bluuebunny/crossref_metadata_2025 huggingface dataset:
Indigo Carmine Binding to Cu(II) in Aqueous Solution and Solid State: Full Structural Characterization Using NMR, FTIR and UV/Vis Spectroscopies and DFT Calculations
Authors: Braz Sofia , Justino Licínia L. G. , Ramos M. Luísa , Fausto Rui
Published: July 2024

The food industry uses indigo carmine (IC) extensively as a blue colorant to make processed food for young children and the general population more attractive. Given that IC can act as a ligand, this raises concerns about its interactions with essential metal ions in the human body. In view of this interest, in the present investigation, the copper(II)/indigo carmine system was thoroughly investigated in aqueous solution and in the solid state, and the detailed structural characterization of the complexes formed between copper(II) and the ligand was performed using spectroscopic methods, complemented with DFT and TD-DFT calculations. NMR and UV/Vis absorption spectroscopy studies of the ligand in the presence of copper(II) show changes that clearly reveal strong complexation. The results point to the formation of complexes of 1:1, 1:2 and 2:1 Cu(II)/IC stoichiometry in aqueous solution, favored in the pH range 6–10 and stable over time. DFT calculations indicate that the coordination of the ligand to the metal occurs through the adjacent carbonyl and amine groups and that the 1:1 and the 2:1 complexes have distorted tetrahedral metal centers, while the 1:2 structure is five-coordinate with a square pyramidal geometry. FTIR results, together with EDS data and DFT calculations, established that the complex obtained in the solid state likely consists of a polymeric arrangement involving repetition of the 1:2 complex unit. These results are relevant in the context of the study of the toxicity of IC and provide crucial data for future studies of its physiological effects. Although the general population does not normally exceed the maximum recommended daily intake, young children are highly exposed to products containing IC and can easily exceed the recommended dose. It is, therefore, extremely important to understand the interactions between the dye and the various metal ions present in the human body, copper(II) being one of the most relevant due to its essential nature and, as shown in this article, the high stability of the complexes it forms with IC at physiological pH.
The Impact of Chemical Modifications on the Interferon-Inducing and Antiproliferative Activity of Short Double-Stranded Immunostimulating RNA
Authors: Bishani Ali , Meschaninova Mariya I. , Zenkova Marina A. , Chernolovskaya Elena L.
Published: July 2024

A short 19 bp dsRNA with 3′-trinucleotide overhangs acting as immunostimulating RNA (isRNA) demonstrated strong antiproliferative action against cancer cells, immunostimulatory activity through activation of cytokines and Type-I IFN secretion, as well as anti-tumor and anti-metastatic effects in vivo. The aim of this study was to determine the tolerance of chemical modifications (2′-F, 2′-OMe, PS, cholesterol, and amino acids) located at different positions within this isRNA to its ability to activate the innate immune system. The obtained duplexes were tested in vivo for their ability to activate the synthesis of interferon-α in mice, and in tumor cell cultures for their ability to inhibit their proliferation. The obtained data show that chemical modifications in the composition of isRNA have different effects on its individual functions, including interferon-inducing and antiproliferative effects. The effect of modifications depends not only on the type of modification but also on its location and the surrounding context of the modifications. This study made it possible to identify leader patterns of modifications that enhance the properties of isRNA: F2/F2 and F2_S/F2 for interferon-inducing activity, as well as F2_S5/F2_S5, F2-NH2/F2-NH2, and Ch-F2/Ch-F2 for antiproliferative action. These modifications can improve the pharmacokinetic and pharmacodynamic properties, as well as increase the specificity of isRNA action to obtain the desired effect.
Bioactive Properties and Chemical Composition of Wild Edible Species
Authors: Petropoulos Spyridon A.
Published: July 2024

Wild edible species are usually collected from the wild, and they have been included in the human diet beyond the advent of agriculture, as confirmed by several ethnobotanical surveys [...]
Assessing the Effects of Thiazole-Carboxamide Derivatives on the Biophysical Properties of AMPA Receptor Complexes as a Potential Neuroprotective Agent
Authors: Qneibi Mohammad , Hawash Mohammed , Bdir Sosana , Bdair Mohammad , Aldwaik Samia Ammar
Published: July 2024

An optimal balance between excitatory and inhibitory transmission in the central nervous system provides essential neurotransmission for good functioning of the neurons. In the neurology field, a disturbed balance can lead to neurological diseases like epilepsy, Alzheimer’s, and Autism. One of the critical agents mediating excitatory neurotransmission is α-amino-3-hydroxy-5-methylisoxazole-4-propionic acid receptors, which are concerned with synaptic plasticity, memory, and learning. An imbalance in neurotransmission finally results in excitotoxicity and neurological pathologies that should be corrected through specific compounds. Hence, the current study will prove to be an evaluation of new thiazole-carboxamide derivatives concerning AMPAR-modulating activity and extended medicinal potential. In the current project, five previously synthesized thiazole-carboxamide derivatives, i.e., TC-1 to TC-5, were used to interact with the AMPARs expressed in HEK293T cells, which overexpress different subunits of the AMPAR. Patch-clamp analysis was carried out while the effect of the drugs on AMPAR-mediated currents was followed with a particular emphasis on the kinetics of inhibition, desensitization, and deactivation. All tested TC compounds, at all subunits, showed potent inhibition of AMPAR-mediated currents, with TC-2 being the most powerful for all subunits. These compounds shifted the receptor kinetics efficiently, mainly enhancing the deactivation rates, and hence acted as a surrogate for their neuroprotective potentials. Additionally, recently published structure–activity relationship studies identified particular substituent groups as necessary for improving the pharmacologic profiles of these compounds. In this regard, thiazole-carboxamide derivatives, particularly those classified as TC-2, have become essential negative allosteric modulators of AMPAR function and potential therapeutics in neurological disturbances underlain by the dysregulation of excitatory neurotransmission. Given their therapeutic effectiveness and safety profiles, these in vivo studies need to be further validated, although computational modeling can be further developed for drug design and selectivity. This will open possibilities for new drug-like AMPAR negative allosteric modulators with applications at the clinical level toward neurology.
In Silico Methods for the Discovery of Kv7.2/7.3 Channels Modulators: A Comprehensive Review
Authors: Stagno Claudio , Mancuso Francesca , Ciaglia Tania , Ostacolo Carmine , Piperno Anna , Iraci Nunzio , Micale Nicola
Published: July 2024

The growing interest in Kv7.2/7.3 agonists originates from the involvement of these channels in several brain hyperexcitability disorders. In particular, Kv7.2/7.3 mutants have been clearly associated with epileptic encephalopathies (DEEs) as well as with a spectrum of focal epilepsy disorders, often associated with developmental plateauing or regression. Nevertheless, there is a lack of available therapeutic options, considering that retigabine, the only molecule used in clinic as a broad-spectrum Kv7 agonist, has been withdrawn from the market in late 2016. This is why several efforts have been made both by both academia and industry in the search for suitable chemotypes acting as Kv7.2/7.3 agonists. In this context, in silico methods have played a major role, since the precise structures of different Kv7 homotetramers have been only recently disclosed. In the present review, the computational methods used for the design of Kv.7.2/7.3 small molecule agonists and the underlying medicinal chemistry are discussed in the context of their biological and structure-function properties.
Widely Targeted Metabolomic Analysis Reveals the Improvement in Panax notoginseng Triterpenoids Triggered by Arbuscular Mycorrhizal Fungi via UPLC–ESI–MS/MS
Authors: Zhang Xing-Kai , Wu Yue , Long Xian-Nv , You Xiao-Xu , Chen Di , Bi Yue , He Sen , Cao Guan-Hua
Published: July 2024

Panax notoginseng is a highly valued perennial medicinal herb in China and is widely used in clinical treatments. The main purpose of this study was to elucidate the changes in the composition of P. notoginseng saponins (PNSs), which are the main bioactive substances, triggered by arbuscular mycorrhizal fungi (AMF) via ultrahigh-performance liquid chromatography–electrospray ionization–tandem mass spectrometry (UPLC–ESI–MS/MS). A total of 202 putative terpenoid metabolites were detected, of which 150 triterpene glycosides were identified, accounting for 74.26% of the total. Correlation analysis, principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS–DA) of the metabolites revealed that the samples treated with AMF (group Ce) could be clearly separated from the CK samples. In total, 49 differential terpene metabolites were identified between the Ce and CK groups, of which 38 and 11 metabolites were upregulated and downregulated, respectively, and most of the upregulated differentially abundant metabolites were mainly triterpene glycosides. The relative abundances of the two major notoginsenosides (MNs), ginsenosides Rd and Re, and 13 rare notoginsenosides (RNs), significantly increased. The differential saponins, especially RNs, were more easily clustered into one branch and had a high positive correlation. It could be concluded that the biosynthesis and accumulation of some RNs share the same pathways as those triggered by AMF. This study provides a new way to obtain more notoginsenoside resources, particularly RNs, and sheds new light on the scientization and rationalization of the use of AMF agents in the ecological planting of medicinal plants.
Recent Progress in Solid-State Room Temperature Afterglow Based on Pure Organic Small Molecules
Authors: Shen Xin , Wu Wanhua , Yang Cheng
Published: July 2024

Organic room temperature afterglow (ORTA) can be categorized into two key mechanisms: continuous thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP), both of which involve a triplet excited state. However, triplet excited states are easily quenched by non-radiative transitions due to oxygen and molecular vibrations. Solid-phase systems provide a conducive environment for triplet excitons due to constrained molecular motion and limited oxygen permeation within closely packed molecules. The stimulated triplet state tends to release energy through radiative transitions. Despite numerous reports on RTP in solid-phase systems in recent years, the complexity of these systems precludes the formulation of a universal theory to elucidate the underlying principles. Several strategies for achieving ORTA luminescence in the solid phase have been developed, encompassing crystallization, polymer host-guest doping, and small molecule host-guest doping. Many of these systems exhibit luminescent responses to various physical stimuli, including light stimulation, mechanical stimuli, and solvent vapor exposure. The appearance of these intriguing luminescent phenomena in solid-phase systems underscores their significant potential applications in areas such as light sensing, biological imaging, and information security.
Exploring the Structural and Electronic Properties of Niobium Carbide Clusters: A Density Functional Theory Study
Authors: Li Hui-Fang , Wang Huai-Qian , Zhang Yu-Kun
Published: July 2024

This paper systematically investigates the structure, stability, and electronic properties of niobium carbide clusters, NbmCn (m = 5, 6; n = 1–7), using density functional theory. Nb5C2 and Nb5C6 possess higher dissociation energies and second-order difference energies, indicating that they have higher thermodynamic stability. Moreover, ab initio molecular dynamics (AIMD) simulations are used to demonstrate the thermal stability of these structures. The analysis of the density of states indicates that the molecular orbitals of NbmCn (m = 5, 6; n = 1–7) are primarily contributed by niobium atoms, with carbon atoms having a smaller contribution. The composition of the frontier molecular orbitals reveals that niobium atoms contribute approximately 73.1% to 99.8% to NbmCn clusters, while carbon atoms contribute about 0.2% to 26.9%.
Encapsulation of Imidazole into Ce-Modified Mesoporous KIT-6 for High Anhydrous Proton Conductivity
Authors: Tabero Agata , Jankowska Aldona , Ostrowski Adam , Janiszewska Ewa , Kowalska-Kuś Jolanta , Held Agnieszka , Kowalak Stanisław
Published: July 2024

Imidazole molecules entrapped in porous materials can exhibit high and stable proton conductivity suitable for elevated temperature (>373 K) fuel cell applications. In this study, new anhydrous proton conductors based on imidazole and mesoporous KIT-6 were prepared. To explore the impact of the acidic nature of the porous matrix on proton conduction, a series of KIT-6 materials with varying Si/Al ratios and pure silica materials were synthesized. These materials were additionally modified with cerium atoms to enhance their Brønsted acidity. TPD-NH3 and esterification model reaction confirmed that incorporating aluminum into the silica framework and subsequent modification with cerium atoms generated additional acidic sites. UV-Vis and XPS identified the presence of Ce3+ and Ce4+ in the KIT-6 materials, indicating that high-temperature treatment after cerium introduction may lead to partial cerium incorporation into the framework. EIS studies demonstrated that dispersing imidazole within the KIT-6 matrices resulted in composites showing high proton conductivity over a wide temperature range (300–393 K). The presence of weak acidic centers, particularly Brønsted sites, was found to be beneficial for achieving high conductivity. Cerium-modified composites exhibited conductivity surpassing that of molten imidazole, with the highest conductivity (1.13 × 10−3 S/cm at 393 K) recorded under anhydrous conditions for Ce-KIT-6. Furthermore, all tested composites maintained high stability over multiple heating and cooling cycles.
The Discovery, Molecular Cloning, and Characterization of Dextransucrase LmDexA and Its Active Truncated Mutant from Leuconostoc mesenteroides NN710
Authors: Zuo Xiaoqiong , Pan Lixia , Zhang Wenchao , Zhu Jing , Qin Yan , Xu Xiuying , Wang Qingyan
Published: July 2024

Dextransucrases play a crucial role in the production of dextran from economical sucrose; therefore, there is a pressing demand to explore novel dextransucrases with better performance. This study characterized a dextransucrase enzyme, LmDexA, which was identified from the Leuconostoc mesenteroides NN710. This bacterium was isolated from the soil of growing dragon fruit in Guangxi province, China. We successfully constructed six different N-terminal truncated variants through sequential analysis. Additionally, a truncated variant, ΔN190LmDexA, was constructed by removing the 190 amino acids fragment from the N-terminal. This truncated variant was then successfully expressed heterologously in Escherichia coli and purified. The purified ΔN190LmDexA demonstrated optimal hydrolysis activity at a pH of 5.6 and a temperature of 30 °C. Its maximum specific activity was measured to be 126.13 U/mg, with a Km of 13.7 mM. Results demonstrated a significant improvement in the heterologous expression level and total enzyme activity of ΔN190LmDexA. ΔN190LmDexA exhibited both hydrolytic and transsaccharolytic enzymatic activities. When sucrose was used as the substrate, it primarily produced high-molecular-weight dextran (>400 kDa). However, upon the addition of maltose as a receptor, it resulted in the production of a significant amount of oligosaccharides. Our results can provide valuable information for enhancing the characteristics of recombinant dextransucrase and potentially converting sucrose into high-value-added dextran and oligosaccharides.
Insights into the Role of Vitamin D in the Prevention and Control of Cancer and Other Chronic Noncommunicable Diseases: Shedding Further Light on a Captivating Subject
Authors: Martin-Gorgojo Alejandro , Martin-Moreno Jose M.
Published: July 2024

Vitamin D is a hormone that humans can synthesize upon sun exposure or through a balanced and healthy diet, including vitamin D-rich foods or supplements [...]
Formulation Development of Meloxicam Binary Ethosomal Hydrogel for Topical Delivery: In Vitro and In Vivo Assessment
Authors: Al-Ameri Ahdaq Ali Faisal , Al-Gawhari Fatima Jalal
Published: July 2024

The article aimed to formulate an MLX binary ethosome hydrogel for topical delivery to escalate MLX solubility, facilitate dermal permeation, avoid systemic adverse events, and compare the permeation flux and efficacy with the classical type. MLX ethosomes were prepared using the hot method according to the Box–Behnken experimental design. The formulation was implemented according to 16 design formulas with four center points. Independent variables were (soya lecithin, ethanol, and propylene glycol concentrations) and dependent variables (vesicle size, dispersity index, encapsulation efficiency, and zeta potential). The design suggested the optimized formula (MLX–Ethos–OF) with the highest desirability to perform the best responses formulated and validated. It demonstrates a 169 nm vesicle size, 0.2 dispersity index, 83.1 EE%, and −42.76 mV good zeta potential. MLX–Ethos–OF shows an amorphous form in PXRD and a high in vitro drug release of >90% over 7 h by diffusion and erosion mechanism. MLX–Ethos–OF hyaluronic acid hydrogel was fabricated and assessed. It shows an elegant physical appearance, shear thinning system rheological behavior, good spreadability, and skin-applicable pH value. The ex vivo permeation profile shows a flux rate of 70.45 μg/cm2/h over 12 h. The in vivo anti-inflammatory effect was 53.2% ± 1.3 over 5 h. compared with a 10.42 flux rate and 43% inflammatory inhibition of the classical ethosomal type. The conclusion is that binary ethosome is highly efficient for MLX local delivery rather than classical type.
Proclus on ἕνωσις: Knowing the One by the One in the Soul
Authors: Tu Van
Published: July 2024

At Plato’s insistence to become as godlike as one can, the Neoplatonists seek their salvation in union with the first principle they call the One, identifying this union as the highest end of philosophy. As with all aspirations, the transition from theoretical ideal to practical implementation remains a perennial problem: how is it possible for a person, as a mere mortal, to leave the person’s confined ontological station to unite with the divine, transcendent first principle? This paper is an attempt to reconstruct Proclus’ highly distinctive answer to this question of enormous importance through a close examination of his development of the late Neoplatonic notion of the One in the soul (τὸ ἐν ἡμῖν ἓν).
Enhanced Discrete Wavelet Transform–Non-Local Means for Multimode Fiber Optic Vibration Signal
Authors: Peng Zixuan , Yu Kaimin , Zhang Yuanfang , Zhu Peibin , Chen Wen , Hao Jianzhong
Published: July 2024

Real-time monitoring of heartbeat signals using multimode fiber optic microvibration sensing technology is crucial for diagnosing cardiovascular diseases, but the heartbeat signals are very weak and susceptible to noise interference, leading to inaccurate diagnostic results. In this paper, a combined enhanced discrete wavelet transform (DWT) and non-local mean estimation (NLM) denoising method is proposed to remove noise from heartbeat signals, which adaptively determines the filtering parameters of the DWT-NLM composite method using objective noise reduction quality assessment metrics by denoising different ECG signals from multiple databases with the addition of additive Gaussian white noise (AGW) with different signal-to-noise ratios (SNRs). The noise reduction results are compared with those of NLM, enhanced DWT, and conventional DWT combined with NLM method. The results show that the output SNR of the proposed method is significantly higher than the other methods compared in the range of −5 to 25 dB input SNR. Further, the proposed method is employed for noise reduction of heartbeat signals measured by fiber optic microvibration sensing. It is worth mentioning that the proposed method does not need to obtain the exact noise level, but only the adaptive filtering parameters based on the autocorrelation nature of the denoised signal. This work greatly improves the signal quality of the multimode fiber microvibration sensing system and helps to improve the diagnostic accuracy.
With Blue Light against Biofilms: Berberine as Natural Photosensitizer for Photodynamic Inactivation of Human Pathogens
Authors: Wimmer Annette , Glueck Michael , Liu Jun , Fefer Michael , Plaetzer Kristjan
Published: July 2024

Evolving antibiotic resistance of bacteria is a prevailing global challenge in health care and requires the development of safe and efficient alternatives to classic antibiotics. Photodynamic Inactivation (PDI) has proven to be a promising alternative for treatment of a broad range of microorganisms. Photodynamic Inactivation uses photoactive molecules that generate reactive oxygen species (ROS) upon illumination and in the presence of oxygen, which immediately kill pathogenic target organisms. Relevant photoactive properties are provided by berberine. Originally extracted from Barberry (Berberis vulgaris), it is a natural compound widely used in Traditional Chinese Medicine for its antimicrobial and anti-inflammatory effects. With this study, we demonstrated the potential of berberine chloride hydrate (Ber) as a photosensitizer for PDI of important human pathogens, Gram(+) Staphylococcus capitis subsp. capitis, Gram(+) Staphylococcus aureus, and Gram(−) Escherichia coli. In vitro experiments on planktonic and biofilm cultures were conducted focusing on Ber activated with visible light in the blue wavelength range. The number of planktonic S. capitis cells was reduced by 7 log10 steps using 100 µM Ber (5 min incubation, illumination with 435 nm LED array, radiant exposure 25 J/cm2). For an antibacterial effect of 4 log10 steps, static S. capitis biofilms required 1 mM Ber, a drug-to-light interval of 60 min, and illumination with 100 J/cm2. Almost all planktonic cells of Staphylococcus aureus could be photokilled using 100 µM Ber (drug-to-light interval of 30 min, radiant exposure 25 J/cm2). Biofilms of S. aureus could be phototreated (3 log10 steps inactivation) when using 1 mM Ber incubated for 5 min and photoactivated with 100 J/cm2. The study is highlighted by the proof that PDI treatment using Ber showed an antibacterial effect on Gram(−) E. coli. Planktonic cells could be reduced by 3 log10 steps with 100 µM Ber (5 min incubation, 435 nm, 25 J/cm2). With 5 mM ethylenediamine tetraacetic acid disodium salt dihydrate (Na2EDTA) or 1.2% polyaspartic acid (PASA) in addition, a relative inactivation of 4 log10 steps and 7 log10 steps, respectively, was detectable. Furthermore, we showed that an antibacterial effect of 3.4 log10 towards E. coli biofilms was given when using 1 mM Ber (5 min incubation, 435 nm, 100 J/cm2). These results underscore the significance of PDI-treatment with Ber as a natural compound in combination with blue light as valuable antimicrobial application.
Biostimulant and Arbuscular Mycorrhizae Application on Four Major Biomass Crops as the Base of Phytomanagement Strategies in Metal-Contaminated Soils
Authors: Peroni Pietro , Liu Qiao , Lizarazu Walter Zegada , Xue Shuai , Yi Zili , Von Cossel Moritz , Mastroberardino Rossella , Papazoglou Eleni G. , Monti Andrea , Iqbal Yasir
Published: July 2024

Using contaminated land to grow lignocellulosic crops can deliver biomass and, in the long term, improve soil quality. Biostimulants and microorganisms are nowadays an innovative approach to define appropriate phytomanagement strategies to promote plant growth and metal uptake. This study evaluated biostimulants and mycorrhizae application on biomass production and phytoextraction potential of four lignocellulosic crops grown under two metal-contaminated soils. Two greenhouse pot trials were setup to evaluate two annual species (sorghum, hemp) in Italy and two perennial ones (miscanthus, switchgrass) in China, under mycorrhizae (M), root (B2) and foliar (B1) biostimulants treatments, based on humic substances and protein hydrolysates, respectively, applied both alone and in combination (MB1, MB2). MB2 increased the shoot dry weight (DW) yield in hemp (1.9 times more), sorghum (3.6 times more) and miscanthus (tripled) with additional positive effects on sorghum and miscanthus Zn and Cd accumulation, respectively, but no effects on hemp metal accumulation. No treatment promoted switchgrass shoot DW, but M enhanced Cd and Cr shoot concentrations (+84%, 1.6 times more, respectively) and the phytoextraction efficiency. Root biostimulants and mycorrhizae were demonstrated to be more efficient inputs than foliar biostimulants to enhance plant development and productivity in order to design effective phytomanagement strategies in metal-contaminated soil.
Effect of White Cabbage Intercropping with Aromatic Plant on Yield, Mineral and Biochemical Composition
Authors: Morkeliūnė Armina , Rasiukevičiūtė Neringa , Dėnė Lina , Dambrauskienė Edita , Duchovskienė Laisvūnė , Valiuškaitė Alma
Published: July 2024

The growing demand for higher-quality food production in smaller soil areas points to optimized land use. Intercropping has the potential to increase yield, reduce pests and diseases, and boost biodiversity. This study, conducted at the Institute of Horticulture, Lithuanian Research Centre for Agriculture and Forestry, from 2017 to 2019, aimed to determine the effect of white cabbage intercropping with aromatic plants, calendula, French marigold, thyme, and sage on yield, mineral and biochemical composition. Aromatic plants are known to reduce the occurrence of pests and diseases, so this study aimed to determine whether aromatic plants affect the yield, mineral, and biochemical composition of white cabbage. The two-year observations demonstrated that aromatic plants did not affect or slightly affect the mineral composition of cabbage’s primary macronutrients (N, P, K, Mg, and Ca). Cabbage’s dry matter, sugars, and ascorbic acid content vary when grown intercropped with aromatic plants compared to monoculture. Although the results were comparable, sugar concentration was lower in all cabbage combinations than in monoculture. Lower nitrate levels were detected in cabbage monoculture, probably due to agro-meteorological circumstances. The highest cabbage yield was achieved by intercropping with thyme (7.25 t/ha) compared to monoculture (6.81 t/ha) in 2018. It was found that intercropping with aromatic plants had little effect on the biochemical composition of white cabbage. The study results suggest that French marigold and thyme can be grown together with white cabbage to improve the phytosanitary of vegetables without compromising the biochemical quality of the cabbages. However, the influence on biochemical composition, especially on the nitrate and glucosinolate levels, should be examined further, providing valuable insights for future research in this field.
An Improved Porosity Calculation Algorithm for Particle Flow Code
Authors: Zhang Siyu , Xin Xiankang , Cui Yongzheng , Yu Gaoming
Published: July 2024

The widely used discrete-element particle flow software PFC’s (PFC 7.0 and previous versions) algorithm for calculating porosity is not sufficiently accurate. Because of this, when the particles are densely packed, the solution to the equation produces an algorithm exception for odd calculations of porosity, which results in the inability to calculate the results. This paper, based on a Darcy seepage model of fluid flow through a granular bed, analyzed the shortcomings of the two porosity calculation methods of PFC and the function analysis method. Combining this analysis with the theory of computer graphics, a new and efficient porosity calculation algorithm was proposed. The result showed that the new proposed porosity calculation algorithm calculated a more accurate and reasonable porosity field and made the iterative solution of the CFD equation more stable. This method makes porosity-related models of PFC more accurate. The algorithm can be not only used to calculate porosity, but also applied to other fields.
MULTITHMT: A MATLAB Application for Multidimensional Transient Heat and Mass Transfer Processes
Authors: Korukçu M. Özgün
Published: July 2024

Transient heat conduction and mass transfer have many applications in industry such as heating, cooling, cooking, quenching of steels, freezing, and convective drying of vegetables or fruits. A novel, interactive, and fast MATLAB application, named MULTITHMT, is improved to solve multidimensional transient heat and mass transfer problems. Exact solutions are obtained for infinite rectangular bars, short cylinders, rectangular prisms, and spherical geometries. Instantaneous temperature and moisture content at any location in the objects are obtained and temperature and moisture content at the final time are displayed in two- and three-dimensional graphics. Quenching of steel for rectangle bars and cooking of cylindrical or rectangular prism-shaped meat are represented for transient heat transfer. Cooling of spherical commercial bronze and iron is also investigated. For transient mass transfer, convective drying of rectangular prunes, bananas of short cylinders, and spherical cornelian cherries with different operational conditions is calculated. Drying of cubes with the same shape and different moisture diffusivities is investigated. MULTITHMT is the only program that uses exact solutions to calculate multidimensional heat and mass transfer problems in the available literature. It is also the only application that can calculate the target time with a given temperature or moisture content for any specific location in the studied multidimensional objects. This application can be used for educational purposes in several engineering departments and industrial applications where transient heat and mass transfer processes are needed.
Parallel Disassembly Sequence Planning Using a Discrete Whale Optimization Algorithm for Equipment Maintenance in Hydropower Station
Authors: Zhong Ziwei , Zhu Lingkai , Fu Wenlong , Qin Jiafeng , Zhao Mingzhe , A Rixi
Published: July 2024

In a hydropower station, equipment needs maintenance to ensure safe, stable, and efficient operation. And the essence of equipment maintenance is a disassembly sequence planning problem. However, the complexity arises from the vast number of components in a hydropower station, leading to a significant proliferation of potential combinations, which poses considerable challenges when devising optimal solutions for the maintenance process. Consequently, to improve maintenance efficiency and decrease maintenance time, a discrete whale optimization algorithm (DWOA) is proposed in this paper to achieve excellent parallel disassembly sequence planning (PDSP). To begin, composite nodes are added into the constraint relationship graph based on the characteristics of hydropower equipment, and disassembly time is chosen as the optimization objective. Subsequently, the DWOA is proposed to solve the PDSP problem by integrating the precedence preservative crossover mechanism, heuristic mutation mechanism, and repetitive pairwise exchange operator. Meanwhile, the hierarchical combination method is used to swiftly generate the initial population. To verify the viability of the proposed algorithm, a classic genetic algorithm (GA), simplified teaching–learning-based optimization (STLBO), and self-adaptive simplified swarm optimization (SSO) were employed for comparison in three maintenance projects. The experimental results and comparative analysis revealed that the proposed PDSP with DWOA achieved a reduced disassembly time of only 19.96 min in Experiment 3. Additionally, the values for standard deviation, average disassembly time, and the rate of minimum disassembly time were 0.3282, 20.31, and 71%, respectively, demonstrating its superior performance compared to the other algorithms. Furthermore, the method proposed in this paper addresses the inefficiencies in dismantling processes in hydropower stations and enhances visual representation for maintenance training by integrating Unity3D with intelligent algorithms.
Efficient, Facile, and Green Synthesis of Ruthenium Carboxylate Complexes by Manual Grinding
Authors: Aneggi Eleonora , Zuccaccia Daniele , Porcheddu Andrea , Baratta Walter
Published: July 2024

Recently, scientists have been developing sustainable processes, and in this context, mechanochemistry is commonly associated with green chemistry for its ability to reduce waste generation from chemical reactions. The well-known acetate complex, diacetate bis(triphenylphosphine) ruthenium(II) [Ru(OAc)2(PPh3)2], is a versatile precursor for preparing active complexes for several catalytic reactions. This report presents an efficient and straightforward manual grinding protocol for the sustainable synthesis of ruthenium carboxylate complexes starting from the commercially available [RuCl2(PPh3)3] and metal carboxylates. This work represents a novel and preliminary investigation into carboxylate precursors’ alternative solventless synthesis route based on manual grinding. To our knowledge, this is the first time [Ru(OAc)2(PPh3)2] has been prepared via a mechanochemical procedure. The synthesis method has also been investigated for other alkali metal carboxylates and yields ranging from 30 to 80% were obtained. A comparison of sustainability and environmental impact between conventional solution synthesis and the grinding route has been carried out using the E-factor and Mass Productivity. While for the acetate complex E-factor and MP were only slightly better compared with the solvent method (3 vs. 4 for E-factor and ~6 vs. 5 for MP), for benzoate higher results were found (1 vs. ~4 for E-factor and 10 vs. 5 for MP).
Predicting the Liquid Steel End-Point Temperature during the Vacuum Tank Degassing Process Using Machine Learning Modeling
Authors: Vita Roberto , Carlsson Leo Stefan , Samuelsson Peter B.
Published: July 2024

The present work focuses on predicting the steel melt temperature following the vacuum treatment step in a vacuum tank degasser (VTD). The primary objective is to establish a comprehensive methodology for developing and validating machine learning (ML) models within this context. Another objective is to evaluate the model by analyzing the alignment of the SHAP values with metallurgical domain expectations, thereby validating the model’s predictions from a metallurgical perspective. The proposed methodology employs a Random Forest model, incorporating a grid search with domain-informed variables grouped into batches, and a robust model-selection criterion that ensures optimal predictive performance, while keeping the model as simple and stable as possible. Furthermore, the Shapley Additive Explanations (SHAP) algorithm is employed to interpret the model’s predictions. The selected model achieved a mean adjusted R2 of 0.631 and a hit ratio of 75.3% for a prediction error within ±5 °C. Despite the moderate predictive performance, SHAP highlighted several aspects consistent with metallurgical domain expertise, emphasizing the importance of domain knowledge in interpreting ML models. Improving data quality and refining the model framework could enhance predictive performance.
Design and Characterization of a Continuous Melt Milling Process Tailoring Submicron Drug Particles
Authors: da Igreja Philip , Grenda Tim , Bartsch Jens , Thommes Markus
Published: July 2024

Solid crystalline suspensions (SCSs) containing submicron particles were introduced as a competitive solution to increase dissolution rates and the bioavailability of poorly water-soluble drugs. In an SCS, poorly water-soluble drug crystals are finely dispersed in a hydrophilic matrix. Lately, melt milling as an adapted wet milling process at elevated temperatures has been introduced as a suitable batch manufacturing process for such a formulation. In this work, the transfer from batch operation to a two-step continuous process is demonstrated to highlight the potential of this technology as an alternative to other dissolution-enhancing methods. In the first step, a powder mixture of a model drug (griseofulvin) and a carrier (xylitol) is fed to an extruder, where a uniform suspension is obtained. In the second step, the suspension is transferred to a custom-built annular gap mill, where comminution down to the submicron region takes place. The prototype’s design was based on batch grinding results and a narrow residence time distribution, intended to deliver large quantities of submicron particles in the SCS. The throughput of the mill was found to be limited by grinding media compression. By inclining the mill at an angle, the grinding media position was manipulated, such that compression was avoided. Different states of the grinding media in the grinding chamber were identified under surrogate conditions. This strategy allows the maintenance of an energy-optimized comminution without adaption of the associated process parameters, even at high throughputs. Using this new process, the production of an SCS with 80–90 % submicron particles in a single passthrough was demonstrated.
Main Composition and Visual Appearance of Milk Kefir Beverages Obtained from Four Consecutive 24- and 48-h Batch Subcultures
Authors: Bazán Tantaleán Delicia L. , Del-Río Pablo G. , Cortés Diéguez Sandra , Domínguez José Manuel , Pérez Guerra Nelson
Published: July 2024

Nowadays, there has been a significant rise in the consumption of kefir, a functional beverage touted for its perceived health benefits. To offer a high-quality beverage to consumers, it is imperative to scrutinize and fine-tune the fermentation process. This study seeks to investigate the impact of fermentation time and the number of subcultures on the physicochemical, microbiological, and volatile composition, as well as the visual appearance, of kefir beverages obtained from four consecutive 24- or 48-h batch subcultures. All fermented beverages exhibited low lactose, ethanol and acids levels, with counts of viable probiotic lactic acid bacteria and yeast exceeding 106 colony forming units/mL. The four kefir beverages from the 48-h batch subcultures notably showed the lowest total concentrations of volatile compounds, likely due to overfermentation and over-acidification of the beverages. This caused the separation of the whey and curd, along with the formation of large gas bubbles, negatively affecting the visual appearance of the products. These findings emphasize the importance of fine-tuning the fermentation process to ensure the production of high-quality kefir beverages that align with consumer preferences. The four beverages from the 24-h batch subcultures exhibited high microbiological and physicochemical stability during storage at 4 °C for 28 days.
Study on Foaming Agent Foam Composite Index (FCI) Correlation with High Temperature and High Pressure for Unconventional Oil and Gas Reservoirs
Authors: Wu Jianjun , Ma Wentao , Liu Yinhua , Qi Wei , Wang Haoyu , Ji Guofa , Luo Wei , Liu Kai
Published: July 2024

In the process of unconventional oil and gas reservoir exploitation, it is difficult to reduce drilling fluid lost in natural fractures, enhance the CO2 displacement effect and reduce foam drainage gas recovery costs. In most cases, foaming agents can solve these problems in a low-cost way in a short period of time. Foaming agent screening and evaluation is the key to this technology. However, there are few experimental tests used in the evaluation of foaming agent properties that match the actual unconventional oil or gas well conditions of high temperature and high pressure. Using the actual temperature and pressure conditions of a wellbore, the foaming capacity and half-life of two common foaming agents were systematically evaluated by using the high-temperature and high-pressure visual foam properties evaluation device (UPMX-500), in which the foaming agent’s volume concentration was 3‰ in a simulated formation water with a pH of 6 and salinity of 9 × 104 mg/L. The high-temperature (40 °C, 60 °C, 80 °C, 100 °C) and high-pressure (0.1 MPa, 6.0 MPa, 8.0 MPa, 10.0 MPa) effect on the foaming capacity and half-life was analyzed. Binary linear regression of pressure and temperature was carried out, taking the foam composite index as the target and using a formula with high correlation. The results showed that the foam composite index (FCI) of the two foaming agents was positively correlated with pressure and temperature. The correlation of UT-7 was FCI = 64.1196T + 735.713p − 2066.2, the correlation of HY-3K was FCI = 62.5523T + 7220.391p − 2415.6, and the coefficients of determination were 0.9799 and 0.9895, respectively, with an error of less than 10%. This correlation equation can provide a reference for accurately predicting the foaming capacity of foaming agents under high-temperature and high-pressure conditions and can also be used to optimize foaming agents or to qualitatively evaluate results for the efficient exploitation of unconventional oil and gas reservoirs.
From Aniruddha to Upāli—Examining the Compilation of the Sutra of the Buddha’s Mother and the Formation of Chinese Buddhist Scriptures
Authors: Li Xi
Published: July 2024

The Sutra of the Buddha’s Mother (Fomu jing 佛母經), a Chinese Buddhist scripture, is closely linked to the Mahāmāyā Sutra (Mohe Moye jing 摩訶摩耶經). However, there is a significant difference between the two sutras regarding the narrative story of the Buddha’s nirvana and meeting with his mother, namely the difference in the disciple who travels to Trāyastriṃśa Heaven to inform the Buddha’s mother. The substitution of Aniruddha with Upāli could be attributed to Upāli’s inclusion in Tang dynasty commentaries on “Ānanda Asking the Buddha Four Questions,” where he is depicted as a prominent disciple in the gathering prior to the Buddha’s nirvana. This narrative preference was also reflected in the Mohe Moye jing. To a certain extent, this confusion reflects the process of ‘between translation and composition,’ or the compiling and mixing of various texts from different sutras and sources to create a new scripture in the Chinese context. In the nirvana images, which contain the inscriptions, the presence of Upāli becomes an important symbol for identifying the classical texts on which the frescoes were painted.
Annual Dynamics of Shortwave Radiation as Consequence of Smoothing Previously Plowed Bare Arable Land Surface in Europe
Authors: Cierniewski Jerzy , Ceglarek Jakub
Published: July 2024

This paper quantifies the annual dynamics of the shortwave radiation reflected from bare arable land as a result of smoothing previously plowed land located in three different agricultural subregions of the European Union and associated countries. This estimate takes into account the annual variation of the bare arable land area, obtained from Sentinel 2 satellite imagery; the spatial variability of soil units within croplands, obtained from digital soil and land-cover maps; and the laboratory spectral reflectance characteristics of these units, obtained from soil samples stored in the LUCAS soil database. The properties of the soil units, which cover an area of at least 4% of each subregion, were characterized. The highest amounts of shortwave radiation reflected under clear-sky conditions from air-dried, bare arable land surfaces—approximately 850 PJ day−1 and 1.10 EJ day−1 for land shaped by a plow (Pd) and smoothing harrow (Hs), respectively—were found in the summer around 8 August in the western subregion. However, the lowest radiation occurred in the spring on 10 April at 340 PJ day−1 for Pd and 430 PJ day−1 for Hs in the central subregion. The largest and the smallest amounts of this radiation throughout the year—only as a result of smoothing, by Hs, land that was previously treated by Pd—was estimated at 42 EJ for the western and southern subregions and 19 EJ for the central subregion, respectively.
Evaluation of Mass Movement Hazard in the Shoreline of the Intertidal Complex of El Grove (Pontevedra, Galicia)
Authors: Valencia Ortiz Joaquín Andrés , Nieto Carlos Enrique , Martínez-Graña Antonio Miguel
Published: July 2024

Knowledge of hazard conditions due to mass movements is one of the non-structural measures for risk management, urban planning, and protection of natural resources. To obtain this type of mapping, a spatial construction was started by correlating the historical movements with the inherent variables of the terrain by means of the bivariate statistical method, which assigns densities or weights of evidence to estimate the degree of susceptibility. This model was combined with the triggering factors (rainfall and earthquake) to determine the spatiotemporal conditions (hazard). From this procedure, it was obtained that the susceptibility model presents 34% (32.33 km2) of the total area in the high and very high categories, especially in the regions of Mount Siradella and Mount Faro. The validation of the present model obtained a value of 0.945 with the ROC curve. For the hazard condition, 34.1% (32.06 km2) of the study area was found to be in the high and very high category, especially in the municipalities of El Grove, Sanxenxo, and A Illa de Arousa, which have the greatest extension. The present evaluation is an advance in the knowledge of the risk and the actions that can be derived, as in turn, this type of study is an easy tool to obtain due to its low cost and information processing.
Prediction of Deformation in Expansive Soil Landslides Utilizing AMPSO-SVR
Authors: Chen Zi , Huang Guanwen , Zhang Yongzhi
Published: July 2024

A non-periodic “step-like” variation in displacement is exhibited owing to the repeated instability of expansive soil landslides. The dynamic prediction of deformation for expansive soil landslides has become a challenge in actual engineering for disaster prevention and mitigation. Therefore, a support vector regression prediction (AMPSO-SVR) model based on adaptive mutation particle swarm optimization is proposed, which is suitable for small samples of data. The shallow displacement is decomposed into a trend component and fluctuating component by complete ensemble empirical mode decomposition with adaptive noise (CEEMDAN), and the trend displacement is predicted by cubic polynomial fitting. In this paper, the multiple disaster-inducing factors of expansive landslides and the time hysteresis effect between displacement and its influencing factors are fully considered, and the crucial influencing factors which eliminate the time lag effect and state factors are input into the model to predict the fluctuation displacement. Monitoring data in the Ningming area of China are employed for the model validation. The predicted results are compared with those of the traditional model. The model performance is evaluated through indicators such as the goodness of fit R2 and root mean square error RMSE. The results show that the prediction RMSE of the new model for three monitoring stations can reach 2.6 mm, 6.6 mm, and 2.5 mm, respectively. Compared with the common Grid search support vector regression (GS-SVR), the Particle Swarm Optimization Support Vector Regression (PSO-SVR) and Back Propagation Neural Network (BPNN) models have average improvements of 58.4%, 38.1%, and 25.2% respectively. The goodness of fit R2 is superior to 0.99 in the new method. The proposed model can effectively be deployed for the displacement prediction of non-periodic stepped expansive soil landslides driven by multiple influencing factors, providing a reference idea for the deformation prediction of expansive soil landslides.