Log P Research Articles

Quantitative characterization of granite failure intensity under dynamic disturbance from energy standpoint

Abstract Quantitative evaluation of rock dynamic disaster intensity is a challenging and difficult task in the field of earth science. In this article, the dynamic compression tests of granite under different impact velocities are carried out, and the energy evolution characteristics of the dynamic failure process of granite are analyzed. The dynamic fracture characteristics of granite were studied by using computed tomography and section scanning equipment. The results show that the energy dissipation and energy accumulation mechanism of granite under dynamic loading are fundamentally changed with the increase of impact disturbance strength, which leads to the transformation of the failure mode from the tension-type sheet crack under low-speed impact to the complex network crack coupled by tension and shear under high-speed impact. At the same time, the greater the impact velocity, the larger the macroscopic crack density, the more uneven the particle distribution on the fracture section, the greater the roughness, and the higher the rock mass fracture degree. In accordance with the results, the energy distribution ratio is proposed to quantitatively characterize the coupling effect of energy dissipation and energy accumulation in the dynamic failure process of granite and to reflect its dynamic failure intensity. The higher the energy distribution ratio, the stronger the energy coupling effect and the more intense the dynamic failure of the rock mass.

Optimization of multidimensional feature engineering and data partitioning strategies in heart disease prediction models

The relentless rise in heart disease incidence, a leading global cause of death, presents a significant public health challenge. Precise prediction of heart disease risk and early interventions are crucial. This study investigates the performance improvement of heart disease prediction models using machine learning and deep learning algorithms. Initially, we utilized the Heart Failure Prediction Dataset from Kaggle. After preprocessing to ensure data quality, three distinct feature engineering techniques were applied: PCA for dimensionality reduction, ET for feature selection, and Pearson's correlation coefficient for feature selection. We assessed their impact on model performance. The dataset was then partitioned into three different data split ratios—1:9, 2:8, and 3:7—to determine their specific effects on model performance. Twelve machine learning classifiers—LGBM, Adaboost, XGB, RF, DT, KNN, LR, GNB, ET, SVC, GB, and Bagging—were trained and evaluated based on five key metrics: accuracy, recall, precision, F1 score, and training time. The influence of different feature engineering methods and data partitioning ratios on model performance were systematically analyzed using paired-sample t-tests. Among the feature engineering methods compared, the Bagging classifier, when combined with feature selection via ET, exhibited superior performance. It achieved an accuracy of 97.48 % and an F1-Score of 97.48 % with a data split ratio of 1:9 between the test and training sets. With a 2:8 split, the accuracy was 94.96 % and the F1-Score was 94.95 %. For a 3:7 split, the accuracy was 94.12 % and the F1-Score was 94.11 %. Paired sample T-test results indicate that feature selection using Pearson correlation coefficient can shorten training duration, but this also leads to a decline in classifier performance. After applying PCA dimensionality reduction, compared with the control group, there was no significant difference in the training efficiency and efficacy of the classifier. However, feature selection through ET significantly reduced the training time for various classifiers while ensuring their performance.

Extraction of rare earth ions using thermomorphic ionic liquid: In situ spatial and temporal distribution combined with thermodynamic description

Homogeneous Liquid–Liquid Extraction (HLLE) provides a valuable opportunity for recycling Rare Earth Elements (REE) by circumventing the liquid–liquid interface and avoiding the problems linked to the high viscosity of ionic liquids (IL). For optimizing these processes with the ultimate goal of implementing them at the industrial scale, it is crucial to understand the mechanisms at play at various scales. In this study, we focused on the extraction of two REE elements, La(III) and Ce(III) with an HLLE system composed of the IL [Chol][TFSI], water and betaine as the extractant. We first established the phase diagram of [Chol][TFSI]/betaine/water using 1H nuclear magnetic resonance (NMR) spectroscopy. We then determined the efficiency E and distribution ratio D of the HLLE for different betaine concentrations. HLLE was modeled thermodynamically to access the most likely number of betaine molecules involved in the extraction process, which appears to be 2. Finally, we monitored in situ the extraction using X-ray Absorption Spectroscopy (XAS) at the K-edge of both lanthanum and cerium. It allowed us on one hand, to get some insight into the local environment around the REE, and on the other hand to measure the local concentration of REE at each position within the extraction system. In this latter process, we could evidence an accumulation of REE accumulates close to the liquid–liquid interface, a feature that was suggested by some recent simulations.

High-Efficiency Forward Modeling of Gravitational Fields in Spherical Harmonic Domain with Application to Lunar Topography Correction

Gravity forward modeling as a basic tool has been widely used for topography correction and 3D density inversion. The source region is usually discretized into tesseroids (i.e., spherical prisms) to consider the influence of the curvature of planets in global or large-scale problems. Traditional gravity forward modeling methods in spherical coordinates, including the Taylor expansion and Gaussian–Legendre quadrature, are all based on spatial domains, which mostly have low computational efficiency. This study proposes a high-efficiency forward modeling method of gravitational fields in the spherical harmonic domain, in which the gravity anomalies and gradient tensors can be expressed as spherical harmonic synthesis forms of spherical harmonic coefficients of 3D density distribution. A homogeneous spherical shell model is used to test its effectiveness compared with traditional spatial domain methods. It demonstrates that the computational efficiency of the proposed spherical harmonic domain method is improved by four orders of magnitude with a similar level of computational accuracy compared with the optimized 3D GLQ method. The test also shows that the computational time of the proposed method is not affected by the observation height. Finally, the proposed forward method is applied to the topography correction of the Moon. The results show that the gravity response of the topography obtained with our method is close to that of the optimized 3D GLQ method and is also consistent with previous results.

Between Theory and Practice: Computational/Experimental Integrated Approaches to Understand the Solubility and Lipophilicity of PROTACs.

Emerging drug candidates more often fall in the beyond-rule-of-five chemical space. Among them, proteolysis targeting chimeras (PROTACs) have gained great attention in the past decade. Although physicochemical properties of small molecules accomplishing Lipinski's rule-of-five can now be easily predicted through models generated by large data collections, for PROTACs the knowledge is still limited and heterogeneous, hampering their prediction. Here, the kinetic solubility and the coefficient of distribution at pH 7.4 (LogD7.4) of 44 PROTACs, designed and synthesized to cover a wide chemical space, were measured. Their generally low solubility and high lipophilicity required an optimization of the experimental methods. Concerning the LogD7.4, several in silico prediction tools were tested, which were quite accurate for classical small molecules but provided dissimilar outcomes for PROTACs. Finally, in silico models for the prediction of PROTACs' kinetic solubility and LogD7.4 were proposed by combining in-house generated experimental data with 3D description of PROTACs' structures.

Concentration Scales and Solvation Thermodynamics: Some Theoretical and Experimental Observations Regarding Spontaneity and the Partition Ratio.

The solvation thermodynamics (ST) formalism proposed by A. Ben-Naim is a mathematically rigorous and physically grounded theory for describing properties related to solvation. It considers the solvation process as the transfer of a molecule ("solute") from a fixed position in the ideal gas phase to a fixed position within the solution. Thus, it removes any contribution to the solvation process that is not related to the interactions between this molecule and its environment in the solution. Because ST is based on statistical thermodynamics, the natural variable is number density, which leads to the amount (or "molar") concentration scale. However, this choice of concentration scale is not unique in classical thermodynamics and the solvation properties can be different for commonly used concentration scales. We proposed and performed experiments with diethylamine in a water/hexadecane heterogeneous mixture to confront the predictions of the ST, based on the amount (or "molar") concentration scale, and the Fowler-Guggenheim formalism, based on the mole fraction scale. By means of simple acid-base titration and 1H NMR measurements, it was established that the predictions of differences in the solvation Gibbs energy and the partition ratio (or "partition coefficient") of diethylamine between water and hexadecane are consistent with the ST formalism. Additionally, with current literature data, we have shown additional experimental support for the ST. However, due to the arbitrariness of the relative amount of solvents in the partition ratio, the choice of a single concentration scale within the classical thermodynamics is still not possible.

基于 EDEM 离散元方法的盐碱土壤参数标定与测试

In this study, saline soil parameters were calibrated based on EDEM discrete element method, soil density, soil elastic modulus, soil shear modulus, soil particle size distribution and Poisson's ratio were determined. The Hertz-Mindlin with Johnson-Kendall-Roberts (JKR) model was used to simulate the characteristics of soil stress and strain of particles under external forces. The JKR contact parameter between saline soil particles was used as a test factor, and the soil accumulation angle was used as a test index to carry out the saline soil contact parameter calibration test. It was finally determined that an elastic recovery coefficient of 0.262, a static friction coefficient of 0.263, a dynamic friction coefficient of 0.234, and a JRK surface energy of 10.084 were the optimal combinations of contact parameters for saline soils.

Seismic behavior and design of concrete-filled steel tubular frame-RC core tube structures

In the design of frame-core tube structures, the method for adjusting the frame bearing capacity and stiffness to ensure the structure as a dual system is a critical issue. This study investigates the effects of frame shear distribution ratio, frame bearing capacity, and column pattern on the seismic performance of concrete-filled steel tubular frame to reinforced concrete core tube structures (CFRCTs). Time-history and seismic fragility analyses on eight representative models are performed and the distribution pattern of inter-story drift ratios, structural damage modes, and collapse safety margins are compared. The study results show that CFRCTs possess superior seismic performance (with a collapse margin ratio > 9.3) compared to the structures with reinforced concrete columns and the collapse margin ratio continuously increases from 9.3 to 11.2 with increasing frame stiffness. Enhancing the frame bearing capacity mitigates the frame damage, while improving slightly on structure’s collapse resistance (< 0.1 %). Without adjusting the frame for the second fortification line, damage to the column is not serious and the frame can still effectively withstand the increased shear force transmitted from the core tube during an extremely severe earthquake. The frame experiences more shear force and damage as the frame shear distribution ratio increases; while the core tube damage is effectively alleviated. Due to the redistribution of internal forces, the distribution pattern of inter-story drift ratios under the collapse state is markedly distinct from that under the elastic stage and severe earthquakes. Based on the analysis, design suggestions considering both collapse resistance and economic efficiency are proposed for CFRCTs.

Exploring the Relationships Between Clinical Examination Findings, Subjective Reported Symptoms and Objective Nasal Patency Measures in Nasal Obstruction: A Baseline NAIROS Sub-Study Analysis.

The role of objective nasal airflow measures using peak nasal inspiratory flow (PNIF) and rhinospirometry in supporting clinical examination findings when offering patients septoplasty remain undefined. To explore the baseline relationships between clinical examination findings, subjective reported symptoms and objective nasal patency measures in nasal obstruction. This is a sub-study of the NAIROS trial. Participants with nasal obstruction secondary to septal deviation were included in this NAIROS sub-study. The side of septal deviation, enlargement of inferior turbinate (IT), the need for IT reduction if septoplasty was being performed, the area of septum deflecting into the airway and observer rated airway block (ORAB-arbitrarily divided by <50% and >50% blockage) were assessed by clinicians. The subjective score of nasal obstruction was assessed using the Double Ordinal Assessed Subjective Scale (DOASS). Objective nasal patency measures (e.g., nasal partitioning ratio, [NPR] and PNIF) were measured using PNIF and rhinospirometry. The mean NPR for left-sided, both-sided and right-sided septal deviation was -0.35, -0.02 and 0.51, respectively (p < 0.001). There was very weak correlation between the requirement for IT reduction and PNIF change (0.13, p < 0.01). There was no difference in mean PNIF (94 L/min vs. 93 L/min) and mean DOASS (0.33 vs. 0.38) for participants with ORAB rated <50% and >50%. The mean NPR for participants with ORAB >50% was higher than for those with ORAB <50% (0.51 vs. 0.41, p = 0.002). There was strong correlation between the DOASS and NPR (+0.737, p < 0.001). The mean DOASS score for right-sided, both-sided and left-sided septal deviation was 0.32, 0.05 and -0.29, respectively (p < 0.001). This study identified strong relationships between the clinician rated side of septal deflection, the patient reported DOASS and the objective NPR measurements. NPR and the clinician rated degree of airway blockage were concordant.

Variation in the prion protein gene (PRNP) open reading frame sequence in French cervids

The recent emergence of chronic wasting disease (CWD) in Europe has become a new public health risk for monitoring of wild and farmed cervids. This disease, due to prions, has proliferated in North America in a contagious manner. In several mammalian species, polymorphisms in the prion protein gene (PRNP) play a crucial role in the susceptibility to prions and their spread. To obtain a reliable picture of the distribution of PRNP polymorphisms in the two most common cervid species in France, we sequenced the open reading frame (ORF) of this gene in 2114 animals, 1116 roe deer (Capreolus capreolus) and 998 red deer (Cervus elaphus). Selection criteria such as historical origin, spatial distribution and sex ratio have been integrated to establish this sample collection. Except for one heterozygous animal with a non-synonymous mutation at codon 37 (G37A), all the 1116 French roe deer were monomorphic. Red deer showed greater variation with two non-synonymous substitutions (T98A; Q226E), three synonymous substitutions (codons 21, 78 and 136) and a new 24pb deletion (Δ69-77). We found significant regional variations between French regions in the frequency of the identified substitutions. After cloning of the PRNP ORF from animals presenting multiple non-synonymous polymorphisms, we identified six haplotypes and obtained a total of twelve genotypes. As in other European countries, we highlighted the apparent homogeneity of PRNP in the French roe deer and the existence of a greater diversity in the red deer. These results were in line with European phylogeographic studies on these two species.

Extraction of Pyrrole from Its Mixture with n-Hexadecane Using Protic Ionic Liquids.

The removal of nitrogen compounds from fuel via the conventional method, which is hydrodenitrogenation, is costly and involves catalysts and energy-intensive conditions (600 K and 300 atm). Recently, ionic liquids (ILs) have emerged as a promising alternative solvent for the denitrogenation of fuel oil. However, certain ILs are expensive and challenging to synthesize, prompting the exploration of protic ionic liquid (PIL) substitutes, which offer similar advantages to ILs. This study utilized the conductor-like screening model for real solvents (COSMO-RS) to predict the phase equilibria for three PILs-triethylammonium p-toluenesulfonate (TEA-TSA), triethylammonium salicylate (TEA-SA) and triethylammonium benzoate (TEA-BZ)-which were subsequently validated through experimental investigations. Liquid-liquid extraction experiments were conducted at 298 K and 1 atm, with pyrrole (serving as the model nitrogen compound) concentrations in n-hexadecane (representing the model fuel) ranging from 10 to 50 wt%. Additionally, the NRTL model effectively correlated the experimental tie lines. The obtained data indicated that TEA-TSA exhibited superior selectivity and distribution ratio compared to TEA-SA and TEA-BZ. All the ternary systems tested displayed positive slopes, suggesting a higher affinity of nitrogen compounds for the PIL. Supporting this observation, interaction energy (ΔE) and excess enthalpy (HE) were employed. The predicted outcomes revealed that TEA-TSA had high ΔE, and all PILs exhibited negative values of HE. The HE calculation underscored the significance of strong hydrogen bond interactions between pyrrole and the PIL for successful extraction.

Inter-observer consistency on subsolid nodule follow-up recommendation based on National Comprehensive Cancer Network (NCCN) guidelines in low-dose computed tomography (LDCT) lung cancer screening.

Follow-up management of pulmonary nodules is a crucial component of lung cancer screening. Consistency in follow-up recommendations is essential for effective lung cancer screening. This study aimed to assess inter-observer agreement on National Comprehensive Cancer Network (NCCN) guideline-based follow-up recommendation for subsolid nodules from low-dose computed tomography (LDCT) screening. A retrospective collection of LDCT reports from 2014 to 2017 for lung cancer screening was conducted using the Radiology Information System and keyword searches, focusing on subsolid nodules. A total of 110 LDCT cases containing subsolid nodules were identified. Two senior radiologists provided standardized follow-up recommendation. Follow-up recommendation was categorized into four groups (0-, 3-, 6-, and 12-month). To ensure overall balance and representativeness of the follow-up categories, 60 scans from 60 participants were included (distribution ratio 1:1:2:2). Cases were categorised into follow-up recommendation groups by five observers following NCCN guidelines. Fleiss' kappa statistic was used to evaluate inter-observer agreement. Overall accuracy rate for follow-up recommendation among five observers was 72.3%. Chest radiologists' overall agreement was significantly higher than radiology residents (P<0.01). The overall agreement among the five observers was moderate, with a Fleiss' kappa of 0.437. For all paired readers, the mean Cohen's kappa value was 0.603, with 95% confidence interval (CI) from 0.489 to 0.716. Chest radiologists demonstrated substantial agreement, evidenced by a Cohen's kappa of 0.655 (95% CI: 0.503-0.807). In contrast, the mean Cohen's kappa among radiology residents was 0.533 (95% CI: 0.501-0.565). The majority of cases with discrepancies, accounting for 73.5%, were associated with the same risk-dominant nodules. A higher proportion of part-solid nodule was a risk factor for discrepancies. Of the 600 paired readings, major discrepancies and substantial discrepancies were observed in 27.5% and 4.8% (29/600) of the cases. In subsolid nodules, category evaluation of observer follow-up recommendation based on NCCN guidelines achieved moderate consistency. Disagreements were mainly caused by measurement and type disagreements of identical risk-dominant nodules. Part-solid nodule was a contributor for discrepancies in follow-up recommendation. Major and substantial management discrepancies were 27.5% and 4.8% in the paired evaluations.

A partition-graph restricted cooperative game with incomplete information

In a partition-graph restricted cooperative game with incomplete information, it is assumed that a prior coalition takes part in the grand coalition N in form of communication structure. Before the grand coalition is formed, all the players participate in the cooperation just by communication structure. Hence, a new cooperative game with communication structure (a restricted game for short) is formed. In this study, a new value of a restricted game is proposed, which is defined by the Myserson value and the Shapley value. It is proved that the added value of grand coalition is distributed by a certain ratio (i.e., the Shapley value). By generalized the distribution ratio, a further extension of the proposed value is gotten, i.e., the weight extended value. This weight extended value is unique based on restricted component efficiency, weight fairness, weight symmetric across coalitions, null coalition property and restricted linearity.

Brown Adipose Stem Cell-Loaded Resilin Elastic Hydrogel Rebuilds Cardiac Function after Myocardial Infarction via Collagen I/III Reorganisation.

Irreversible fibrosis following myocardial infarction (MI) stiffens the infarcted myocardium, which remains challenging to restore. This study aimed to investigate whether the injectable RLP12 hydrogel, derived from recombinant resilin protein, could serve as a vehicle for stem cells to enhance the function of the infarcted myocardium. The RLP12 hydrogel was prepared and injected into the myocardium of rats with MI, and brown adipose-derived mesenchymal stem cells (BADSCs) were loaded. The survival and differentiation of BADSCs in vivo were investigated using immunofluorescence one week and four weeks after treatment, respectively. The heart function, MI area, collagen deposition, and microvessel density were further assessed four weeks after treatment through echocardiography, histology, immunohistochemistry, and immunofluorescence. The RLP12 hydrogel was prepared with a shear modulus of 10-15 kPa. Four weeks after transplantation, the RLP12 hydrogel significantly improved cardiac function by increasing microvessel density and reducing infarct area size and collagen deposition in MI rats. Furthermore, the distribution ratio of collagen III to I increased in both the centre and edge areas of the MI, indicating the improved compliance of the infarct heart. Moreover, the RLP12 hydrogel also promoted the survival and differentiation of BADSCs into cardiac troponin T- and α-smooth muscle-positive cells. The RLP12 hydrogel can be utilised as an injectable vehicle of BADSCs for treating MI and regulating collagen I and III expression profiles to improve the mechanical microenvironment of the infarct site, thereby restoring heart function. The study provides novel insights into the mechanical interactions between the hydrogel and the infarct microenvironment.

Inhibition of P-Glycoprotein Asymmetrically Alters the In Vivo Exposure Profile of SGC003F: A Novel Guanylate Cyclase Stimulator.

As a novel guanylate cyclase stimulator, SGC003F is being developed for the treatment of heart failure with a reduced ejection fraction (HFrEF). This study aimed to assess the effect of P-glycoprotein (P-gp) inhibition on SGC003F exposure in vivo, comparing plasma and tissue levels, and evaluating the role of P-gp in the small intestine, blood-brain barrier (BBB), and kidney in impacting the tissue exposure. Tariquidar, a P-gp inhibitor, was added to monolayer transport assays to observe the changes in the transmembrane characteristics of SGC003F. Rats were given SGC003F with tariquidar via various routes to measure plasma, tissue, urine, and fecal concentrations. The inclusion of tariquidar significantly altered the pharmacokinetics of SGC003F. In LLC-PK1-MDR1 cells, tariquidar reduced the efflux ratio of SGC003F from 6.56 to 1.28. In rats, it enhanced the plasma AUC by 3.05 or 1.61 times, increased the Cmax by 2.13 or 1.07 times, and notably improved bioavailability from 46.4% to 95%. Additionally, co-administration with tariquidar led to a decrease in fecal excretion and an increase in tissue exposure, with only a moderate effect on the partition ratios in the small intestine and brain. P-gp inhibition impacts SGC003F exposure, with plasma levels not fully reflecting tissue levels. P-gp in the small intestine and BBB affects SGC003F's pharmacokinetics, warranting further clinical drug-drug interaction (DDI) studies.

A novel exponential unsaturated bistable stochastic resonance-boosted incipient fault identification in rotating machineries

Abstract Stochastic resonance (SR) for weak fault detection stands as a significant constructive methodology leveraging noise in nonlinear information systems processing. In virtue of the SR technique in conjunction with coupled non-saturated nonlinear systems, an exponential unsaturated bistable stochastic resonance (EUBSR) model is developed to enhance output levels. By integrating the exponential monostable stochastic resonance system (ESR) and the unsaturated bistable stochastic resonance (UBSR) system through coupling coefficients, this model offers a broader spectrum of resonance characteristics. The performance of the EUBSR is evaluated based on the relevant indicators signal-to-noise ratio (SNR) and residence time distribution ratio. These indicators are treated as multi-objective functions, with the coati optimization algorithm employed to optimize both the parameters and coupling coefficients of the EUBSR model simultaneously. Moreover, the paper takes into account the interdependence of nonlinear systems and their interactions by considering both cascade and parallel models of the ESR and UBSR systems. Fault diagnosis is carried out on simulation signals and bearings to validate the effectiveness of the proposed EUBSR model. The results demonstrate that the EUBSR model surpasses not only its individual component models but also cascade and parallel models.

Sorption experiments as efficient as possible: Mini-column experiments (MCE) using HPLC-ICP-MS coupling with a new data analysis approach to determine sorption parameters

To quantify retention and sorption parameters, diffusion-, batch- or column experiments are common practice. However, these are either not close to nature, extremely time-consuming or material intensive. A promising approach to eliminate these problems is the performance of mini-column experiments (MCE). Due to dynamic retention and realistic solid–liquid ratios, these are close to nature and resource-efficient. The aim of this work is to perform highly controllable MCE using a HPLC (high-performance liquid chromatography) system and HPLC-ICP-MS (inductively coupled plasma mass spectrometry) coupling. With this approach, ultra-fast sorption experiments are possible only using 100–150 mg adsorbent and 160 mL eluent. That means, sorption experiments are even more time- and cost-efficient and also more controllable than with conventional methods. The presented method is based on a newly developed MCE-HPLC-ICP-MS coupling, which was applied to investigate the sorption of Eu(III) on kaolinite and sand in 10 mM NaCl. With that it was possible to carry out dynamic sorption experiments in just 5–15 h and thus determine e.g. maximum loading capacity (qmax) in a very short amount of time. Furthermore, a quantification method for eluates of high ionic strength is presented. Here, the sorption of Cs(I) on calcium silicate hydrate (C-S-H) phases in 10 mM and 100 mM NaCl was investigated. For validation, the sorption distribution ratios (Rd) obtained were compared with those from batch experiments. These agreed very well with each other and with those from the literature. Overall, with MCE more sorption parameters can be determined much faster, more accurately and more efficient than with the conventional methods.

Optimized Substrate Positioning Enables Switches in the C-H Cleavage Site and Reaction Outcome in the Hydroxylation-Epoxidation Sequence Catalyzed by Hyoscyamine 6β-Hydroxylase.

Hyoscyamine 6β-hydroxylase (H6H) is an iron(II)- and 2-oxoglutarate-dependent (Fe/2OG) oxygenase that produces the prolifically administered antinausea drug, scopolamine. After its namesake hydroxylation reaction, H6H then couples the newly installed C6 oxygen to C7 to produce the drug's epoxide functionality. Oxoiron(IV) (ferryl) intermediates initiate both reactions by cleaving C-H bonds, but it remains unclear how the enzyme switches the target site and promotes (C6)O-C7 coupling in preference to C7 hydroxylation in the second step. In one possible epoxidation mechanism, the C6 oxygen would─analogously to mechanisms proposed for the Fe/2OG halogenases and, in our more recent study, N-acetylnorloline synthase (LolO)─coordinate as alkoxide to the C7-H-cleaving ferryl intermediate to enable alkoxyl coupling to the ensuing C7 radical. Here, we provide structural and kinetic evidence that H6H does not employ substrate coordination or repositioning for the epoxidation step but instead exploits the distinct spatial dependencies of competitive C-H cleavage (C6 vs C7) and C-O-coupling (oxygen rebound vs cyclization) steps to promote the two-step sequence. Structural comparisons of ferryl-mimicking vanadyl complexes of wild-type H6H and a variant that preferentially 7-hydroxylates instead of epoxidizing 6β-hydroxyhyoscyamine suggest that a modest (∼10°) shift in the Fe-O-H(C7) approach angle is sufficient to change the outcome. The 7-hydroxylation:epoxidation partition ratios of both proteins increase more than 5-fold in 2H2O, reflecting an epoxidation-specific requirement for cleavage of the alcohol O-H bond, which, unlike in the LolO oxacyclization, is not accomplished by iron coordination in advance of C-H cleavage.

A comprehensive investigation into the mechanism of belt wear influencing heat partition ratio through force and temperature analysis during robotic belt grinding Inconel 718

Robotic belt grinding serves as a pivotal method for achieving precision machining in re-manufacturing of aeroengine components made of Inconel 718. During grinding, the heat partition ratio (Rw) significantly influences the quality of the machined workpiece, which is affected by many grinding parameters. Belt wear, which is an unavoidable phenomenon during grinding, can substantially impact Rw. However, previous research works have paid little attention to the effect of belt wear. In this study, the variation of Rw with belt wear is comprehensively investigated by observing heat generation and heat input. Firstly, the belt wear behaviors are qualitatively and quantitatively described. Then, the impact mechanism of belt wear on force-related characteristics is analyzed to clarify the change rule of heat generation. Following this, the variations of temperature-related characteristics during belt wear are examined. Meanwhile, the heat input is obtained by the combination of finite element analysis and the inverse heat method. Finally, a rapid growth followed by a gradual decrease pattern of Rw with belt wear is derived and analyzed. The findings in this paper lay a crucial foundation for controlling the grinding quality during robotic belt grinding Inconel 718.

Optimization of municipal solid waste incineration for low-NOx emissions through numerical simulation

With urbanization, municipal solid waste (MSW) generation is increasing. Traditional landfill methods face land shortages and environmental pollution. Waste incineration, which reduces waste and recovers resources, has become a key management method. However, nitrogen oxides (NOx) produced during incineration severely impact the environment, requiring improved control technologies. This study optimized three denitrification technologies—air staging, flue gas recirculation (FGR), and selective non-catalytic reduction (SNCR)—using numerical simulations. The research provides support for improving waste incinerator efficiency and stability while reducing NOx emissions, aiding the sustainable development of waste incineration technology. By optimizing the primary and secondary air distribution ratios, the initial NOx generation was reduced by 8.39%. When 20% of the recirculated flue gas was introduced as secondary air, NOx generation was reduced by 23.54%, and boiler efficiency increased to 83.78%. The study examined the impact of different sludge mixing ratios on the temperature and NOx emissions within the context of municipal solid waste (MSW) incineration. Initially, the study aimed to address the environmental concerns of NOx emissions during the incineration process by exploring how the introduction of sludge at various mixing ratios would affect combustion parameters. The results showed that a sludge mixing ratio between 3 and 13% optimized the combustion process with 7% being the most effective in balancing temperature control and NOx emissions. Specifically, the best value of the sludge mixing ratio refers to achieving an optimal reduction in NOx emissions while maintaining stable incinerator operation. The chemical compositions of the sludge included key elements such as carbon (C), hydrogen (H), nitrogen (N), sulfur (S), and oxygen (O), with approximate proportions of C: 31.2%, H: 4.7%, N: 2.5%, S: 0.6%, and O: 31.8%.