Dynamic Simulation Experiments Research Articles

Electrolysis-induced hardness variation for quantitatively assessing the scaling tendency of circulating water

Abstract The scaling problem exists universally in circulating water systems. Efficient and accurate assessment of scaling tendency is a prerequisite for solving the problem. In this work, it proposes electrolysis to induce hardness variation, which connects with the water stability evaluation index for quantitatively assessing the scaling tendency of water. The quantitative assessment is further realized on the basis of qualitative assessment. Then, the dynamic simulation experiments of circulating water are carried out to provide support for the electrolysis-induced hardness variation which clarifies the criteria that can meet the actual water requirements. This work can achieve an efficient and accurate quantitative assessment of the scaling tendency, which is of great significance for solving the scaling problem of circulating water systems.

Unraveling the Potential Anti-Severe Acute Respiratory Syndrome Coronavirus 2 Mechanisms of Ginger by Computational Target Fishing.

Ginger (Zingiber officinale) is one of the most commonly consumed botanical foods. Owing to its anti-inflammatory and antiviral properties, ginger has been widely used as a homemade remedy during the corona virus disease 2019 (COVID-19) pandemic; however, the mechanisms of its therapeutic activities against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) remain obscure. In this study, we used a drug-likeness approach to screen the active compounds of ginger. Next, we identified candidate targets of active compounds responsible for the anti-SARS-CoV-2 effects of ginger using chemical similarity searching and SARS-CoV-2-human protein-protein interaction (PPI) data. Finally, we analyzed PPIs, Gene Ontology enrichment, and Kyoto Encyclopedia of Genes and Genomes pathway enrichment of the candidate proteins using different bioinformatics tools. A network comprising ginger compounds, human proteins, and SARS-CoV-2 proteins was built through Cytoscape 3.3. The results indicate that the anti-SARS-CoV-2 activity of ginger involves 20 active compounds, 18 potential human targets, and 12 SARS-CoV-2 proteins. These form a pharmacological network in which sigma nonopioid intracellular receptor 1 (SIGMAR1) and histone deacetylase 2 may be druggable hub proteins. In addition, molecular docking showed that 8-gingerdione and dihydrocapsaicin may preferentially interact with SIGMAR1, which was confirmed by further molecular dynamics simulation (150 ns) experiments. In conclusion, ginger targets multiple human proteins and affects multiple SARS-CoV-2 proteins to exert anti-COVID-19 effects. Although further experimental verification is needed, this study provides a quick visual overview of the anti-SARS-CoV-2 action of ginger.

Cooperative Dynamic Motion Planning for Dual Manipulator Arms Based on RRT*Smart-AD Algorithm.

Intelligent manufacturing requires robots to adapt to increasingly complex tasks, and dual-arm cooperative operation can provide a more flexible and effective solution. Motion planning serves as a crucial foundation for dual-arm cooperative operation. The rapidly exploring random tree (RRT) algorithm based on random sampling has been widely used in high-dimensional manipulator path planning due to its probability completeness, handling of high-dimensional problems, scalability, and faster exploration speed compared with other planning methods. As a variant of RRT, the RRT*Smart algorithm introduces asymptotic optimality, improved sampling techniques, and better path optimization. However, existing research does not adequately address the cooperative motion planning requirements for dual manipulator arms in terms of sampling methods, path optimization, and dynamic adaptability. It also cannot handle dual-manipulator collaborative motion planning in dynamic scenarios. Therefore, in this paper, a novel motion planner named RRT*Smart-AD is proposed to ensure that the dual-arm robot satisfies obstacle avoidance constraints and dynamic characteristics in dynamic environments. This planner is capable of generating smooth motion trajectories that comply with differential constraints and physical collision constraints for a dual-arm robot. The proposed method includes several key components. First, a dynamic A* cost function sampling method, combined with an intelligent beacon sampling method, is introduced for sampling. A path-pruning strategy is employed to improve the computational efficiency. Strategies for dynamic region path repair and regrowth are also proposed to enhance adaptability in dynamic scenarios. Additionally, practical constraints such as maximum velocity, maximum acceleration, and collision constraints in robotic arm applications are analyzed. Particle swarm optimization (PSO) is utilized to optimize the motion trajectories by optimizing the parameters of quintic non-uniform rational B-splines (NURBSs). Static and dynamic simulation experiments verified that the RRT*Smart-AD algorithm for cooperative dynamic path planning of dual robotic arms outperformed biased RRT* and RRT*Smart. This method not only holds significant practical engineering significance for obstacle avoidance in dual-arm manipulators in intelligent factories but also provides a theoretical reference value for the path planning of other types of robots.

Operative Temperature Variance and Life Cycle Assessment Impacts of Wall Construction Materials

The overdependence on concrete in the construction industry in sub-Saharan African countries limits the potential use of sustainable materials in the construction of buildings. Hollow Concrete Block (HCB), the industry’s most widely used wall material, contributes to excessive carbon emissions and environmental degradation. Moreso, constructions that employ HCBs, specifically in Nigeria, severely threaten the indoor comfort levels in Naturally Ventilated Spaces NVSs. This study relies on quantitative data to analyse the impact of alternative wall materials in a case building in northern Nigeria. Mud bricks (MB) and Timber/brick (TB) were compared with the existing concrete (CW) case building. The study uses Meteonorm 8 and Climate Consultant 6.0 for EPW file generation. At the same time, dynamic thermal simulation and comparative experiments for thermal comfort and carbon emissions were conducted using DesignBuilder V6 and OneClick Lifecycle assessment tools, respectively. Modelled and simulated under NVS conditions using ASHRAE’s PMV model, the result of the study suggests that the MB alternative, although with an intermediate U-value of 0.318 W/m²k, accounts for the best indoor comfort temperature annually. While the CW building accounts for 41.31% of hours above the comfort temperature of 28⁰C, the TB and MB alternatives account for 29.99% and 27.37% of hours, respectively. Furthermore, the MB alternative is the most environmentally friendly material with 510 KgCO₂/m² emissions, a value 26% less than the CW building with an embodied carbon benchmark of 690 KgCO₂/m² during the building’s life cycle stages. The author suggests that mud construction’s thermal properties and Global Warming Impact (GWI) make it a better alternative to concrete and timber buildings in the tropics.

Insights into the effects of natural pyrite-activated sodium percarbonate on tetracycline removal from groundwater: Mechanism, pathways, and column studies

In-situ chemical oxidation based on sodium percarbonate (SPC) has received much attention for remediation of groundwater contaminated with organic pollutants due to the high efficiency, stable reaction, and sustainability of SPC. Currently, metal ions and their composite materials, are mainly employed for the activation of SPC. However, due to its narrow pH range, slow Fe3+/Fe2+ circulation, and generation of refractory sludge, its application in groundwater is limited. In this study, SPC was activated with natural pyrite (FeS2) to remove tetracycline, which was selected as the target pollutant. FeS2 exhibited excellent catalytic activity and stability towards the degradation of tetracycline. The tetracycline degradation efficiency of SPC/FeS2 system reached 70 % within 10 min, and nearly half of the tetracycline was degraded in the first 5 min of the reaction. The optimum SPC dosage for the tetracycline removal was 8 mM, with FeS2 dosage of 0.5 g/L. The tetracycline removal efficiency remained above 60 % after 4 cycles, indicating its good recycling efficiency of the system. SPC/FeS2 system was not significantly affected by the initial pH or the presence of Cl−, SO42−, NO3− while, HCO3−, Ca2+, Mg2+, and humid acid suppressed the reaction. The electron paramagnetic resonance spectroscopy and quenching experiments demonstrated that OH and O2− played a dominant role in tetracycline removal by the system. S22−, as an electron donor, was able to participate in the Fe3+/Fe2+ cycle. In addition, the 13 transformation products were determined by liquid chromatography-mass spectrometry predicted that the degradation pathway of tetracycline consisted of hydroxylation, demethylation, and decarbonylation reactions. Finally, the dynamic simulation experiments of SPC/FeS2 sand column showed that FeS2 effectively activated SPC and significantly reduced the toxicity in groundwater after the packed column treatment. This study reveals that FeS2 can efficiently activate SPC and has good prospects for tetracycline-contaminated groundwater remediation applications.

A study on soil conditioning for cohesive soils with high content of clay minerals: Microscopic simulation and laboratory experiment

An earth pressure balance shield machine (EPB) is prone to blockage when tunneling in strata with high clay mineral content. Engineers often improve soil fluidity and reduce soil adhesion through soil conditioning to ensure the safe and efficient tunneling of shields. This paper selected montmorillonite, kaolinite, and illite as research objects and used molecular dynamics simulation and laboratory experiments. The interfacial mechanical behavior between anionic surfactant (sodium dodecyl benzene sulfonate, SDBS) solution and clay minerals was simulated at the microscopic scale and the improvement mechanism of SDBS solution on clay minerals was revealed. Then, the zeta potential of clay minerals and the stirring torque of the soil under different foam injection ratios (FIR) were tested. Accordingly, the conditioning effect of the SDBS solution at the macroscopic scale can be evaluated. The results show that the electrostatic adsorption and repulsion of ions occur on the surface of clay minerals, which makes it difficult for clay particles to aggregate into clusters. The SO3H- groups of the SDBS surfactant are the key factor to change the hydrophilicity of clay minerals. When different soil samples are improved to the same state, montmorillonite requires the largest FIR due to its microstructure.

Harmonic Injection Based Fault Ride-through Control of MMC-HVDC Connected Offshore Wind Farms

Offshore wind farms connected to the grid via MMC-HVDC should have fault ride-through (FRT) ability. However, without high-speed communications, it is difficult to achieve coordinated control between wind power converters and the MMC-HVDC converters. To address this problem, a coordinated control method that is designed based on the injection of harmonics is proposed. During the fault, the offshore MMC converter detects that the DC voltage has exceeded the threshold value, and then injects sequence harmonics into the offshore AC lines, which enables the wind power converters to cooperatively limit the power injected into the grid. Therefore, the coordinated FRT of multiple converters can be realized without additional communication between wind power converters and the offshore MMC converters. A detailed model of MMC-HVDC connected offshore wind farms is constructed in a real time digital simulator (RTDS), and the proposed method is verified by hardware-in-loop dynamic simulation experiments. In addition to the traditional method of only limiting the output voltage of the offshore MMC, the proposed method also coordinately limits the output current of the wind farm to reduce the output power of the wind farm. Therefore, the proposed method allows the DC voltage to be quickly limited within the allowable range, and the system can achieve safe and reliable FRT without communication.

Discovery novel VEGFA inhibitors through structure-based virtual screening and verify the ability to inhibit the proliferation, invasion and migration of gastric cancer

This paper aims to screen small molecule inhibitors 1,2,3,4,6-penta-O-galloyl-beta-D-glucose (PGG) targeting vascular endothelial growth factor A (VEGFA) through structure based virtual screening and molecular dynamics simulation, and verify the effect of anti gastric cancer.First, Based on Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, the candidate small-molecule compounds targeting VEGFA were screened by a molecular docking method using Computer-Aided Drug Design. Second, CCK8 was used to determine the effect of three commercially available candidate drugs on the proliferation activity of HGC27 and AGS. PGG was selected for further cell cloning, invasion, migration and apoptosis experiments. Finally, the complex system of three compounds and VEGFA was analyzed by molecular dynamics simulation.According to the ranking of the scoring function, the selected small molecular compounds are PGG, 2,3,4,6-tetra-O-galactosyl-D-glucopyranoside, rutin, quercetin-5,3-d-galactoside and 1F-Fructofuranosylnystose (1FF). CCK8 showed that PGG had the best inhibitory effect on the proliferation of AGS and HGC27 cells, and it was concentration and time dependent. Treatment of AGS and HGC27 with IC50 PGG can significantly inhibit the cloning of HGC27 and AGS, block their invasion and migration, and induce their apoptosis. Molecular dynamics simulation experiments showed that the binding of PGG to VEGFA target protein was better than that of other two small molecular compounds, which was consistent with the results of molecular docking and biological activity experiments.

Benzimidazole-derived carbohydrazones as dual monoamine oxidases and acetylcholinesterase inhibitors: design, synthesis, and evaluation

A series of novel benzimidazole-derived carbohydrazones was designed, synthesized and evaluated for their dual inhibition potential against monoamine oxidases (MAOs) and acetylcholinesterase (AChE) using multitarget-directed ligand approach (MTDL). The investigated compounds have exhibited moderate to excellent in vitro MAOs/AChE inhibitory activity at micromolar to nanomolar concentrations. Compound 12, 2-(1H-Benzo[d]imidazol-1-yl)-N'-[1-(4-hydroxyphenyl) ethylidene]acetohydrazide has emerged as a lead dual MAO-AChE inhibitor by exhibiting superior multi-target activity profile against MAO-A (IC50 = 0.067 ± 0.018 µM), MAO-B (IC50 = 0.029 ± 0.005 µM) and AChE (IC50 = 1.37 ± 0.026 µM). SAR studies suggest that the site A (hydrophobic ring) and site C (semicarbazone linker) modifications attempted on the semicarbazone-based MTDL resulted in a significant enhancement in the MAO-A/B inhibitory potential and a drastic decrease in the AChE inhibitory activity. Further, molecular docking and dynamics simulation experiments disclosed the possible molecular interactions of inhibitors inside the active site of respective enzymes. Also, computational prediction of drug-likeness and ADME parameters of test compounds revealed their drug-like characteristics. Communicated by Ramaswamy H. Sarma

Rapid recognition and targeted isolation of potential anti-breast cancer xanthones in Hypericum bellum Li by "seed" mass spectra-based molecular networking and in silico MS/MS fragmentation.

Hypericum bellum Li is rich in xanthones with various bioactivities, especially in anti-breast cancer. While the scarcity of mass spectral data of xanthones in Global Natural Products Social Molecular Networking (GNPS) libraries have challenged the rapid recognition of xanthones with similar structures. This study is aimed to enhance the molecular networking (MN)-based dereplication and visualisation ability of potential anti-breast cancer xanthones from H. bellum to overcome the scarcity of xanthones mass spectral data in GNPS libraries. Separating and purifying the MN-screening bioactive xanthones to verify the practicality and accuracy of this rapid recognition strategy. A combined strategy of "seed" mass spectra-based MN, in silico annotation tools, substructure identification tools, reverse molecular docking, ADMET screening, molecular dynamics (MDs) simulation experiments, and an MN-oriented separation procedure was first introduced to facilitate the rapid recognition and targeted isolation of potential anti-breast cancer xanthones in H. bellum. A total of 41 xanthones could only be tentatively identified. Among them, eight xanthones were screened to have potential anti-breast cancer activities, and six xanthones that were initially reported in H. bellum were obtained and verified to have good binding abilities with their paired targets. This is a successful case study that validated the application of "seed" mass spectral data could overcome the drawbacks of GNPS libraries with limited mass spectra and enhance the accuracy and visualisation of natural products (NPs) dereplication, and this rapid recognition and targeted isolation strategy can be also applicable for other types of NPs.

Comparative studies of fluid mixing and heat transfer behaviors in a millimeter scale T-type mixer with triangular baffles

In chemical processes, fluid mixing and heat transfer efficiency are very important. To guarantee high mixing efficiency and heat transfer performance during chemical processes, we designed and embedded triangular baffle structure in millimeter-sized T-type mixers. Through Computational Fluid Dynamics (CFD) simulation and visualization experiments, the influence of triangular baffle on the heat transfer performance of mixing was studied. The results show that visualization experiment verifies the reliability of the model. Compared with T-mixer, the mixing index (M) of the T-mixer with double triangular baffle (DTB) has increased by 88.2% and the Nusselt number (Nu) has increased by 32.9%–65.2%, which shows that DTB has a good effect of enhancing mass and heat transfer. The Performance Evaluation Criterion (PEC) of DTB is within 1.22–2.43, which is 3.1%–24.5% higher than single triangular baffle (STB), indicating that DTB has good hydrothermal performance. The PEC is larger at medium to low Reynolds number (Re < 200). In addition, compared with the mixers reported in the literature, the M and Nu of T-type mixer with DTB have increased by 4.5% and 14.2%, respectively. It indicates the superiority of the structure in enhancing mass and heat transfer. The present study can be used to enhance mass and heat transfer in laminar flow.

Two legume fatty acid amide hydrolase isoforms with distinct preferences for microbial- and plant-derived acylamides

Fatty acid amide hydrolase (FAAH) is a widely conserved amidase in eukaryotes, perhaps best known for inactivating N-acylethanolamine lipid mediators. However, FAAH enzymes hydrolyze a wide range of acylamide substrates. Analysis of FAAHs from multiple angiosperm species revealed two conserved phylogenetic groups that differed in key conserved residues in the substrate binding pocket. While the foundation group of plant FAAHs, designated FAAH1, has been studied at the structural and functional level in Arabidopsis thaliana, nothing is known about FAAH2 members. Here, we combined computational and biochemical approaches to compare the structural and enzymatic properties of two FAAH isoforms in the legume Medicago truncatula designated MtFAAH1 and MtFAAH2a. Differences in structural and physicochemical properties of the substrate binding pockets, predicted from homology modeling, molecular docking, and molecular dynamic simulation experiments, suggested that these two FAAH isoforms would exhibit differences in their amidohydrolase activity profiles. Indeed, kinetic studies of purified, recombinant MtFAAHs indicated a reciprocal preference for acylamide substrates with MtFAAH1 more efficiently utilizing long-chain acylamides, and MtFAAH2a more efficiently hydrolyzing short-chain and aromatic acylamides. This first report of the enzymatic behavior of two phylogenetically distinct plant FAAHs will provide a foundation for further investigations regarding FAAH isoforms in legumes and other plant species.

Simultaneous and long-term effective immobilization of lead, cadmium and arsenic in multi-contaminated soil by ferrihydrite-supported animal-derived biochar

The multi-contaminants of cationic Pb/Cd and anionic As in soils is difficult to simultaneously immobilize by common chemical amendments. Here, a novel ferrihydrite-supported animal-derived biochar (FAB) was prepared and added to pristine Pb/Cd/As-contaminated soil for incubation of 150 days. The amendment using FAB elevated soil pH and reduced soil electric conductivity and the release of soil dissolved organic carbon. After the addition of 3 %w/w FAB (FAB3 %), the bioavailability of Pb, Cd, and As decreased to 9.2, 57.5, and 7.6 mg/kg, respectively, which were 96 %, 47 %, and 36 % lower than that of the control soil (CK). The exchangeable Pb and Cd and specifically sorbed As were transformed into residual Pb, carbonate- and Fe-Mn oxide-bound Cd, and well-crystallized Fe-Al oxide-bound As, respectively. The diversity of soil bacterial community increased after FAB treatment. Dynamic leaching and first-order attenuation simulation experiments showed that FAB3 % can decrease the leachable heavy metal(loid)s to negligible concentration in real soil within 3–7 years, whereas that in CK soil was around 12 years. X-Ray adsorption near edge structure analysis showed that FAB immobilized heavy metal(loid)s in soil by forming pyromorphite coprecipitate with Pb(II), ion exchange between Cd(II) and Ca(II) in the hydroxyapatite component, and complexation between the ferrihydrite component and As(V).

Research on Temporal Patterns of Water-Rock Interaction in the Coal Mine Underground Reservoir Based on the Dynamic Simulation Test.

The temporal pattern of water-rock interaction is significant in predicting the ion concentration of the effluent in coal mine underground reservoirs. This study used the roof-caved rock samples and main incoming water (mine water and fissure water) of the Daliuta coal underground reservoir as the research object and designed four groups of dynamic simulation experiments of the water-rock interaction. Based on the main ion concentrations in the water sample at different reaction times, Q-type hierarchical cluster analysis (HCA) was used to classify the stages of water-rock interaction. The types and intensities of water-rock interaction in each stage were identified by combining the ion ratio and principal component analysis (PCA). Q-type HCA shows that the dynamic simulation experimental water samples can be divided into three categories according to the reaction time, representing the early, middle, and late stages of the water-rock interaction process. The influence of water quality on the division of the water-rock interaction stage is greater than that of rock characteristics. The ion ratio and PCA show that the dissolution of pyrite minerals, cation exchange reaction, and mineral adsorption mainly occur in the early stage of water-rock interaction, in which the cation exchange reaction plays a leading role in the change of ions in water. In the middle stage, the cation exchange reaction and the dissolution of carbonate minerals, such as calcite and dolomite, mainly occur, in which mineral dissolution is the main. In the late stage, the water-rock interaction is relatively weak, and the change of ion concentration in water is not obvious. This study proves the temporal patterns of water-rock interaction between caved rock and mine water (or fissure water) and differences in the types and intensities of water-rock interaction in each stage. The results can provide a theoretical basis for the optimization of the operation cycle of coal mine underground reservoirs and the prediction of effluent ion concentration.

Ab initio molecular dynamics calculation and vacuum distillation experimental study on the interaction mechanism of PbS–FeS

An important way to obtain PbS and FeS is the thermal decomposition of Jamesonite. However, the mechanism of PbS–FeS interaction is unknown. In order to explore the separation effect of PbS and FeS, thermodynamic calculation, dynamic simulation and vacuum distillation experiments were used to explore the interaction mechanism of PbS and FeS. The decomposition and volatilization temperatures of PbS and FeS were obtained by thermodynamic calculation. The difference of saturated vapor pressure indicates that there is a tendency of separation between them. The ab initio molecular dynamics method was used to calculate the density of states of PbS and FeS at different temperatures, indicating that the FeS(114) structure is more stable than the PbS(200) structure, and the Pb–S bond is easier to break than the Fe–S bond at the same temperature. The experimental results of vacuum distillation show that the volatilization temperature of PbS is much lower than that of FeS, and FeS can only volatilize into the gas phase at a higher temperature. The theoretical calculation method is consistent with the experimental results, which shows that the thermodynamic calculation and dynamic simulation methods are reliable in predicting the volatilization and separation of crystal structures. The interaction mechanism between PbS and FeS was explored from the theoretical point of view to provide theoretical guidance for vacuum distillation experiment.

Natural product inhibitors as potential drug candidates against Alzheimer's disease: Structural-based drug design, molecular docking, molecular dynamic simulation experiments, and ADMET predictions

Alzheimer's disease (AD) is currently an incurable ailment with complicated-mechanism that causes intellectual impairment in adults mostly from 65 years old and above. Hence, immediate effort and actions are required to prevent or cure this life-threatening disease. There are currently four medications in the market, all of which have minimal therapeutic potential and are quite hazardous. The familiar pharmacological targets and intervention principles were assessed using an in-silico technique. This strategy emphasizes the benefits of natural products operating in a polytherapeutic manner over a monotherapy approach to AD treatment. A protein target with ID code 4EY7 was utilized in this research and it was chosen based on established literature studies and reasons such as lower resolution value (2.3Å), no mutation, Homo Sapiens, and X-ray diffraction method, the protein target interacted with some natural products, with greater interactions, higher binding scores, and improved enhanced drug-like properties and drug kinetic parameters The findings of these studies can be used to design promising pharmacotherapeutic compounds for the treatment of ADNatural products were docked with protein targets, resulting in a molecule with the maximum binding energy of −19.82 kcalmol-1. It was utilized as a template for designing natural product derivatives with lower binding energies, high stability, and improved interactions. Compound Y5 has a docking score of −26.29 kcalmol-1. The molecular dynamics (MD) Simulation used docked protein complexes with selected ligands as standard (reference) further verified the docking results. RSMD showed that compound Y5 remain within the inhibitor binding site all through the simulation period and reached equilibrium more rapidly compared to the standard. Also, the RMSF, Rg curve, and SASA gives brilliant results which further confirmed the stability of compound Y5. Lastly, the ligand hydrogen bond was examined, compound Y5 formed more hydrogen bonds with protein during the 100ns simulation indicating that the compound Y5 complex was more stable relative to the harmine. The compounds' drug-likeness and pharmacokinetics features were also evaluated, and all showed positive results. Alzheimer's as a consequence, these designed compounds with variety of inherent endowment of therapeutic ability and support in successful research and development, leading to excellent therapeutic effects, low toxicity, and brilliant kinetic abilities, making substantial contributions to the treatment of AD.

A data-driven convolutional regression scheme for on-board and quantitative detection of rail corrugation roughness

Accurate and fast measurement of rail corrugation is an important prerequisite for formulating rail grinding strategies. This paper presents a novel data-driven convolutional regression scheme for on-board and quantitative detection of rail corrugation roughness. In this scheme, the method of data pre-processing and standardization is first defined. Then, a novel application-oriented model named RCNet is proposed to quantitatively detect the rail corrugation roughness by taking the processed axle box acceleration signals as input. The RCNet possesses the merit of automatic calculation and end-to-end data flow. Finally, the axle box accelerations obtained by the vehicle–track coupled dynamics simulation and field experiment are employed to detect rail roughness using the RCNet, and the performance of the RCNet is evaluated from aspects of qualitative and quantitative detection of rail roughness as well as efficient computation. Results show that the RCNet maintains high robustness in processing field measurement signals containing many interferences. The quantitative fitting degree of rail corrugation roughness is about 95.7%, and the average time cost of a single sample is only 0.22 ms. Comparative analysis indicates that the developed convolutional-based RCNet outperforms three reported machine learning algorithms in terms of fitting degree, loss level, and timeliness of rail corrugation roughness detection. Moreover, the generalization ability of the RCNet in different application scenarios is further assessed.

Offshore, Unmanned Auto-Leveling Sea-Surface Drifting Platform with Compact Size

This paper proposes an offshore, unmanned auto-leveling sea-surface drifting platform, with a compact size of 0.7 m in diameter, used for obtaining air-sea interface environmental parameters. The platform was designed based on the parallel mechanism with limited degrees of freedom. The mechanical structure, control system hardware, and software of the principal prototype are introduced. A ground-based device was developed to simulate wave disturbance, based on which the static and dynamic simulation experiments were carried out. Experimental results show that the auto-leveling system can achieve real-time leveling against the angle deviation induced by waves, with a leveling accuracy of 0.2° in a simulated wave with an angle of 12°, which meets the requirements of observation equipment.

The enhancement of magnetic field assisted water electrolysis hydrogen production from the compact disc recordable waste polycarbonate layer

E-waste is growing rapidly in today's data technology era while the need for green energy is critical. Current compact disc recordable (CD-R) e-waste utilization for hydrogen production by electrolysis is still classified as gray hydrogen production. This study aims to synthesize electrocatalyst for green hydrogen production from CD-R polycarbonate layer. The elemental and morphological characterizations were performed in this study along with molecular dynamics simulation and direct electrolysis experiment. The electrolysis test results shows EMF and high Bisphenol-A (BPA) content from 3 g polycarbonate produce 26000 ppm H2 almost tripled the EMF only with 10000 ppm H2 and doubled the EMF with 1 g polycarbonate 15000 ppm H2. EMF and BPA cooperatively reduces water ionization energy through diamagnetic response and aromatic resonance which vibrates water molecule. Following that, the EMF slowed down OH− ion movement causes the H+ movement towards electron become unrestricted. In conclusion, the EMF-BPA cooperation increases hydrogen evolution reaction (HER) through water ionization energy reduction and ion transfer modification.

Identification and Molecular Mechanism of Novel Immunomodulatory Peptides from Gelatin Hydrolysates: Molecular Docking, Dynamic Simulation, and Cell Experiments.

The purpose of this study was to identify donkey-hide gelatin-derived immunomodulatory peptides targeting Toll-like receptor 4-myeloid differentiation 2 (TLR4-MD2) and elucidate their binding modes using physicochemical property prediction, molecular docking, molecular dynamics simulations, and in vitro cell experiments. After hydrolyzing gelatin, 519 peptides were identified by liquid chromatography-tandem mass spectrometry. Peptides VQLSGEEK and GFSGLDGAKG bound to TLR4-MD2 with high binding affinity. In TLR4-MD2, Arg90, Ser118, Phe126, Tyr131, and Arg264 were key residues involved in the binding of these peptides. The RMSD and Rg values demonstrated that VQLSGEEK-TLR4-MD2 and GFSGLDGAKG-TLR4-MD2 complexes had stable and compact conformations. VQLSGEEK and GFSGLDGAKG were found to increase the cell viability and phagocytic activity of RAW264.7 macrophages; significantly promote the production of cytokines TNF-α, IL-1β, and IL-6 in cells; and inhibit the overproduction of nitric oxide (NO) and cytokines in lipopolysaccharide (LPS)-induced RAW264.7 cells. Our results provided preliminary evidence that VQLSGEEK and GFSGLDGAKG could function as two-way immunomodulatory peptides with immunostimulatory and anti-inflammatory activities.