Complete kinetic model for esterification reaction of lauric acid with glycerol to synthesize glycerol monolaurate

Glycerol monolaurate(GML)is a widely used industrial chemical with excellent emulsification and antibacterial effect.The direct esterification of glycerol with lauric acid is the main method to synthesize GML.In this work,the kinetic process of direct esterification was systematically studied using p-toluenesulfonic acid as catalyst.A complete kinetic model of consecutive esterification reaction has been established,and the kinetic equation of acid catalysis was deduced.The isomerization reactions of GML and glycerol dilaurate were investigated.It was found that the reaction was an equilibrium reaction and the reaction rate was faster than the esterification reaction.The kinetic equations of the consecutive esterification reaction were obtained by experiments as k_(1)=(276+92261Xcat)exp(-37720/RT)and k_(2)=(80+4413Xcat)exp(-32240/RT).The kinetic results are beneficial to the optimization of operating conditions and reactor design in GML production process.

A rate-based method for dynamic analysis and optimal design of reactive extraction: n-Hexyl acetate esterification as an example

The dynamic analysis and optimal design of reactive extraction are challenging due to high nonlinearity of model equations and tough decision of judging criteria. In this work, a dynamic rate-based method is developed on g PROMS platform to get easy access to the solutions of reactive extraction with phase splitting. Based on rigorous criteria, dynamic analysis from initial state to final equilibrium(e.g., evolution of phase composition, mass transfer rate and reaction rate) and optimal design of operating conditions(e.g., extractant dosage and feed molar ratio) are achieved. To illustrate the method, the esterification of n-hexyl acetate is taken as an example. The approach proves to be reliable in the analysis and optimization of the exemplified system, which provides instructive reference for further process design and simulation of reactive extraction.

KINETIC MODELING OF ESTERIFICATION OF EPOXY RESIN IN THE PRESENCE OF TRIPHENYLPHOSPHINE FOR PRODUCING VINYL ESTER RESIN: MECHANISTIC RATE EQUATION

Due to its mechanical properties and ease of use, vinyl ester resin is enjoying increasing consideration. This resin normally is produced by reaction between epoxy resin and unsaturated carboxylic acid. In the present study, bis-phenol A based epoxy resin and methacrylic acid was used to produce vinyl ester resin. The reaction was conducted under both stoichiometric and non-stoichiometric conditions in the presence of triphenylphosphine as catalyst. The stoichiometric and non-stoichiometric experiments were conducted at 95, 100, 105 and 110℃ and at 90 and 95℃, respectively. The first order rate equation and mechanism based rate equation were examined. Parameters are evaluated by least square method. A comparison of mechanism based rate equation and experimental data show an excellent agreement. Finally, Arrhenius equation and activation energy were presented.

Preparative Resolution of Gatifloxacin Enantiomers with Pre-Column Esterification Strategy and Comparing Their Enantioselectivity to Bacteria and Antibody

Gatifloxacin （GFX） is a kind of chiral fluoroquinolones compound due to the methyl group at the C-3 position of the piperazine ring[1]. Although the enantiomers of GFX show similar levels of antimicrobial activity and pharmacokinetics[2], the other biological activities （i.e., toxicity or enantioselective recognition to various receptors in vivo） of GFX enantiomers have not yet been studied. With this in mind, we developed a rapid and cost-effective high performance liquid chromatographic （HPLC） separation procedure for GFX enantiomers with a pre-column esterification strategy.

Adiabatic correction for the esterification of acetic anhydride by methanol via accurate kinetics

In the field of adiabatic correction for complex reactions,a simple one-stage kinetic model was used to estimate the real reaction kinetics.However,this assumption simplified the real process,inevitably generated inaccurate or even unsafe results.Therefore,it was necessary to find a new correction method for complex reactions.In this work,esterification of acetic anhydride by methanol was chosen as an object reaction of study.The reaction was studied under different conditions by Reaction Calorimeter(RC1).Then,Thermal Safety Software(TSS)was used to establish the kinetic model and estimate the parameters,where,activation energies for three stages were67.09,81.02,73.77 kJ?mol^(-1)respectively,and corresponding frequency factors in logarithmic form were 16.05,19.59,15.72 s^(-1).In addition,two adiabatic tests were performed by Vent Sizing Package2(VSP2).For accurate correction of VSP2 tests,a new correction method based on Enhanced Fisher method was proposed.Combined with kinetics,adiabatic correction of esterification reaction was achieved.Through this research,accurate kinetic parameters for a three-step kinetic model of the esterification reaction were acquired.Furthermore,the correlation coefficients between simulated curves and corrected curves were 0.976 and 0.968,which proved the accuracy of proposed new adiabatic correction method.Based on this new method,conservative corrected results were able to be acquired and be applied in safety assessment.

Prediction model for corrosion rate of low-alloy steels under atmospheric conditions using machine learning algorithms

This work constructed a machine learning(ML)model to predict the atmospheric corrosion rate of low-alloy steels(LAS).The material properties of LAS,environmental factors,and exposure time were used as the input,while the corrosion rate as the output.6 dif-ferent ML algorithms were used to construct the proposed model.Through optimization and filtering,the eXtreme gradient boosting(XG-Boost)model exhibited good corrosion rate prediction accuracy.The features of material properties were then transformed into atomic and physical features using the proposed property transformation approach,and the dominant descriptors that affected the corrosion rate were filtered using the recursive feature elimination(RFE)as well as XGBoost methods.The established ML models exhibited better predic-tion performance and generalization ability via property transformation descriptors.In addition,the SHapley additive exPlanations(SHAP)method was applied to analyze the relationship between the descriptors and corrosion rate.The results showed that the property transformation model could effectively help with analyzing the corrosion behavior,thereby significantly improving the generalization ability of corrosion rate prediction models.

Pulse rate estimation based on facial videos:an evaluation and optimization of the classical methods using both self-constructed and public datasets

Pulse rate is one of the important characteristics of traditional Chinese medicine pulse diagnosis,and it is of great significance for determining the nature of cold and heat in diseases.The prediction of pulse rate based on facial video is an exciting research field for getting palpation information by observation diagnosis.However,most studies focus on optimizing the algorithm based on a small sample of participants without systematically investigating multiple influencing factors.A total of 209 participants and 2,435 facial videos,based on our self-constructed Multi-Scene Sign Dataset and the public datasets,were used to perform a multi-level and multi-factor comprehensive comparison.The effects of different datasets,blood volume pulse signal extraction algorithms,region of interests,time windows,color spaces,pulse rate calculation methods,and video recording scenes were analyzed.Furthermore,we proposed a blood volume pulse signal quality optimization strategy based on the inverse Fourier transform and an improvement strategy for pulse rate estimation based on signal-to-noise ratio threshold sliding.We found that the effects of video estimation of pulse rate in the Multi-Scene Sign Dataset and Pulse Rate Detection Dataset were better than in other datasets.Compared with Fast independent component analysis and Single Channel algorithms,chrominance-based method and plane-orthogonal-to-skin algorithms have a more vital anti-interference ability and higher robustness.The performances of the five-organs fusion area and the full-face area were better than that of single sub-regions,and the fewer motion artifacts and better lighting can improve the precision of pulse rate estimation.

Dynamic interactive bitwise meta-holography with ultra-high computational and display frame rates

Interactive holography offers unmatched levels of immersion and user engagement in the field of future display.Despite of the substantial progress has been made in dynamic meta-holography,the realization of real-time,highly smooth interactive holography remains a significant challenge due to the computational and display frame rate limitations.In this study,we introduced a dynamic interactive bitwise meta-holography with ultra-high computational and display frame rates.To our knowledge,this is the first reported practical dynamic interactive metasurface holographic system.We spa-tially divided the metasurface device into multiple distinct channels,each projecting a reconstructed sub-pattern.The switching states of these channels were mapped to bitwise operations on a set of bit values,which avoids complex holo-gram computations,enabling an ultra-high computational frame rate.Our approach achieves a computational frame rate of 800 kHz and a display frame rate of 23 kHz on a low-power Raspberry Pi computational platform.According to this methodology,we demonstrated an interactive dynamic holographic Tetris game system that allows interactive gameplay,color display,and on-the-fly hologram creation.Our technology presents an inspiration for advanced dynamic meta-holography,which is promising for a broad range of applications including advanced human-computer interaction,real-time 3D visualization,and next-generation virtual and augmented reality systems.

INTERFACE BEHAVIOR AND DECAY RATES OF COMPRESSIBLE NAVIER-STOKES SYSTEM WITH DENSITY-DEPENDENT VISCOSITY AND A VACUUM

In this paper,we study the one-dimensional motion of viscous gas near a vacuum,with the gas connecting to a vacuum state with a jump in density.The interface behavior,the pointwise decay rates of the density function and the expanding rates of the interface are obtained with the viscosity coefficientμ(ρ)=ρ^(α)for any 0<α<1;this includes the timeweighted boundedness from below and above.The smoothness of the solution is discussed.Moreover,we construct a class of self-similar classical solutions which exhibit some interesting properties,such as optimal estimates.The present paper extends the results in[Luo T,Xin Z P,Yang T.SIAM J Math Anal,2000,31(6):1175-1191]to the jump boundary conditions case with density-dependent viscosity.

The Probability Density Function Related to Shallow Cumulus Entrainment Rate and Its Influencing Factors in a Large-Eddy Simulation

The process of entrainment-mixing between cumulus clouds and the ambient air is important for the development of cumulus clouds.Accurately obtaining the entrainment rate(λ)is particularly important for its parameterization within the overall cumulus parameterization scheme.In this study,an improved bulk-plume method is proposed by solving the equations of two conserved variables simultaneously to calculateλof cumulus clouds in a large-eddy simulation.The results demonstrate that the improved bulk-plume method is more reliable than the traditional bulk-plume method,becauseλ,as calculated from the improved method,falls within the range ofλvalues obtained from the traditional method using different conserved variables.The probability density functions ofλfor all data,different times,and different heights can be well-fitted by a log-normal distribution,which supports the assumed stochastic entrainment process in previous studies.Further analysis demonstrate that the relationship betweenλand the vertical velocity is better than other thermodynamic/dynamical properties;thus,the vertical velocity is recommended as the primary influencing factor for the parameterization ofλin the future.The results of this study enhance the theoretical understanding ofλand its influencing factors and shed new light on the development ofλparameterization.

Experimental study on the effect of unloading rate on gneiss rockburst

Rockburst are often encountered in tunnel construction due to the complex geological conditions.To study the influence of unloading rate on rockburst,gneiss rockburst experiments were conducted under three groups of unloading rates.A high-speed photography system and acoustic emission(AE)system were used to monitor the entire process of rockburst process in real-time.The results show that the intensity of gneiss rockburst decreases with decrease of unloading rate,which is manifested as the reduction of AE energy and fragments ejection velocity.The mechanisms are proposed to explain this effect:(i)The reduction of unloading rate changes the crack propagation mechanism in the process of rockburst.This makes the rockbursts change from the tensile failure mechanism at high unloading rate to the tension-shear mixed failure mechanism at low unloading rate,and more energy released in the form of shear crack propagation.Then,less strain energy is converted into kinetic energy of fragments ejection.(ii)Less plate cracking degree of gneiss has taken shape due to decrease of unloading rate,resulting in the destruction of rockburst incubation process.The enlightenments of reducing the unloading rate for the project are also described quantitatively.The rockburst magnitude is reduced from the medium magnitude at the unloading rate of 0.1 MPa/s to the slight magnitude at the unloading rate of 0.025 MPa/s,which was judged by the ejection velocity.

A new era of mutation rate analyses: Concepts and methods

The mutation rate is a pivotal biological characteristic,intricately governed by natural selection and historically garnering considerable attention.Recent advances in high-throughput sequencing and analytical methodologies have profoundly transformed our understanding in this domain,ushering in an unprecedented era of mutation rate research.This paper aims to provide a comprehensive overview of the key concepts and methodologies frequently employed in the study of mutation rates.It examines various types of mutations,explores the evolutionary dynamics and associated theories,and synthesizes both classical and contemporary hypotheses.Furthermore,this review comprehensively explores recent advances in understanding germline and somatic mutations in animals and offers an overview of experimental methodologies,mutational patterns,molecular mechanisms,and driving forces influencing variations in mutation rates across species and tissues.Finally,it proposes several potential research directions and pressing questions for future investigations.

Present-day Upper-crustal Strain Rate Field in Southeastern Tibet and its Geodynamic Implications:Constraints from GPS Measurements with ABIC Method

The Earth’s surface kinematics and deformation are fundamental to understanding crustal evolution.An effective research approach is to estimate regional motion field and deformation fields based on modern geodetic networks.If the discrete observed velocity field is obtained,the velocity related fields,such as dilatation rate and maximum shear strain rate,can be estimated by applying varied mathematical approaches.This study applied Akaike's Bayesian Information Criterion(ABIC)method to calculate strain rate fields constrained by GPS observations in the southeast Tibetan Plateau.Comparison with results derived from other three methods revealed that our ABIC-derived strain rate fields were more precise.The maximum shear strain rate highlighted the Xianshuihe–Xiaojiang fault system as the main boundary for the outward migration of material in southeastern Tibet,indicating rotation of eastern Tibet material around the eastern Himalaya rather than whole extrusion along a fixed channel.Additionally,distinct dilatation rate patterns in the northeast and southwest regions of the fault system were observed.The northeast region,represented by the Longmenshan area,exhibited negative dilatational anomalies;while the southwest region,represented by the Jinsha River area north of 29°N,displayed positive dilatational anomalies.This indicates compression in the former and extension in the latter.Combined with deep geophysical observations,we believe that the upper and lower crusts of the Jinsha River area north of 29°N are in an entire expanding state,probably caused by the escape-drag effect of material.The presence of a large,low-viscosity region south of 29°N may not enable the entire escape of the crust,but instead result in a differential escape of the lower crust faster than the upper crust.

Federated Learning Model for Auto Insurance Rate Setting Based on Tweedie Distribution

In the assessment of car insurance claims,the claim rate for car insurance presents a highly skewed probability distribution,which is typically modeled using Tweedie distribution.The traditional approach to obtaining the Tweedie regression model involves training on a centralized dataset,when the data is provided by multiple parties,training a privacy-preserving Tweedie regression model without exchanging raw data becomes a challenge.To address this issue,this study introduces a novel vertical federated learning-based Tweedie regression algorithm for multi-party auto insurance rate setting in data silos.The algorithm can keep sensitive data locally and uses privacy-preserving techniques to achieve intersection operations between the two parties holding the data.After determining which entities are shared,the participants train the model locally using the shared entity data to obtain the local generalized linear model intermediate parameters.The homomorphic encryption algorithms are introduced to interact with and update the model intermediate parameters to collaboratively complete the joint training of the car insurance rate-setting model.Performance tests on two publicly available datasets show that the proposed federated Tweedie regression algorithm can effectively generate Tweedie regression models that leverage the value of data fromboth partieswithout exchanging data.The assessment results of the scheme approach those of the Tweedie regressionmodel learned fromcentralized data,and outperformthe Tweedie regressionmodel learned independently by a single party.

Facile Resolution of Racemic 4-Phenyl-2-hydroxy Butyrate via Enzymatic Esterification and Transesterification

The optically active R-4-phenyl-2-hydroxy butyrates were prepared by esterification of the racemic acid or transesterification of the racemic ester catalyzed by lipase from Candida cyclindra (CCL) in organic media.

A performance-based hybrid deep learning model for predicting TBM advance rate using Attention-ResNet-LSTM

The technology of tunnel boring machine(TBM)has been widely applied for underground construction worldwide;however,how to ensure the TBM tunneling process safe and efficient remains a major concern.Advance rate is a key parameter of TBM operation and reflects the TBM-ground interaction,for which a reliable prediction helps optimize the TBM performance.Here,we develop a hybrid neural network model,called Attention-ResNet-LSTM,for accurate prediction of the TBM advance rate.A database including geological properties and TBM operational parameters from the Yangtze River Natural Gas Pipeline Project is used to train and test this deep learning model.The evolutionary polynomial regression method is adopted to aid the selection of input parameters.The results of numerical exper-iments show that our Attention-ResNet-LSTM model outperforms other commonly-used intelligent models with a lower root mean square error and a lower mean absolute percentage error.Further,parametric analyses are conducted to explore the effects of the sequence length of historical data and the model architecture on the prediction accuracy.A correlation analysis between the input and output parameters is also implemented to provide guidance for adjusting relevant TBM operational parameters.The performance of our hybrid intelligent model is demonstrated in a case study of TBM tunneling through a complex ground with variable strata.Finally,data collected from the Baimang River Tunnel Project in Shenzhen of China are used to further test the generalization of our model.The results indicate that,compared to the conventional ResNet-LSTM model,our model has a better predictive capability for scenarios with unknown datasets due to its self-adaptive characteristic.

Construction of a Computational Scheme for the Fuzzy HIV/AIDS Epidemic Model with a Nonlinear Saturated Incidence Rate

This work aimed to construct an epidemic model with fuzzy parameters.Since the classical epidemic model doesnot elaborate on the successful interaction of susceptible and infective people,the constructed fuzzy epidemicmodel discusses the more detailed versions of the interactions between infective and susceptible people.Thenext-generation matrix approach is employed to find the reproduction number of a deterministic model.Thesensitivity analysis and local stability analysis of the systemare also provided.For solving the fuzzy epidemic model,a numerical scheme is constructed which consists of three time levels.The numerical scheme has an advantage overthe existing forward Euler scheme for determining the conditions of getting the positive solution.The establishedscheme also has an advantage over existing non-standard finite difference methods in terms of order of accuracy.The stability of the scheme for the considered fuzzy model is also provided.From the plotted results,it can beobserved that susceptible people decay by rising interaction parameters.

Machine learning-based comparison of factors influencing estimated glomerular filtration rate in Chinese women with or without nonalcoholic fatty liver

BACKGROUND The prevalence of non-alcoholic fatty liver(NAFLD)has increased recently.Subjects with NAFLD are known to have higher chance for renal function impairment.Many past studies used traditional multiple linear regression(MLR)to identify risk factors for decreased estimated glomerular filtration rate(eGFR).However,medical research is increasingly relying on emerging machine learning(Mach-L)methods.The present study enrolled healthy women to identify factors affecting eGFR in subjects with and without NAFLD(NAFLD+,NAFLD-)and to rank their importance.AIM To uses three different Mach-L methods to identify key impact factors for eGFR in healthy women with and without NAFLD.METHODS A total of 65535 healthy female study participants were enrolled from the Taiwan MJ cohort,accounting for 32 independent variables including demographic,biochemistry and lifestyle parameters(independent variables),while eGFR was used as the dependent variable.Aside from MLR,three Mach-L methods were applied,including stochastic gradient boosting,eXtreme gradient boosting and elastic net.Errors of estimation were used to define method accuracy,where smaller degree of error indicated better model performance.RESULTS Income,albumin,eGFR,High density lipoprotein-Cholesterol,phosphorus,forced expiratory volume in one second(FEV1),and sleep time were all lower in the NAFLD+group,while other factors were all significantly higher except for smoking area.Mach-L had lower estimation errors,thus outperforming MLR.In Model 1,age,uric acid(UA),FEV1,plasma calcium level(Ca),plasma albumin level(Alb)and T-bilirubin were the most important factors in the NAFLD+group,as opposed to age,UA,FEV1,Alb,lactic dehydrogenase(LDH)and Ca for the NAFLD-group.Given the importance percentage was much higher than the 2nd important factor,we built Model 2 by removing age.CONCLUSION The eGFR were lower in the NAFLD+group compared to the NAFLD-group,with age being was the most important impact factor in both groups of healthy Chinese women,followed by LDH,UA,FEV1 and Alb.However,for the NAFLD-group,TSH and SBP were the 5th and 6th most important factors,as opposed to Ca and BF in the NAFLD+group.

Prediction of corrosion rate for friction stir processed WE43 alloy by combining PSO-based virtual sample generation and machine learning

The corrosion rate is a crucial factor that impacts the longevity of materials in different applications.After undergoing friction stir processing(FSP),the refined grain structure leads to a notable decrease in corrosion rate.However,a better understanding of the correlation between the FSP process parameters and the corrosion rate is still lacking.The current study used machine learning to establish the relationship between the corrosion rate and FSP process parameters(rotational speed,traverse speed,and shoulder diameter)for WE43 alloy.The Taguchi L27 design of experiments was used for the experimental analysis.In addition,synthetic data was generated using particle swarm optimization for virtual sample generation(VSG).The application of VSG has led to an increase in the prediction accuracy of machine learning models.A sensitivity analysis was performed using Shapley Additive Explanations to determine the key factors affecting the corrosion rate.The shoulder diameter had a significant impact in comparison to the traverse speed.A graphical user interface(GUI)has been created to predict the corrosion rate using the identified factors.This study focuses on the WE43 alloy,but its findings can also be used to predict the corrosion rate of other magnesium alloys.

Alleviation of the plastic deformation of gel ink under strong stress through an esterification of xanthan gum reinforcing its double helix structure

As a natural organic polymer,xanthan gum(XG)can alleviate the plastic deformation of gel ink under strong stress and realize the reasonable regulation of the rheological properties of gel ink.However,as the double-helix structure connected by hydrogen bonds cannot resist the mechanical environment of strong stress,XG shows poor shear resistance.In this study,a polymer gel with interpenetrating polymer network structure was prepared by esterifying XG,taking polystyrene maleic anhydride(SMA)as the modifier.In addition to retaining the excellent rheological properties of XG,the generated polymer gel also exhibited high shear resistance.The optimal addition amount of the esterification reaction modifier was determined as mXG:mSMA=5:3 according to the gel ink standard.With this amount,the viscosity of the modified xanthan gum(SXG)gel increased to 1578.8 mPa·s and 100.7 mPa·s at shear rates of 4 s1 and 383 s1,respectively,and the shear resistance increased more than 2 times compared to the unmodified one.It is because of the ester bond formed by esterification that the reaction strengthens the interaction between molecular segments,enabling the new gel to resist to strong mechanical stress.The new polymer gel studied in this paper and the proposed mechanism of action provide new insights for the development of high-end gel ink and also provide theoretical support for the study of rheological properties of non-Newtonian fluids.