bluuebunny/crossref_metadata_2025 huggingface dataset:
Sign Language Avatars: A Question of Representation
Authors: Wolfe Rosalee , McDonald John C. , Hanke Thomas , Ebling Sarah , Van Landuyt Davy , Picron Frankie , Krausneker Verena , Efthimiou Eleni , Fotinea Evita , Braffort Annelies
Published: April 2022

Given the achievements in automatically translating text from one language to another, one would expect to see similar advancements in translating between signed and spoken languages. However, progress in this effort has lagged in comparison. Typically, machine translation consists of processing text from one language to produce text in another. Because signed languages have no generally-accepted written form, translating spoken to signed language requires the additional step of displaying the language visually as animation through the use of a three-dimensional (3D) virtual human commonly known as an avatar. Researchers have been grappling with this problem for over twenty years, and it is still an open question. With the goal of developing a deeper understanding of the challenges posed by this question, this article gives a summary overview of the unique aspects of signed languages, briefly surveys the technology underlying avatars and performs an in-depth analysis of the features in a textual representation for avatar display. It concludes with a comparison of these features and makes observations about future research directions.
On the Stiffness and Damping Characteristics of Line Contacts under Transient Elastohydrodynamic Lubrication
Authors: Fang Congcong , Zhu Anyuan , Zhou Wei , Peng Yongdong , Meng Xianghui
Published: April 2022

The elastohydrodynamic lubrication (EHL) oil film between contact interfaces acts as a spring or damper to reduce wear and vibration for frictional pairs. To analyze the dynamic behaviors of friction pairs in mechanical systems both effectively and accurately, the stiffness and damping parameters under EHL contact states are essential. The presented work develops a numerical model to investigate the EHL stiffness and damping characteristics based on the transient EHL system and elastic contact theory of line contact, in which the stiffness force is separated according to the relationship with approach distance of the contact body established in the steady process, and then the damping can be obtained. The results show that the stiffness force plays an increasingly important role over the applied load conditions while the damping effects is gradually weakened. EHL stiffness is obviously smaller than dry contact stiffness, but the discrepancy is decreasing with the increasing load. Moreover, the higher entrainment velocity, lubricant viscosity and larger curvature radii leads to smaller stiffness and damping. The elastic modulus generates little effect on dynamic characteristics when the load is light while dominates the maximum level of the contact stiffness.
Reflection and Refraction of a Spin at the Edge of a Quasi-Two-Dimensional Semiconductor Layer (Quantum Well) and a Topological Insulator
Authors: Shee Saraswati , Fabiha Raisa , Cahay Marc , Bandyopadhyay Supriyo
Published: April 2022

We derive the reflection and refraction laws for an electron spin incident from a quasi-two-dimensional semiconductor region (with no spin–orbit interaction) on the metallic surface of a topological insulator (TI) when the two media are in contact edge to edge. For a given incident angle, there can generally be two different refraction angles for refraction into the two spin eigenstates in the TI surface, resulting in two different ‘spin refractive indices’ (birefringence) and the possibility of two different critical angles for total internal reflection. We derive expressions for the spin refractive indices and the critical angles, which depend on the incident electron’s energy for given effective masses in the two regions and a given potential discontinuity at the TI/semiconductor interface. For some incident electron energies, there is only one critical angle, in which case 100% spin polarized injection can occur into the TI surface from the semiconductor if the angle of incidence exceeds that critical angle. The amplitudes of reflection of the incident spin with and without spin flip at the interface, as well as the refraction (transmission) amplitudes into the two spin eigenstates in the TI, are derived as functions of the angle of incidence.
Localized Boundary Knot Method for Solving Two-Dimensional Inverse Cauchy Problems
Authors: Wu Yang , Zhang Junli , Ding Shuang , Liu Yan-Cheng
Published: April 2022

In this paper, a localized boundary knot method is adopted to solve two-dimensional inverse Cauchy problems, which are controlled by a second-order linear differential equation. The localized boundary knot method is a numerical method based on the local concept of the localization method of the fundamental solution. The approach is formed by combining the classical boundary knot method with the localization method. It has the potential to solve many complex engineering problems. Generally, in an inverse Cauchy problem, there are no boundary conditions in specific boundaries. Additionally, in order to be close to the actual engineering situation, a certain level of noise is added to the known boundary conditions to simulate the measurement error. The localized boundary knot method can be used to solve two-dimensional Cauchy problems more stably and is truly free from mesh and numerical quadrature. In this paper, the stability of the method is verified by using multi-connected domain and simply connected domain examples in Laplace equations.
Old but New: Group IIA Phospholipase A2 as a Modulator of Gut Microbiota
Authors: Taketomi Yoshitaka , Miki Yoshimi , Murakami Makoto
Published: April 2022

Among the phospholipase A2 (PLA2) superfamily, the secreted PLA2 (sPLA2) family contains 11 mammalian isoforms that exhibit unique tissue or cellular distributions and enzymatic properties. Current studies using sPLA2-deficient or -overexpressed mouse strains, along with mass spectrometric lipidomics to determine sPLA2-driven lipid pathways, have revealed the diverse pathophysiological roles of sPLA2s in various biological events. In general, individual sPLA2s exert their specific functions within tissue microenvironments, where they are intrinsically expressed through hydrolysis of extracellular phospholipids. Recent studies have uncovered a new aspect of group IIA sPLA2 (sPLA2-IIA), a prototypic sPLA2 with the oldest research history among the mammalian PLA2s, as a modulator of the gut microbiota. In the intestine, Paneth cell-derived sPLA2-IIA acts as an antimicrobial protein to shape the gut microbiota, thereby secondarily affecting inflammation, allergy, and cancer in proximal and distal tissues. Knockout of intestinal sPLA2-IIA in BALB/c mice leads to alterations in skin cancer, psoriasis, and anaphylaxis, while overexpression of sPLA2-IIA in Pla2g2a-null C57BL/6 mice induces systemic inflammation and exacerbates arthritis. These phenotypes are associated with notable changes in gut microbiota and fecal metabolites, are variable in different animal facilities, and are abrogated after antibiotic treatment, co-housing, or fecal transfer. These studies open a new mechanistic action of this old sPLA2 and add the sPLA2 family to the growing list of endogenous factors capable of affecting the microbe–host interaction and thereby systemic homeostasis and diseases.
Metabolites Associated with Memory and Gait: A Systematic Review
Authors: Tian Qu , Mitchell Brendan A. , Corkum Abigail E. , Moaddel Ruin , Ferrucci Luigi
Published: April 2022

We recently found that dual decline in memory and gait speed was consistently associated with an increased risk of dementia compared to decline in memory or gait only or no decline across six aging cohorts. The mechanisms underlying this relationship are unknown. We hypothesize that individuals who experience dual decline may have specific pathophysiological pathways to dementia which can be indicated by specific metabolomic signatures. Here, we summarize blood-based metabolites that are associated with memory and gait from existing literature and discuss their relevant pathways. A total of 39 eligible studies were included in this systematic review. Metabolites that were associated with memory and gait belonged to five shared classes: sphingolipids, fatty acids, phosphatidylcholines, amino acids, and biogenic amines. The sphingolipid metabolism pathway was found to be enriched in both memory and gait impairments. Existing data may suggest that metabolites from sphingolipids and the sphingolipid metabolism pathway are important for both memory and gait impairments. Future studies using empirical data across multiple cohorts are warranted to identify metabolomic signatures of dual decline in memory and gait and to further understand its relationship with future dementia risk.
Guide to Metabolomics Analysis: A Bioinformatics Workflow
Authors: Chen Yang , Li En-Min , Xu Li-Yan
Published: April 2022

Metabolomics is an emerging field that quantifies numerous metabolites systematically. The key purpose of metabolomics is to identify the metabolites corresponding to each biological phenotype, and then provide an analysis of the mechanisms involved. Although metabolomics is important to understand the involved biological phenomena, the approach’s ability to obtain an exhaustive description of the processes is limited. Thus, an analysis-integrated metabolomics, transcriptomics, proteomics, and other omics approach is recommended. Such integration of different omics data requires specialized statistical and bioinformatics software. This review focuses on the steps involved in metabolomics research and summarizes several main tools for metabolomics analyses. We also outline the most abnormal metabolic pathways in several cancers and diseases, and discuss the importance of multi-omics integration algorithms. Overall, our goal is to summarize the current metabolomics analysis workflow and its main analysis software to provide useful insights for researchers to establish a preferable pipeline of metabolomics or multi-omics analysis.
Metabolomic Associations of Asthma in the Hispanic Community Health Study/Study of Latinos
Authors: Lee Yura , Chen Han , Chen Wei , Qi Qibin , Afshar Majid , Cai Jianwen , Daviglus Martha L. , Thyagarajan Bharat , North Kari E. , London Stephanie J. , Boerwinkle Eric , Celedón Juan C. , Kaplan Robert C. , Yu Bing
Published: April 2022

Asthma disproportionally affects Hispanic and/or Latino backgrounds; however, the relation between circulating metabolites and asthma remains unclear. We conducted a cross-sectional study associating 640 individual serum metabolites, as well as twelve metabolite modules, with asthma in 3347 Hispanic/Latino background participants (514 asthmatics, 15.36%) from the Hispanic/Latino Community Health Study/Study of Latinos. Using survey logistic regression, per standard deviation (SD) increase in 1-arachidonoyl-GPA (20:4) was significantly associated with 32% high odds of asthma after accounting for clinical risk factors (p = 6.27 × 10−5), and per SD of the green module, constructed using weighted gene co-expression network, was suggestively associated with 25% high odds of asthma (p = 0.006). In the stratified analyses by sex and Hispanic and/or Latino backgrounds, the effect of 1-arachidonoyl-GPA (20:4) and the green module was predominantly observed in women (OR = 1.24 and 1.37, p < 0.001) and people of Cuban and Puerto-Rican backgrounds (OR = 1.25 and 1.27, p < 0.01). Mutations in Fatty Acid Desaturase 2 (FADS2) affected the levels of 1-arachidonoyl-GPA (20:4), and Mendelian Randomization analyses revealed that high genetically regulated 1-arachidonoyl-GPA (20:4) levels were associated with increased odds of asthma (p < 0.001). The findings reinforce a molecular basis for asthma etiology, and the potential causal effect of 1-arachidonoyl-GPA (20:4) on asthma provides an opportunity for future intervention.
Fast and Accurate Prediction of Light Scattering from Plasmonic Nanoarrays in Multiple Directions
Authors: Wan Ting , Chen Tianhao , Bao Yang , Wang Shiyi
Published: April 2022

The method of moments (MoM) is an efficient electromagnetic numerical method for the accurate prediction of light scattering from plasmonic nanostructures. In practice, the light-scattering properties in different incident directions are often concerning. However, traditional MoM generally resorts to the iterative method, which suffers from the problems of convergence rate and redundant computations for multiple incident excitations. Nanoarray structures will further aggravate these problems due to a large number of unknowns. In this article, an efficient numerical method based on MoM and a hierarchical matrix (H-matrix) algorithm is proposed to solve these problems. Numerical experiments demonstrate the efficiency and accuracy of the proposed method for the prediction of light scattering from plasmonic nanoarrays in multiple directions.
Comparison of Metrics for Shape Quality Evaluation of Textures Produced by Laser Structuring by Remelting (Waveshape)
Authors: Oreshkin Oleg , Platonov Alexander , Panov Daniil , Petrovskiy Victor
Published: April 2022

The study is focused on investigating approaches for assessing the texture shape deviation obtained by laser structuring by remelting (Waveshape). A number of metrics such as Fourier spectrum harmonic ratio, cross-correlation coefficient (reverse value), and spectral entropy are investigated in terms of surface-texture shape deviation estimation. The metrics are compared with each other by testing two hypotheses: determination of target-like shape of texture (closest to harmonic shape) and determination of texture presence on the cross-section. Spectral entropy has the best statistical indicators for both hypotheses (Matthews correlation coefficient is equal to 0.70 and 0.77, respectively). The reverse cross-correlation coefficient proved to be close in terms of statistical indicators (Matthews correlation coefficient is equal to 0.58 and 0.75 for the first and second hypothesis), but is able to estimate the shape similarity of regular texture independent on its type. The provided metrics of shape assessment are not limited to the texturing process, so the presented results can be used in a broad range of scientific fields.
Advances in Soft and Dry Electrodes for Wearable Health Monitoring Devices
Authors: Kim Hyeonseok , Kim Eugene , Choi Chanyeong , Yeo Woon-Hong
Published: April 2022

Electrophysiology signals are crucial health status indicators as they are related to all human activities. Current demands for mobile healthcare have driven considerable interest in developing skin-mounted electrodes for health monitoring. Silver-Silver chloride-based (Ag-/AgCl) wet electrodes, commonly used in conventional clinical practice, provide excellent signal quality, but cannot monitor long-term signals due to gel evaporation and skin irritation. Therefore, the focus has shifted to developing dry electrodes that can operate without gels and extra adhesives. Compared to conventional wet electrodes, dry ones offer various advantages in terms of ease of use, long-term stability, and biocompatibility. This review outlines a systematic summary of the latest research on high-performance soft and dry electrodes. In addition, we summarize recent developments in soft materials, biocompatible materials, manufacturing methods, strategies to promote physical adhesion, methods for higher breathability, and their applications in wearable biomedical devices. Finally, we discuss the developmental challenges and advantages of various dry electrodes, while suggesting research directions for future studies.
A Comparative Analysis of Printed Circuit Boards with Surface-Mounted and Embedded Components under Natural and Forced Convection
Authors: Korobkov Maksim , Vasilyev Fedor , Mozharov Vladimir
Published: April 2022

This article is dedicated to the research of the physical reliability of electronic devices. It consists of a comparative thermal analysis of the cooling efficiency of a surface-mounted and an embedded component on a printed circuit board. A simulated finite element model of heat distribution over a printed circuit board with a surface component was constructed. An experiment confirmed the objectivity of the modeling results. The component’s temperature was then analyzed depending on the installation method (surface and embedded) and the cooling method (natural and forced with varying airflow velocities). The results showed that the temperature of the embedded component was less than the temperature of the surface-mounted component under natural convection and, in most cases, under forced convection (with an airflow velocity of forced cooling under 16 ms).
Influence of ZnO Film Deposition Parameters on Piezoelectric Properties and Film-to-Substrate Adhesion on a GH4169 Superalloy Steel Substrate
Authors: Mo Guowei , Cui Yunxian , Yin Junwei , Gao Pengfei
Published: April 2022

ZnO film is widely used in the field of health monitoring sensors, which has high requirements for the piezoelectric coefficient and film-to-substrate adhesion of the ZnO film. In this study, ZnO thin films were grown on a GH4169 superalloy steel (GSS) substrate using magnetron sputtering, and the effects of the sputtering power, argon–oxygen ratio, and sputtering pressure on the piezoelectric coefficient and film-to-substrate adhesion were studied. The composition, microstructure, and crystal orientation of ZnO thin films deposited under different process parameters were analyzed using X-ray diffraction (XRD), a scanning electron microscope (SEM), and an energy spectrum analyzer (EDS). The piezoelectric coefficient d33 was measured using a piezoelectric coefficient measuring instrument. The critical value of adhesion between the film and substrate was measured using the scratch method. The results demonstrated that the ZnO films had the most desirable properties when the sputtering power was 150 W, the argon–oxygen ratio was 25:10, and the sputtering pressure was 0.7 Pa. The XRD results showed that the ZnO film samples had the strongest (002) crystal orientation at 2θ = 34.4°; the SEM photos showed that the film samples were flat and uniform; and the EDS composition analysis results showed that the composition was close to the theoretical value. The maximum d33 coefficient value was 5.12 pC/N, and the maximum value of film-to-substrate adhesion between the ZnO films and GSS substrate was 4220 mN.
Comparison of Vibration-Assisted Scratch Characteristics of SiC Polytypes (3C-, 4H- and 6H-SiC)
Authors: Lin Wuqing , Hu Zhongwei , Chen Yue , Zhang Yuqiang , Yu Yiqing , Xu Xipeng , Zhang Jie
Published: April 2022

Single-crystal silicon carbide (SiC) is widely used because of its excellent properties. However, SiC is a typical hard and brittle material, and there are many challenges in realizing its high efficiency and high-precision machining. Grinding is the main method used to achieve the high-efficiency processing of SiC, but the contradiction between processing quality and processing efficiency is prominent. Vibration-assisted grinding is an effective method to realize high-efficiency and precision machining of SiC. To reveal the vibration-assisted grinding mechanism of SiC, the vibration-assisted nano-scratch process is studied using the molecular dynamics method, and the material removal process and damage formation mechanism in the vibration-assisted scratch are analyzed. Aiming at the three main structural crystal types, 3C-, 4H- and 6H-SiC, scratch simulations were carried out. The vibration-assisted scratch characteristics of SiC polytypes were evaluated from the perspectives of scratch force and the amorphous layer. It was found that the effects of vibration-assisted scratch on different crystal structures of SiC differ, and 3C-SiC is quite different from 4H- and 6H-SiC. Through vibration-assisted scratch simulations under different scratch conditions and vibration characteristics, the influence laws for machining parameters and vibration characteristic parameters were explored. It was found that increasing the frequency and amplitude was beneficial for improving the machining effect. This provides a basis for vibration-assisted grinding technology to be used in the high-efficiency precision machining of SiC.
Optimization of Bacillus amyloliquefaciens BLB369 Culture Medium by Response Surface Methodology for Low Cost Production of Antifungal Activity
Authors: Zalila-Kolsi Imen , Kessentini Sameh , Tounsi Slim , Jamoussi Kaïs
Published: April 2022

Bacillus amyloliquefaciens BLB369 is an important plant growth-promoting bacterium, which produces antifungal compounds. A statistics-based experimental design was used to optimize a liquid culture medium using inexpensive substrates for increasing its antifungal activity. A Plackett–Burman design was first applied to elucidate medium components having significant effects on antifungal production. Then the steepest ascent method was employed to approach the experimental design space, followed by an application of central composite design. Three factors were retained (candy waste, peptone, and sodium chloride), and polynomial and original trigonometric models fitted the antifungal activity. The trigonometric model ensured a better fit. The contour and surface plots showed concentric increasing levels pointing out an optimized activity. Hence, the polynomial and trigonometric models showed a maximal antifungal activity of 251.9 (AU/mL) and 255.5 (AU/mL) for (19.17, 19.88, 3.75) (g/L) and (19.61, 20, 3.7) (g/L) of candy waste, peptone, and NaCl, respectively. This study provides a potential strategy for improving the fermentation of B. amyloliquefaciens BLB369 in low-cost media for large-scale industrial production.
Stratigraphy, Paleogeography and Depositional Setting of the K–Mg Salts in the Zechstein Group of Netherlands—Implications for the Development of Salt Caverns
Authors: Pichat Alexandre
Published: April 2022

The 1 km thick evaporitic Permian Zechstein group in the Netherlands is subdivided into 5 halite rich evaporitic sequences including K–Mg salts (polyhalite, kieserite, sylvite, carnallite and bischofite) for which the position in the Zechstein stratigraphy is still poorly constrained. Understanding the repartition of K–Mg salts is especially important for the development of salt caverns which require a salt as pure as possible in halite. By compiling well log and seismic data in the offshore and onshore domains of the Netherlands, regional cross-sections and isopach maps were performed in order to update the lithostratigraphy of the Zechstein group by including the K–Mg salts. Results enable (i) to propose paleogeographic maps representing the spatial repartition and the thickness variations of one to two K–Mg rich intervals in each evaporite cycle, (ii) to constrain the depositional setting of the different type of salts and the hydrological conditions which influenced the Zechstein stratigraphic architecture and (iii) to develop over the Netherlands risking maps assessing the risk of encountering K–Mg salts in salt pillows or salt diapirs eligible in term of depth and thickness for the development of salt caverns.
Host-Guest Inclusion Complexes of Natural Products and Nanosystems: Applications in the Development of Repellents
Authors: Pena Gueive Astur , da Costa Lopes Anna Sylmara , de Morais Sylvano Heleno Salgado , do Nascimento Lidiane Diniz , dos Santos Fábio Rogério Rodrigues , da Costa Kauê Santana , Alves Cláudio Nahum , Lameira Jerônimo
Published: April 2022

Repellents are compounds that prevent direct contact between the hosts and the arthropods that are vectors of diseases. Several studies have described the repellent activities of natural compounds obtained from essential oils. In addition, these chemical constituents have been pointed out as alternatives to conventional synthetic repellents due to their interesting residual protection and low toxicity to the environment. However, these compounds have been reported with short shelf life, in part, due to their volatile nature. Nanoencapsulation provides protection, stability, conservation, and controlled release for several compounds. Here, we review the most commonly used polymeric/lipid nanosystems applied in the encapsulation of small organic molecules obtained from essential oils that possess repellent activity, and we also explore the theoretical aspects related to the intermolecular interactions, thermal stability, and controlled release of the nanoencapsulated bioactive compounds.
Antibacterial and Wound-Healing Activities of Statistically Optimized Nitrofurazone- and Lidocaine-Loaded Silica Microspheres by the Box–Behnken Design
Authors: Khan Hafeez Ullah , Nasir Fahmeed , Maheen Safirah , Shafqat Syed Salman , Shah Shahid , Khames Ahmed , Ghoneim Mohammed M. , Abbas Ghulam , Shabbir Saleha , Abdelgawad Mohamed A. , Abourehab Mohammad A. S. , Irfan Amna , El Sisi Amani M.
Published: April 2022

In the current study, nitrofurazone- (NFZ) and lidocaine-loaded (LD) silica microspheres were fabricated to address pathological indications of skin infections. The microspheres were prepared by the sol–gel method applying the Box–Behnken design and evaluated for size distribution, morphology, zeta potential, physico-chemical compatibility, XRD, thermogravimetric analysis, antibacterial and cytotoxicity activities. The comparative in vitro drug release study of microspheres revealed a 30% release of NFZ and 33% of LD after 8 h. The microspheres showed 81% percentage yield (PY) and 71.9% entrapment efficiency. XRD patterns confirmed the entrapment of NFZ–LD in silica microspheres with a significant reduction in crystallinity of the drugs. Thermal and FTIR studies proved the absence of any profound interactions of the formulation ingredients. The smooth spherical microspheres had a −28 mV zeta potential and a 10–100 µm size distribution. In vitro antibacterial activities of the NFZ–LD microspheres showed an increased zone of inhibition compared to pure drug suspensions. The in vivo efficacy tested on rabbits showed a comparatively rapid wound healing with complete lack of skin irritation impact. The cytotoxicity studies revealed more acceptability of silica microspheres with negligible harm to cells. The study suggests that the NFZ- and LD-loaded silica microspheres would be an ideal system for accelerating and promoting rapid healing of various acute and chronic wounds.
In Vitro Investigation of the Impact of Bacterial–Fungal Interaction on Carbapenem-Resistant Klebsiella pneumoniae
Authors: Moubasher Hani , Elkholy Amani , Sherif May , Zahran Mariam , Elnagdy Sherif
Published: April 2022

Fungal–bacterial co-culturing is a potential technique for the production of secondary metabolites with antibacterial activity. Twenty-nine fungal species were screened in a co-culture with carbapenem-resistant Klebsiella pneumoniae at different temperatures. A temperature of 37 ° showed inhibition of bacterial growth. Antimicrobial susceptibility testing for K. pneumoniae was conducted to compare antibiotic resistance patterns before and after the co-culture. Genotypic comparison of the K. pneumonia was performed using next generation sequencing (NGS). It was shown that two out of five K. pneumoniae, with sequence type ST 101 isolates, lost bla-OXA48, bla-CTX-M-14, tir, strA and strB genes after the co-culture with Scopulariopsis brevicaulis fungus. The other three isolates (ST 383 and 147) were inhibited in the co-culture but did not show any changes in resistance. The total ethyl acetate extract of the fungal–bacterial co-culture was tested against K. pneumoniae using a disc diffusion method. The concentration of the crude extract was 0.97 mg/µL which resulted in total inhibition of the bacteria. Using chromatographic techniques, the purified compounds were identified as 11-octadecenoic acid, 2,4-Di-tert-butylphenol, 2,3-Butanediol and 9-octadecenamide. These were tested against K. pneumoniae using the well diffusion method at a concentration of 85 µg/µL which resulted in total inhibition of bacteria. The co-culture results indicated that bacteria under chemical stress showed variable responses and induced fungal secondary metabolites with antibacterial activities.
Thermo-Induced Fluorochromism in Two AIE Zinc Complexes: A Deep Insight into the Structure-Property Relationship
Authors: Diana Rosita , Caruso Ugo , Gentile Francesco Silvio , Di Costanzo Luigi , Musto Pellegrino , Panunzi Barbara
Published: April 2022

Solid-state emitters exhibiting mechano-fluorochromic or thermo-fluorochromic responses represent the foundation of smart tools for novel technological applications. Among fluorochromic (FC) materials, solid-state emissive coordination complexes offer a variety of fluorescence responses related to the dynamic of noncovalent metal-ligand coordination bonds. Relevant FC behaviour can result from the targeted choice of metal cation and ligands. Herein, we report the synthesis and characterization of two different colour emitters consisting of zinc complexes obtained from N,O bidentate ligands with different electron-withdrawing substituents. The two complexes are blue and orange solid-state fluorophores, respectively, highly responsive to thermal and mechanical stress. These emitters show a very different photoluminescent (PL) pattern as recorded before and after the annealing treatment. Through X-ray structural analysis combined with thermal analysis, infrared (IR) spectroscopy, PL, and DFT simulation we provide a comprehensive analysis of the structural feature involved in the fluorochromic response. Notably, we were able to correlate the on-off thermo-fluorochromism of the complexes with the structural rearrangement at the zinc coordination core.
A Molecular Study of Aspirin and Tenofovir Using Gold/Dextran Nanocomposites and Surface-Enhanced Raman Spectroscopy
Authors: Thobakgale Setumo Lebogang , Ombinda-Lemboumba Saturnin , Mthunzi-Kufa Patience
Published: April 2022

In this study, we show how surface enhanced Raman spectroscopy (SERS) can be used to monitor the molecular behaviour of aspirin and tenofovir as a means of screening medication for quality control purposes. Gold-coated slides combined with gold/dextran nanoaggregates were used to provide signal enhancement of the drugs using SERS. Aspirin (10% w/v) and tenofovir (20% v/v) were analysed in the presence of the nanomaterials to determine trends in molecular response to changes in gold/dextran concentrations. Qualitative analysis of the functional groups showed specific trends where the peak area increased with polarizability, electron density and decreased atomic radii. Steric hinderance effects also affected the trends in peak area due to the amount of gold/dextran nanoparticles in solution. Statistical analysis provided accurate and precise linear relationships (R2 = 0.99) for the ester and adenine functional groups of aspirin and tenofovir, respectively. From the above findings, the combined use of gold nano-scaffolds and gold/dextran nanomaterials amplified the Raman signal from the drugs to allow for systematic evaluation of their molecular properties. Although more experiments to correlate the findings are still needed, this SERS approach shows great potential as a screening method in the quality control of medications.
Molecular Dynamics Simulation for the Demulsification of O/W Emulsion under Pulsed Electric Field
Authors: Liu Shasha , Yuan Shiling , Zhang Heng
Published: April 2022

A bidirectional pulsed electric field (BPEF) method is considered a simple and novel technique to demulsify O/W emulsions. In this paper, molecular dynamics simulation was used to investigate the transformation and aggregation behavior of oil droplets in O/W emulsion under BPEF. Then, the effect of surfactant (sodium dodecyl sulfate, SDS) on the demulsification of O/W emulsion was investigated. The simulation results showed that the oil droplets transformed and moved along the direction of the electric field. SDS molecules can shorten the aggregation time of oil droplets in O/W emulsion. The electrostatic potential distribution on the surface of the oil droplet, the elongation length of the oil droplets, and the mean square displacement (MSD) of SDS and asphaltene molecules under an electric field were calculated to explain the aggregation of oil droplets under the simulated pulsed electric field. The simulation also showed that the two oil droplets with opposite charges have no obvious effect on the aggregation of the oil droplets. However, van der Waals interactions between oil droplets was the main factor in the aggregation.
Manipulating Reaction Energy Coordinate Landscape of Mechanochemical Diaza-Cope Rearrangement
Authors: Cheng Tingting , Ma Wenxian , Luo Hao , Ye Yangzhi , Yan KaKing
Published: April 2022

Chiral vicinal diamines, a unique class of optically-active building blocks, play a crucial role in material design, pharmaceutical, and catalysis. Traditionally, their syntheses are all solvent-based approaches, which make organic solvent an indispensable part of their production. As part of our program aiming to develop chemical processes with reduced carbon footprints, we recently reported a highly practical and environmentally-friendly synthetic route to chiral vicinal diamines by solvent-free mechanochemical diaza-Cope rearrangement. We herein showed that a new protocol by co-milling with common laboratory solid additives, such as silica gel, can significantly enhance the efficiency of the reaction, compared to reactions in the absence of additives. One possible explanation is the Lewis acidic nature of additives that accelerates a key Schiff base formation step. Reaction monitoring experiments tracing all the reaction species, including reactants, intermediates, and product, suggested that the reaction profile is distinctly different from ball-milling reactions without additives. Collectively, this work demonstrated that additive effect is a powerful tool to manipulate a reaction pathway in mechanochemical diazo-Cope rearrangement pathway, and this is expected to find broad interest in organic synthesis using mechanical force as an energy input.
Development and Application of an LC-MS/MS Untargeted Exposomics Method with a Separated Pooled Quality Control Strategy
Authors: Frigerio Gianfranco , Moruzzi Camilla , Mercadante Rosa , Schymanski Emma L. , Fustinoni Silvia
Published: April 2022

Pooled quality controls (QCs) are usually implemented within untargeted methods to improve the quality of datasets by removing features either not detected or not reproducible. However, this approach can be limiting in exposomics studies conducted on groups of exposed and nonexposed subjects, as compounds present at low levels only in exposed subjects can be diluted and thus not detected in the pooled QC. The aim of this work is to develop and apply an untargeted workflow for human biomonitoring in urine samples, implementing a novel separated approach for preparing pooled quality controls. An LC-MS/MS workflow was developed and applied to a case study of smoking and non-smoking subjects. Three different pooled quality controls were prepared: mixing an aliquot from every sample (QC-T), only from non-smokers (QC-NS), and only from smokers (QC-S). The feature tables were filtered using QC-T (T-feature list), QC-S, and QC-NS, separately. The last two feature lists were merged (SNS-feature list). A higher number of features was obtained with the SNS-feature list than the T-feature list, resulting in identification of a higher number of biologically significant compounds. The separated pooled QC strategy implemented can improve the nontargeted human biomonitoring for groups of exposed and nonexposed subjects.
The Main Structural Unit Elucidation and Immunomodulatory Activity In Vitro of a Selenium-Enriched Polysaccharide Produced by Pleurotus ostreatus
Authors: Wang De , Wang Jiahui , Liu Hui , Liu Meng , Yang Yanjing , Zhong Shian
Published: April 2022

In recent years, the structure of selenium-enriched polysaccharides and their application in immunomodulation have attracted much attention. In previous studies, we extracted and purified a novel selenium-enriched Pleurotus ostreatus polysaccharide called Se-POP-21, but its structure and immunomodulatory activity were still unclear. In this study, the main structural unit formula of Se-POP-21 was characterized by methylation analysis and an NMR experiment. The results showed that the backbone of Se-POP-21 was →[2,6)-α-D-Galp-(1→6)-α-D-Galp-(1]4→2,4)-β-L-Arap-(1→[2,6)-α-D-Galp-(1→6)-α-D-Galp-(1]4→, branched chain of β-D-Manp-(1→ and β-D-Manp-(1→4)-β-L-Arap-(1→ connected with →2,6)-α-D-Galp-(1→ and →2,4)-β-L-Arap-(1→,respectively, through the O-2 bond. In vitro cell experiments indicated that Se-POP-21 could significantly enhance the proliferation and phagocytosis of RAW264.7 cells, upregulate the expression of costimulatory molecules CD80/CD86, and promote RAW264.7 cells to secrete NO, ROS, TNF-α, IL-1β, and IL-6 by activating the NF-κB protein. The results of this study indicate that Se-POP-21 can effectively activate RAW264.7 cells. Thus, it has the potential to be used in immunomodulatory drugs or functional foods.
Explorations on Thermodynamic and Kinetic Performances of Various Cationic Exchange Durations for Synthetic Clinoptilolite
Authors: Wang Keling , Jia Bingying , Li Yehong , Sun Jihong , Wu Xia
Published: April 2022

Various cation–exchanged clinoptilolites (M–CPs, M = Li+, Cs+, Ca2+, Sr2+) were prepared, and their exchanged thermodynamic (and kinetic) properties and adsorption performances for CH4, N2, and CO2 were investigated. The results demonstrated that the relative crystallinity of M–CPS decreased with the increase of exchange times. Their chemisorbed water weight loss gradually increased with the increasing exchange times, except that of Cs–x–CP. The ΔrGmθ values of exchange process of Li+, Cs+, Ca2+, or Sr2 presented the increased trend with the enhanced exchange times, but they decreased as the temperature increased. The negative ΔrGmθ values and the positive ΔrHmθ and ΔrSmθ values suggested that the exchanged procedure belonged to spontaneous, endothermic, and entropy-increasing behaviors; their kinetic performances followed a pseudo–second–order model. However, the calculated Ea values of exchange process showed the increased tendencies with the enhanced exchange times, indicating that the exchange process became more difficult. Finally, the preliminary adsorption results indicated that the maximum adsorption amount at 273 K and 1 bar was 0.51 mmol/g of CH4 and 0.38 mmol/g of N2 by (Na, K)–CP, and 2.32 mmol/g of CO2 by Li–6–CP.
Computational Insights and In Vitro Validation of Antibacterial Potential of Shikimate Pathway-Derived Phenolic Acids as NorA Efflux Pump Inhibitors
Authors: Singh Karishma , Coopoosamy Roger M. , Gumede Njabulo J. , Sabiu Saheed
Published: April 2022

The expression of the efflux pump systems is the most important mechanism of antibiotic resistance in bacteria, as it contributes to reduced concentration and the subsequent inactivity of administered antibiotics. NorA is one of the most studied antibacterial targets used as a model for efflux-mediated resistance. The present study evaluated shikimate pathway-derived phenolic acids against NorA (PDB ID: 1PW4) as a druggable target in antibacterial therapy using in silico modelling and in vitro methods. Of the 22 compounds evaluated, sinapic acid (−9.0 kcal/mol) and p-coumaric acid (−6.3 kcal/mol) had the best and most prominent affinity for NorA relative to ciprofloxacin, a reference standard (−4.9 kcal/mol). A further probe into the structural stability and flexibility of the resulting NorA-phenolic acids complexes through molecular dynamic simulations over a 100 ns period revealed p-coumaric acid as the best inhibitor of NorA relative to the reference standard. In addition, both phenolic acids formed H-bonds with TYR 76, a crucial residue implicated in NorA efflux pump inhibition. Furthermore, the phenolic acids demonstrated favourable drug likeliness and conformed to Lipinski’s rule of five for ADME properties. For the in vitro evaluation, the phenolic acids had MIC values in the range 31.2 to 62.5 μg/mL against S. aureus, and E. coli, and there was an overall reduction in MIC following their combination with ciprofloxacin. Taken together, the findings from both the in silico and in vitro evaluations in this study have demonstrated high affinity of p-coumaric acid towards NorA and could be suggestive of its exploration as a novel NorA efflux pump inhibitor.
Preparation, Characterization of ZnTiO3/ZnO Composite Materials and Their Photocatalytic Performance
Authors: Tang Mao , Lu Shiji , He Lili , Zhu Xiaodong , Feng Wei , Zhang Wanming
Published: April 2022

With zinc acetate and butyl titanate as raw materials, pure ZnO and ZnTiO3/ZnO composite photocatalysts were synthesized by a sol–gel method and calcined at 550 °C. The crystal structure, morphology, surface area, optical property, and element valence states of samples were characterized and the photocatalytic activity of the prepared photocatalysts were assessed by the degradation of rhodamine B. Results show that the crystal structure of ZnO is a hexagonal wurtzite phase with a band gap of 3.20 eV. When the Zn/Ti molar ratio reaches 0.2, ZnTiO3 phase appears and ZnTiO3/ZnO composite forms, which advances the transfer of photogenerated charges. ZnTiO3/ZnO (Ti/Zn = 0.2) exhibits the highest photocatalytic activity, and the degradation degree of RhB reaches 99% after 60 min, which is higher than that of pure ZnO (90%). An exorbitant Ti/Zn molar ratio will reduce the crystallinity and form more amorphous components, which is not conducive to photocatalytic performance. Therefore, when the Ti/Zn molar ratio exceeds 0.2, the photocatalytic activities of ZnTiO3/ZnO composites decrease.
3D Flower-like Tin Monosulfide/Carbon Nanocomposite Anodes for Sodium-Ion Batteries
Authors: Chae Changju , Jeong Sunho
Published: April 2022

The nanostructured tin monosulfide/carbon composites were synthesized by a simple wet chemical synthesis approach. It was revealed that the 3D flower-like tin monosulfide nanoparticles are usable as an active anode material for sodium-ion batteries, exhibiting a specific capacity of 480.4 mAh/g. The 3D flower-like tin monosulfide nanoparticles were wrapped with reduced graphene oxide sheets by a solvothermal heterogeneous synthetic method. By incorporating the reduced graphene oxide sheets as a mechanically flexible and electrically conductive additive, a specific capacity of 633.2 mAh/g was obtained from tin monosulfide/carbon nanocomposite anodes, providing an excellent rate capability even at a high current density condition of 5000 mA/g.
Improving the Chemical Stability of Al Alloy through the Densification of the Alumina Layer Assisted by SiF62− Anion Hydrolysis
Authors: Kaseem Mosab , Dikici Burak , Liu Hongfei
Published: April 2022

In this work, a high-density alumina layer with high chemical stability was successfully developed by controlling the hydrolysis of hexafluorosilicate (SiF62−) anions through the addition of various concentrations of sodium citrate (SCi) into the electrolyte of plasma electrolysis (PE). To achieve this aim, the substrate samples were anodized in alkaline aluminate–SiF62−-based electrolytes with 0, 5, and 10 g/L of SCi. The presence of SCi anions in the electrolyte led to the formation of a thick adsorbed electrochemical double layer (EDL) on the substrate surface. The EDL not only affected the movement of SiF62− anions towards the anode but also influenced their hydrolysis reaction, which in turn led to a controllable sealing of structural defects with the hydrolysis products, namely SiO2 and AlF3. Among three different oxide layers, the oxide layer obtained from the electrolyte with 5 g/L SCi showed the highest chemical stability in a corrosive solution, which was linked to the fact that a considerable increase in the compactness of the oxide layers was obtained by the incorporation of SiO2 and AlF3. The mechanism underlying the effects of SCi on triggering the hydrolysis of SiF62− anions and factors affecting chemical stability are discussed based on the experimental data and computational analysis.
X-ray Diffraction Imaging of Deformations in Thin Films and Nano-Objects
Authors: Thomas Olivier , Labat Stéphane , Cornelius Thomas , Richard Marie-Ingrid
Published: April 2022

The quantification and localization of elastic strains and defects in crystals are necessary to control and predict the functioning of materials. The X-ray imaging of strains has made very impressive progress in recent years. On the one hand, progress in optical elements for focusing X-rays now makes it possible to carry out X-ray diffraction mapping with a resolution in the 50–100 nm range, while lensless imaging techniques reach a typical resolution of 5–10 nm. This continuous evolution is also a consequence of the development of new two-dimensional detectors with hybrid pixels whose dynamics, reading speed and low noise level have revolutionized measurement strategies. In addition, a new accelerator ring concept (HMBA network: hybrid multi-bend achromat lattice) is allowing a very significant increase (a factor of 100) in the brilliance and coherent flux of synchrotron radiation facilities, thanks to the reduction in the horizontal size of the source. This review is intended as a progress report in a rapidly evolving field. The next ten years should allow the emergence of three-dimensional imaging methods of strains that are fast enough to follow, in situ, the evolution of a material under stress or during a transition. Handling massive amounts of data will not be the least of the challenges.
Nanocarriers for Drug Delivery: An Overview with Emphasis on Vitamin D and K Transportation
Authors: Crintea Andreea , Dutu Alina Gabriela , Sovrea Alina , Constantin Anne-Marie , Samasca Gabriel , Masalar Aurelian Lucian , Ifju Brigitta , Linga Eugen , Neamti Lidia , Tranca Rares Andrei , Fekete Zsolt , Silaghi Ciprian Nicolae , Craciun Alexandra Marioara
Published: April 2022

Mounting evidence shows that supplementation with vitamin D and K or their analogs induces beneficial effects in various diseases, e.g., osteoarticular, cardiovascular, or carcinogenesis. The use of drugs delivery systems via organic and inorganic nanocarriers increases the bioavailability of vitamins and analogs, enhancing their cellular delivery and effects. The nanotechnology-based dietary supplements and drugs produced by the food and pharmaceutical industries overcome the issues associated with vitamin administration, such as stability, absorption or low bioavailability. Consequently, there is a continuous interest in optimizing the carriers’ systems in order to make them more efficient and specific for the targeted tissue. In this pioneer review, we try to circumscribe the most relevant aspects related to nanocarriers for drug delivery, compare different types of nanoparticles for vitamin D and K transportation, and critically address their benefits and disadvantages.