within the ion−channel of the α7 nAChR, revealing that the antidepressants adopt poses along the receptor channel, with slightly different binding-free energy values. Furthermore, the inhibition of ICh and free energy values for each antidepressant-receptor complex were highly correlated. Thus, the α7 nAChR is negatively modulated by a variety of antidepressants interacting in the ion−channel.
Tannic Acid-Stabilized Silver Nanoparticles Used in Biomedical Application as an Effective Antimelioidosis and Prolonged Efflux Pump Inhibitor against Melioidosis Causative Pathogen
Authors: Srichaiyapol Oranee , Thammawithan Saengrawee , Siritongsuk Pawinee , Nasompag Sawinee , Daduang Sakda , Klaynongsruang Sompong , Kulchat Sirinan , Patramanon Rina
Published: February 2021

Burkholderia pseudomallei is the causative pathogen of melioidosis and this bacterium is resistant to several antibiotics. Silver nanoparticles (AgNPs) are an interesting agent to develop to solve this bacterial resistance. Here, we characterize and assess the antimelioidosis activity of AgNPs against these pathogenic bacteria. AgNPs were characterized and displayed a maximum absorption band at 420 nm with a spherical shape, being well-monodispersed and having high stability in solution. The average size of AgNPs is 7.99 ± 1.46 nm. The antibacterial efficacy of AgNPs was evaluated by broth microdilution. The bactericidal effect of AgNPs was further assessed by time-kill kinetics assay. Moreover, the effect of AgNPs on the inhibition of the established biofilm was investigated by the crystal violet method. In parallel, a study of the resistance induction development of B. pseudomallei towards AgNPs with efflux pump inhibiting effect was performed. We first found that AgNPs had strong antibacterial activity against both susceptible and ceftazidime-resistant (CAZ-resistant) strains, as well as being efficiently active against B. pseudomallei CAZ-resistant strains with a fast-killing mode via a bactericidal effect within 30 min. These AgNPs did not only kill planktonic bacteria in broth conditions, but also in established biofilm. Our findings first documented that the resistance development was not induced in B. pseudomallei toward AgNPs in the 30th passage. We found that AgNPs still showed an effective efflux pump inhibiting effect against these bacteria after prolonged exposure to AgNPs at sublethal concentrations. Thus, AgNPs have valuable properties for being a potent antimicrobial agent to solve the antibiotic resistance problem in pathogens.
Ionic Liquids as Performance Ingredients in Space Lubricants
Authors: Nyberg Erik , Schneidhofer Christoph , Pisarova Lucia , Dörr Nicole , Minami Ichiro
Published: February 2021

Low vapor pressure and several other outstanding properties make room-temperature ionic liquids attractive candidates as lubricants for machine elements in space applications. Ensuring sufficient liquid lubricant supply under space conditions is challenging, and consequently, such tribological systems may operate in boundary lubrication conditions. Under such circumstances, effective lubrication requires the formation of adsorbed or chemically reacted boundary films to prevent excessive friction and wear. In this work, we evaluated hydrocarbon-mimicking ionic liquids, designated P-SiSO, as performance ingredients in multiply alkylated cyclopentane (MAC). The tribological properties under vacuum or various atmospheres (air, nitrogen, carbon dioxide) were measured and analyzed. Thermal vacuum outgassing and electric conductivity were meas- ured to evaluate ‘MAC & P-SiSO’ compatibility to the space environment, including the secondary effects of radiation. Heritage space lubricants—MAC and perfluoroalkyl polyethers (PFPE)—were employed as references. The results corroborate the beneficial lubricating performance of incorporating P-SiSO in MAC, under vacuum as well as under various atmospheres, and demonstrates the feasibility for use as a multifunctional additive in hydrocarbon base oils, for use in space exploration applications.
Sustainable Drying and Torrefaction Processes of Miscanthus for Use as a Pelletized Solid Biofuel and Biocarbon-Carrier for Fertilizers
Authors: Szufa Szymon , Piersa Piotr , Adrian Łukasz , Czerwińska Justyna , Lewandowski Artur , Lewandowska Wiktoria , Sielski Jan , Dzikuć Maria , Wróbel Marek , Jewiarz Marcin , Knapczyk Adrian
Published: February 2021

Miscanthus is resistant to dry, frosty winters in Poland and most European Union countries. Miscanthus gives higher yields compared to native species. Farmers can produce Miscanthus pellets after drying it for their own heating purposes. From the third year, the most efficient plant development begins, resulting in a yield of 25–30 tons of dry matter from an area of 1 hectare. Laboratory scale tests were carried out on the processes of drying, compacting, and torrefaction of this biomass type. The analysis of the drying process was conducted at three temperature levels of the drying agent (60, 100, and 140 °C). Compaction on a hydraulic press was carried out in the pressure range characteristic of a pressure agglomeration (130.8–457.8 MPa) at different moisture contents of the raw material (0.5% and 10%). The main interest in this part was to assess the influence of drying temperature, moisture content, and compaction pressure on the specific densities (DE) and the mechanical durability of the pellets (DU). In the next step, laboratory analyses of the torrefaction process were carried out, initially using the Thermogravimetric Analysis TGA and Differential Scaning Calorimeter DSC techniques (to assess activation energy (EA)), followed by a flow reactor operating at five temperature levels (225, 250, 275, 300, and 525 °C). A SEM analysis of Miscanthus after torrefaction processes at three different temperatures was performed. Both the parameters of biochar (proximate and ultimate analysis) and the quality of the torgas (volatile organic content (VOC)) were analyzed. The results show that both drying temperature and moisture level will affect the quality of the pellets. Analysis of the torrefaction process shows clearly that the optimum process temperature would be around 300–340 °C from a mass loss ratio and economical perspective.
StARboard & TrACTOr: Actuated Tangibles in an Educational TAR Application
Authors: Vonach Emanuel , Schindler Christoph , Kaufmann Hannes
Published: February 2021

We explore the potential of direct haptic interaction in a novel approach to Tangible Augmented Reality in an educational context. Employing our prototyping platform ACTO, we developed a tabletop Augmented Reality application StARboard for sailing students. In this personal viewpoint environment virtual objects, e.g., sailing ships, are physically represented by actuated micro robots. These align with virtual objects, allowing direct physical interaction with the scene. When a user tries to pick up a virtual ship, its physical robot counterpart is grabbed instead. We also developed a tracking solution TrACTOr, employing a depth sensor to allow tracking independent of the table surface. In this paper we present concept and development of StARboard and TrACTOr. We report results of our user study with 18 participants using our prototype. They show that direct haptic interaction in tabletop AR scores en-par with traditional mouse interaction on a desktop setup in usability (mean SUS = 86.7 vs. 82.9) and performance (mean RTLX = 15.0 vs. 14.8), while outperforming the mouse in factors related to learning like presence (mean 6.0 vs 3.1) and absorption (mean 5.4 vs. 4.2). It was also rated the most fun (13× vs. 0×) and most suitable for learning (9× vs. 4×).
Temperature Dependence and Microstructure Effects on Magnetic Properties of FePt(B, Ag, C) Film
Authors: Tsai Jai-Lin , Weng Shi-Min , Dai Cheng , Chen Jyun-You , Lu Xue-Chang , Hsu Ting-Wei
Published: February 2021

A FePt(B, Ag, C) granular film was formed from post-annealed B4C(1.0 nm)/FePt(Ag, C) layers at a substrate temperature of 470 °C for 2 min. The 6 nm thick FePt(B, Ag, C) film demonstrates high perpendicular magnetic anisotropy (Ku = 2.83 × 107 erg/cm3 at 100 K) and out-of-plane coercivity (Hc = 38.0 kOe at 100 K). The Ku and out-of-plane Hc are respectively increased from 38% and 46% between 350 K and 50 K. The sample with a thickness of 8 nm also shows a similar trend for magnetic properties; however, the tiny magnetization kink which may come from rare Fe-B or disordered FePt grains was observed in the easy axis loop. The intrinsic (ΔHint = 12.6 kOe) and extrinsic switching field distribution (ΔHext = 1.62 kOe) were characterized by major and minor loops to correlate the microstructural grains. The coupled FePt grains grown on a single MgTiON grain were observed in a high-resolution transmission electron microstructure (HRTEM) image. This small intergranular exchange coupling was defined by estimating the magnetic cluster size (46.6 nm) from ΔHext and the average grains size (28.2 nm) from TEM images. The temperature dependence of coercivity was fitted to further understand the magnetization reversal process. The lower microstructural parameter was evidenced in the imperfect grain morphology.
New Insights into Cd2+/Fe3+ Co-Doped BiOBr for Enhancing the Photocatalysis Efficiency of Dye Decomposition under Visible-Light
Authors: Sheng Hong , Wang Wei , Dai Rong , Ning Jing , Zhang Lei , Wu Qiao , Zhang Fuchun , Yan Junfeng , Zhang Weibin
Published: February 2021

Uniform flowerlike microspheres Cd2+/Fe3+ co-doped BiOBr were prepared with the aid of the microwave hydrothermal process. The results indicate that the degradation performance of Bi1−xCdxOBr and Bi1−xFexOBr are 1.31 and 2.05 times that of BiOBr for RhB, respectively. Moreover, the novel Cd2+/Fe3+ co-doped BiOBr photocatalysts with ~0.42 eV impurity bands presented remarkably enhanced photocatalytic activities with being 3.10 times that of pure BiOBr, by achieving e−/h+ efficient separation and narrowed bandgap with the ions synergistic effect of Cd2+ and Fe3+. Based on DFT insights, the photodegradation mechanism was systematically studied that the conversion of multivalent Fe3+ ions promoted the production of •O2−, and Cd2+ ions worked as electron transfer mediators, which elucidated that the •O2− and h+VB mainly participated in the catalytic reaction. The experimental and theoretical results show that the synergistic effects of multi-ion doping have great potential in the field of photocatalysis.
Multifunctional Hydroxyapatite/Silver Nanoparticles/Cotton Gauze for Antimicrobial and Biomedical Applications
Authors: Said Mohamed M. , Rehan Mohamed , El-Sheikh Said M. , Zahran Magdy K. , Abdel-Aziz Mohamed S. , Bechelany Mikhael , Barhoum Ahmed
Published: February 2021

Medical textiles have played an increasingly important protection role in the healthcare industry. This study was aimed at improving the conventional cotton gauze for achieving advanced biomedical specifications (coloration, UV-protection, anti-inflammation, and antimicrobial activities). These features were obtained by modifying the cotton gauze fabrics via in-situ precipitation of hydroxyapatite nanoparticles (HAp NP), followed by in-situ photosynthesis of silver (Ag) NPs with ginger oil as a green reductant with anti-inflammation properties. The HAp-Ag NPs coating provides good UV-protection properties. To further improve the HAp and Ag NPs dispersion and adhesion on the surface, the cotton gauze fabrics were modified by cationization with chitosan, or by partial carboxymethylation (anionic modification). The influence of the cationic and anionic modifications and HAp and Ag NPs deposition on the cotton gauze properties (coloration, UV-protection, antimicrobial activities, and water absorption) was thoroughly assessed. Overall, the results indicate that chemical (anionic and cationic) modification of the cotton gauze enhances HAp and Ag NPs deposition. Chitosan can increase biocompatibility and promotes wound healing properties of cotton gauze. Ag NP deposition onto cotton gauze fabrics brought high antimicrobial activities against Candida albicans, Gram-positive and Gram-negative bacteria, and improved UV protection.
Adsorption of an Ideal Gas on a Small Spherical Adsorbent
Authors: Strøm Bjørn , Bedeaux Dick , Schnell Sondre
Published: February 2021

The ideal gas model is an important and useful model in classical thermodynamics. This remains so for small systems. Molecules in a gas can be adsorbed on the surface of a sphere. Both the free gas molecules and the adsorbed molecules may be modeled as ideal for low densities. The adsorption energy, Us, plays an important role in the analysis. For small adsorbents this energy depends on the curvature of the adsorbent. We model the adsorbent as a sphere with surface area Ω=4πR2, where R is the radius of the sphere. We calculate the partition function for a grand canonical ensemble of two-dimensional adsorbed phases. When connected with the nanothermodynamic framework this gives us the relevant thermodynamic variables for the adsorbed phase controlled by the temperature T, surface area Ω, and chemical potential μ. The dependence of intensive variables on size may then be systematically investigated starting from the simplest model, namely the ideal adsorbed phase. This dependence is a characteristic feature of small systems which is naturally expressed by the subdivision potential of nanothermodynamics. For surface problems, the nanothermodynamic approach is different, but equivalent to Gibbs’ surface thermodynamics. It is however a general approach to the thermodynamics of small systems, and may therefore be applied to systems that do not have well defined surfaces. It is therefore desirable and useful to improve our basic understanding of nanothermodynamics.
In Situ TEM Observation of Cooperative Grain Rotations and the Bauschinger Effect in Nanocrystalline Palladium
Authors: Kashiwar Ankush , Hahn Horst , Kübel Christian
Published: February 2021

We report on cooperative grain rotation accompanied by a strong Bauschinger effect in nanocrystalline (nc) palladium thin film. A thin film of nc Pd was subjected to cyclic loading–unloading using in situ TEM nanomechanics, and the evolving microstructural characteristics were investigated with ADF-STEM imaging and quantitative ACOM-STEM analysis. ADF-STEM imaging revealed a partially reversible rotation of nanosized grains with a strong out-of-plane component during cyclic loading–unloading experiments. Sets of neighboring grains were shown to rotate cooperatively, one after the other, with increasing/decreasing strain. ACOM-STEM in conjunction with these experiments provided information on the crystallographic orientation of the rotating grains at different strain levels. Local Nye tensor analysis showed significantly different geometrically necessary dislocation (GND) density evolution within grains in close proximity, confirming a locally heterogeneous deformation response. The GND density analysis revealed the formation of dislocation pile-ups at grain boundaries (GBs), indicating the generation of back stresses during unloading. A statistical analysis of the orientation changes of individual grains showed the rotation of most grains without global texture development, which fits to both dislocation- and GB sliding-based mechanisms. Overall, our quantitative in situ experimental approach explores the roles of these different deformation mechanisms operating in nanocrystalline metals during cyclic loading.
Synthesis and Characterization of Fe-TiO2 Nanomaterial: Performance Evaluation for RB5 Decolorization and In Vitro Antibacterial Studies
Authors: Khan Muhammad Saqib , Shah Jehanzeb Ali , Riaz Nadia , Butt Tayyab Ashfaq , Khan Asim Jahangir , Khalifa Walid , Gasmi Hatem Hassin , Latifee Enamur Rahim , Arshad Muhammad , Al-Naghi Ahmed Abdullah Alawi , Ul-Hamid Anwar , Arshad Muhammad , Bilal Muhammad
Published: February 2021

A photocatalytic system for decolorization of double azo reactive black 5 (RB5) dye and water disinfection of E. coli was developed. Sol gel method was employed for the synthesis of Fe-TiO2 photocatalysts and were characterized using thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy dispersive X-ray analysis (EDX), transmission electron microscopy (TEM), diffuse reflectance spectroscopy (DRS) and Brunauer–Emmett–Teller (BET) analysis. Results showed that photocatalytic efficiency was greatly influenced by 0.1 weight percent iron loading and 300 °C calcination temperature. The optimized reaction parameters were found to be the ambient temperature, working solution pH 6.2 and 1 mg g−1 dose to completely decolorize RB5. The isotherm studies showed that RB5 adsorption by Fe-TiO2 followed the Langmuir isotherm with maximum adsorption capacity of 42.7 mg g−1 and Kads 0.0079 L mg−1. Under illumination, the modified photocatalytic material had higher decolorization efficiency as compared to unmodified photocatalyst. Kinetic studies of the modified material under visible light irradiation indicated the reaction followed the pseudo-first-order kinetics. The illumination reaction followed the Langmuir-Hinshelwood (L-H) model as the rate of dye decolorization increased with an incremental increase in dye concentration. The L-H constant Kc was 1.5542 mg L–1∙h–1 while Kads was found 0.1317 L mg–1. The best photocatalyst showed prominent percent reduction of E. coli in 120 min. Finally, 0.1Fe-TiO2-300 could be an efficient photocatalyst and can provide a composite solution for RB5 decolorization and bacterial strain inhibition.
Modulating Ni/Ce Ratio in NiyCe100−yOx Electrocatalysts for Enhanced Water Oxidation
Authors: Yu Jun , Cao Qi , Qiu Chen , Chen Lei , Delaunay Jean-Jacques
Published: February 2021

Oxygen evolution reaction (OER) is the key reaction for water splitting, which is used for hydrogen production. Oxygen vacancy engineering is an effective method to tune the OER performance, but the direct relationship between the concentration of oxygen vacancy and OER activity is not well understood. Herein, a series of NiyCe100−yOx with different concentration of oxygen vacancies were successfully synthesized. The larger concentration of oxygen vacancies in Ni75Ce25Ox and Ni50Ce50Ox result in their lower Tafel slopes, small mass-transfer resistance, and larger electrochemical surface areas of the catalysts, which account for the higher OER activities for these two catalysts. Moreover, with a fixed current density of 10 mA/cm2, the potential remains stable at 1.57 V for more than 100 h, indicating the long-term stability of the Ni75Ce25Ox catalyst.
Polyethylene Glycol Coated Magnetic Nanoparticles: Hybrid Nanofluid Formulation, Properties and Drug Delivery Prospects
Authors: Mannu Rashmi , Karthikeyan Vaithinathan , Velu Nandakumar , Arumugam Chandravadhana , Roy Vellaisamy A. L. , Gopalan Anantha-Iyengar , Saianand Gopalan , Sonar Prashant , Lee Kwang-Pill , Kim Wha-Jung , Lee Dong-Eun , Kannan Venkatramanan
Published: February 2021

Magnetic nanoparticles (MNPs) are widely used materials for biomedical applications owing to their intriguing chemical, biological and magnetic properties. The evolution of MNP based biomedical applications (such as hyperthermia treatment and drug delivery) could be advanced using magnetic nanofluids (MNFs) designed with a biocompatible surface coating strategy. This study presents the first report on the drug loading/release capability of MNF formulated with methoxy polyethylene glycol (referred to as PEG) coated MNP in aqueous (phosphate buffer) fluid. We have selected MNPs (NiFe2O4, CoFe2O4 and Fe3O4) coated with PEG for MNF formulation and evaluated the loading/release efficacy of doxorubicin (DOX), an anticancer drug. We have presented in detail the drug loading capacity and the time-dependent cumulative drug release of DOX from PEG-coated MNPs based MNFs. Specifically, we have selected three different MNPs (NiFe2O4, CoFe2O4 and Fe3O4) coated with PEG for the MNFs and compared their variance in the loading/release efficacy of DOX, through experimental results fitting into mathematical models. DOX loading takes the order in the MNFs as CoFe2O4 > NiFe2O4 > Fe3O4. Various drug release models were suggested and evaluated for the individual MNP based NFs. While the non-Fickian diffusion (anomalous) model fits for DOX release from PEG coated CoFe2O4, PEG coated NiFe2O4 NF follows zero-order kinetics with a slow drug release rate of 1.33% of DOX per minute. On the other hand, PEG coated NiFe2O4 follows zero-order DOX release. Besides, several thermophysical properties and magnetic susceptibility of the MNFs of different concentrations have been studied by dispersing the MNPs (NiFe2O4, CoFe2O4 and Fe3O4) in the base fluid at 300 K under ultrasonication. This report on the DOX loading/release capability of MNF will set a new paradigm in view that MNF can resolve problems related to the self-heating of drug carriers during mild laser treatment with its thermal conducting properties.
Effect of Na- and Organo-Modified Montmorillonite/Essential Oil Nanohybrids on the Kinetics of the In Situ Radical Polymerization of Styrene
Authors: Tsagkalias Ioannis S. , Loukidi Alexandra , Chatzimichailidou Stella , Salmas Constantinos E. , Giannakas Aris E. , Achilias Dimitris S.
Published: February 2021

The great concern about the use of hazardous additives in food packaging materials has shown the way to new bio-based materials, such as nanoclays incorporating bioactive essential oils (EO). One of the still unresolved issues is the proper incorporation of these materials into a polymeric matrix. The in situ polymerization seems to be a promising technique, not requiring high temperatures or toxic solvents. Therefore, in this study, the bulk radical polymerization of styrene was investigated in the presence of sodium montmorillonite (NaMMT) and organo-modified montmorillonite (orgMMT) including thyme (TO), oregano (OO), and basil (BO) essential oil. It was found that the hydroxyl groups present in the main ingredients of TO and OO may participate in side retardation reactions leading to lower polymerization rates (measured gravimetrically by the variation of monomer conversion with time) accompanied by higher polymer average molecular weight (measured via GPC). The use of BO did not seem to affect significantly the polymerization kinetics and polymer MWD. These results were verified from independent experiments using model compounds, thymol, carvacrol and estragol instead of the clays. Partially intercalated structures were revealed from XRD scans. The glass transition temperature (from DSC) and the thermal stability (from TGA) of the nanocomposites formed were slightly increased from 95 to 98 °C and from 435 to 445 °C, respectively. Finally, better dispersion was observed when orgMMT was added instead of NaMMT.
Nanocellulose from Cotton Waste and Its Glycidyl Methacrylate Grafting and Allylation: Synthesis, Characterization and Adsorption Properties
Authors: Vismara Elena , Bertolini Giulia , Bongio Chiara , Massironi Nicolò , Zarattini Marco , Nanni Daniele , Cosentino Cesare , Torri Giangiacomo
Published: February 2021

Nanocellulose (NC) is getting ahead as a renewable, biodegradable and biocompatible biomaterial. The NCs for this study were recovered from industrial cotton waste (CFT) by acid hydrolysis (HNC) and by 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) mediated oxidation (ONC). They were functionalized by radical based glycidyl methacrylate (GMA) grafting providing crystalline HNC-GMA and ONC-GMA, and by allylation (ALL) providing amorphous HNC-ALL and ONC-ALL. HNC, ONC and their derivatives were chemically and morphologically characterized. Crystalline NCs were found capable to adsorb, from diluted water solution (2 × 10−3 M), the antibiotics vancomycin (VC), ciprofloxacin (CP), amoxicillin (AM) and the disinfectant chlorhexidine (CHX), while amorphous NCs did not show any significant adsorption properties. Adsorption capability was quantified by measuring the concentration change in function of the contact time. The adsorption kinetics follow the pseudo-second order model and show complex adsorption mechanisms investigated by an intraparticle diffusion model and interpreted by structure-property relationships. ONC and ONC-GMA loaded with VC, and HNC and HNC-GMA loaded with CP were not colonized by Staphylococcus aureus and by Klebsiella pneumonia and suggested long lasting release capability. Our results can envisage developing CFT derived NCs for environmental applications (water remediation) and for biomedical applications (antibacterial NC). Among the future developments, it could also be of interest to take advantage of acidic, glycidyl and allyl groups’ reactivity to provide other NCs from the NC object of this study.