Prediction of Shear Bond Strength of Asphalt Concrete Pavement Using Machine Learning Models and Grid Search Optimization Technique

Determination of Shear Bond strength(SBS)at interlayer of double-layer asphalt concrete is crucial in flexible pavement structures.The study used three Machine Learning(ML)models,including K-Nearest Neighbors(KNN),Extra Trees(ET),and Light Gradient Boosting Machine(LGBM),to predict SBS based on easily determinable input parameters.Also,the Grid Search technique was employed for hyper-parameter tuning of the ML models,and cross-validation and learning curve analysis were used for training the models.The models were built on a database of 240 experimental results and three input variables:temperature,normal pressure,and tack coat rate.Model validation was performed using three statistical criteria:the coefficient of determination(R2),the Root Mean Square Error(RMSE),and the mean absolute error(MAE).Additionally,SHAP analysis was also used to validate the importance of the input variables in the prediction of the SBS.Results show that these models accurately predict SBS,with LGBM providing outstanding performance.SHAP(Shapley Additive explanation)analysis for LGBM indicates that temperature is the most influential factor on SBS.Consequently,the proposed ML models can quickly and accurately predict SBS between two layers of asphalt concrete,serving practical applications in flexible pavement structure design.

Analysis of the Pull Effect of Local Government Special-Purpose Bond Investment on Economic Growth Under the Input-Output Framework

In this paper,we discuss the development process of local government special bonds,and the role channels of local government special debt investment in driving China’s economic growth.Based on the specific decomposition of Xinjiang local government special bond investment,this paper uses the non-competitive input-output model for the first time to analyze the net pulling effect of Xinjiang local government special bond investment on Xinjiang’s GDP and employment in 2020.Two measure calibers are set in this paper based on whether the financing costs are considered or not;in addition,we set up four scenarios based on two conditions:Whether to consider retained fun and whether to consider using special-purpose bond investment to leverage social capital.The results show that:1)when financing costs are not considered,the RMB77.4 billion local government special-purpose bonds can push the GDP of Xinjiang to grow by RMB42.27 billion,RMB35.12 billion,RMB77.548billion and RMB69.34 billion respectively under the four scenarios;2)when financing costs are not considered,the number of jobs driven by the RMB77.4 billion local government special-purpose bonds was respectively 372,300,324,500,718,500 and 601,300 in the four scenarios;3)when financing costs are considered,the RMB77.4 billion local government special-purpose bonds can push the GDP of Xinjiang to grow by RMB71.876 billion and RMB64.268 billion under scenario 3)and scenario 4).

基于JK落重和Bond球磨功指数试验的铁矿石碎磨特性及流程模拟计算

弓长岭选厂目前采用传统的“三段一闭路破碎”、“阶段磨矿”的碎磨工艺流程,存在生产工艺流程长且磨矿能耗偏高等问题。因此拟在粗碎后增加(半)自磨作业,降低进入球磨物料的粒度,以期降低磨矿作业能耗,优化碎磨作业工艺流程,提高选厂的作业生产能力,降低磨矿作业生产成本。试验原料铁矿石品位为28.27%,其中铁主要以磁铁矿的形式存在,脉石主要为SiO2,含量为48.61%。以鞍钢弓长岭选厂作业流程中粗碎产品进行JK落重试验,细碎产品进行Bond球磨功指数试验,对矿石的碎磨特性参数进行深入研究。研究结果表明,矿石的冲击破碎模型t10=70.099×(1-exp-0.647×Ecs),其中A为冲击粉碎参数,其值为70.099,b为0.647,A×b为45.354,矿石的抗冲击破碎能力属于中等级别,且随着颗粒粒度的减小而增大;矿石磨蚀系数ta为0.361,抗磨蚀能力为中等级别;矿石的相对密度为3.26。Bond球磨功指数试验获得的功指数Wib=11.7665kWh/t,属于中硬矿石,可以采用(半)自磨工艺。半自磨机设计给矿粒度为F80=160mm,最终产品粒度P80=86μm,JKsimMet软件模拟结果表明,需要2台Φ8.8m×5.1m半自磨机(装机功率7000kW)可满足生产要求。该试验结果对后续选厂工艺流程的优化具有重要意义。

Accelerating Oxygen Electrocatalysis Kinetics on Metal-Organic Frameworks via Bond Length Optimization

Metal-organic frameworks(MOFs)have been developed as an ideal platform for exploration of the relationship between intrinsic structure and catalytic activity,but the limited catalytic activity and stability has hampered their practical use in water splitting.Herein,we develop a bond length adjustment strategy for optimizing naphthalene-based MOFs that synthesized by acid etching Co-naphthalenedicarboxylic acid-based MOFs(donated as AE-CoNDA)to serve as efficient catalyst for water splitting.AE-CoNDA exhibits a low overpotential of 260 mV to reach 10 mA cm^(−2)and a small Tafel slope of 62 mV dec^(−1)with excellent stability over 100 h.After integrated AE-CoNDA onto BiVO_(4),photocurrent density of 4.3 mA cm^(−2)is achieved at 1.23 V.Experimental investigations demonstrate that the stretched Co-O bond length was found to optimize the orbitals hybridization of Co 3d and O 2p,which accounts for the fast kinetics and high activity.Theoretical calculations reveal that the stretched Co-O bond length strengthens the adsorption of oxygen-contained intermediates at the Co active sites for highly efficient water splitting.

Covalency competition induced selective bond breakage and surface reconstruction in manganese cobaltite towards enhanced electrochemical charge storage

Manganese cobaltite(MnCo_(2)_(4))is a promising electrode material because of its attractive redox chemistry and excellent charge storage capability.Our previous work demonstrated that the octahedrally-coordinated Mn are prone to react with the hydroxyl ions in alkaline electrolyte upon electrochemical cycling and separates on the surface of spinel to reconstruct into d-MnO_(2) nanosheets irreversibly,thus results in a change of the reaction mechanism with Kþion intercalation.However,the low capacity has greatly limited its practical application.Herein,we found that the tetrahedrally-coordinated Co_(2) þions were leached when MnCo_(2)_(4) was equilibrated in 1 mol L^(-1) HCl solution,leading to the formation of layered CoOOH on MnCo_(2)_(4) surface which is originated from the covalency competition induced selective breakage of the CoT–O bond in CoT–O–CoO and subsequent rearrangement of free Co_(6) octahedra.The as-formed CoOOH is stable upon cycling in alkaline electrolyte,exhibits conversion reaction mechanism with facile proton diffusion and is free of massive structural evolution,thus enables utilization of the bulk electrode material and realizes enhanced specific capacity as well as facilitated charge transfer and ion diffusion.In general,our work not only offers a feasible approach to deliberate modification of MnCo_(2)_(4)'s surface structure,but also provides an in-depth understanding of its charge storage mechanism,which enables rational design of the spinel oxides with promising charge storage properties.

Transient liquid phase bonding of DD5 superalloy using a designed interlayer: microstructure and mechanical properties

Nickel based single crystal superalloy is currently widely used as the material for turbine blades in aerospace engines.However,metallurgical defects during the manufacturing process and damage during harsh environmental service are inevitable challenges for turbine blades.Therefore,bonding techniques play a very important role in the manufacturing and repair of turbine blades.The transient liquid phase(TLP)bonding of DD5 Ni-based single crystal superalloy was performed using the designed H1 interlayer.A new third-generation Ni-based superalloy T1 powder was mixed with H1 powder as another interlayer to improve the mechanical properties of the bonded joints.The res-ults show that,such a designed H1 interlayer is beneficial to the improvement of shear strength of DD5 alloy bonded joints by adjusting the bonding temperature and the prolongation of holding time.The maximum shear strength at room temperature of the joint with H1 interlayer reached 681 MPa when bonded at 1260℃for 3 h.The addition of T1 powder can effectively reduce holding time or relatively lower bond-ing temperature,while maintaining relatively high shear strength.When 1 wt.%T1 powder was mixed into H1 interlayer,the maximum room temperature shear strength of the joint bonded at 1260℃reached 641 MPa,which could be obtained for only 1 h.Considering the bonding temperature and the efficiency,the acceptable process parameter of H1+5 wt.%T1 interlayer was 1240℃/2 h,and the room tem-perature shear strength reached 613 MPa.

Microstructural evolution and micro-mechanical properties of non-isothermal solidified zone in TLP bonded Ni-based superalloy joints

Transient liquid phase(TLP)bonding is a promising process for the joining and repairing of nickel-base superalloys.One of the most important parameters in TLP bonding is the bonding time required for suf-ficient isothermal solidification which prevents the formation of undesirable precipitated phases.In the present work,the effect of bonding time on the microstructure,type,and evolution of precipitates in the non-isothermal solidified zone(NSZ)and their effect on micro-mechanical properties were systemat-ically investigated using multi-scale tests in TLP bonded Mar-M247 superalloy joints with Ni-15.2Cr-3.74B interlayer at 1230℃.For a bonding time of 5 min,dual-phase M_(23)(C,B)_(6)-γ/γ’(where M is a mix-ture of Hf,Ta,Cr,and Ni)with eutectic configuration was formed in NSZ.With the increase in bonding time,the evolution of NSZ microstructure can be summed up as eutectic M_(23)(C,B)_(6)-γ/γ’,semi-striping dual-phase M_(23)(C,B)_(6)-γ/γ’,discontinuously striping M_(23)(C,B)_(6)-γ/γ’,followed by the disintegration of NSZ.As the NSZ counterpart,the isothermal solidified zone(ISZ)is mainly composed ofγ/γ’.Ac-companied by the dissolution of M_(23)(C,B)_(6) in the centerline,the proportion of the ISZ increases greatly until the joints are completely occupied by ISZ.Finally,a bamboo-like structure with domain size of-100μm was formed in the joint centerline,along withγ’reorganized themselves all into cubic shapes and distributed homogeneously.Mechanical property tests demonstrated that in comparison to samples with longer bonding time,the NSZ of the shortest bonding time(5 min)has the highest strength and a subsequent decrease in strength was observed with prolonging the bonding time and post-bond heat treatment.Furthermore,possible solidification/transformation path,segregation behavior,and formation mechanism of NSZ/ISZ evolution were discussed.

Hybrid bonding of GaAs and Si wafers at low temperature by Ar plasma activation

High-quality bonding of 4-inch GaAs and Si is achieved using plasma-activated bonding technology.The influence of Ar plasma activation on surface morphology is discussed.When the annealing temperature is 300℃,the bonding strength reaches a maximum of 6.2 MPa.In addition,a thermal stress model for GaAs/Si wafers is established based on finite element analysis to obtain the distribution of equivalent stress and deformation variables at different temperatures.The shape varia-tion of the wafer is directly proportional to the annealing temperature.At an annealing temperature of 400℃,the maximum protrusion of 4 inches GaAs/Si wafers is 3.6 mm.The interface of GaAs/Si wafers is observed to be dense and defect-free using a transmission electron microscope.The characterization of interface elements by X-ray energy dispersion spectroscopy indi-cates that the elements at the interface undergo mutual diffusion,which is beneficial for improving the bonding strength of the interface.There is an amorphous transition layer with a thickness of about 5 nm at the bonding interface.The preparation of Si-based GaAs heterojunctions can enrich the types of materials required for the development of integrated circuits,improve the performance of materials and devices,and promote the development of microelectronics technology.

Chemically bonded BiVO_(4)/Bi_(19)Cl_(3)S_(27) heterojunction with fast hole extraction dynamics for continuous CO_(2) photoreduction

Surface charge localization and inferior charge transfer efficiency seriously restrict the supply of reactive hydrogen and the reaction dynamics of CO_(2) photoreduction performance of photocatalysts.Herein,chemically bonded BiVO_(4)/Bi_(19)Cl_(3)S_(27)(BVO/BCS)S-scheme heterojunction with a strong internal electric field is designed.Experimental and density function theory calculation results confirm that the elaborated heterojunction accelerates the vectorial migration of photogenerated charges from BiVO_(4) to Bi_(19)Cl_(3)S_(27) via the interfacial chemical bonding interactions(i.e.,Bi-O and Bi-S bonds)between Bi atoms of BVO and S atoms of BCS or Bi atoms of BCS and O atoms of BVO under light irradiation,breaking the interfacial barrier and surface charge localization of Bi_(19)Cl_(3)S_(27),and further decreasing the energy of reactive hydrogen generation,CO_(2) absorption and activation.The separation efficiency of photogenerated carriers is much more efficient than that counterpart individual in BVO/BCS S-scheme heterojunction system.As a result,BVO/BCS heterojunction exhibits a significantly improved continuous photocatalytic performance for CO_(2) reduction and the 24 h CO yield reaches 678.27μmol⋅g^(-1).This work provides an atomic-level insight into charge transfer kinetics and CO_(2) reduction mechanism in S-scheme heterojunction.

Biomass valorization via electrocatalytic carbon–carbon bond cleavage

Renewable electrocatalytic upgrading of biomass feedstocks into valuable chemicals is one of the promising strategies to relieve the pressure of traditional energy-based systems.Through electrocatalytic carbon–carbon bond cleavage of high selectivity,various functionalized molecules,such as organic acids,amides,esters,and nitriles,have great potential to be accessed from biomass.However,it has merely received finite concerns and interests in the biorefinery.This review first showcases the research progress on the electrocatalytic conversion of lipid/sugar-and lignin-derived molecules(e.g.,glycerol,mesoerythritol,xylose,glucose,1-phenylethanol,and cyclohexanol)into organic acids via specific carbon–carbon bond scission processes,with focus on disclosing reaction mechanisms,recognizing actual active species,and collecting feasible modification strategies.For the guidance of further extensive studies on biomass valorization,organic transformations via a variety of reactions,including decarboxylation,ring-opening,rearrangement,reductive hydrogenation,and carboxylation,are also disclosed for the construction of similar carbon skeletons/scaffolds.The remaining challenges,prospective applications,and future objectives in terms of biomass conversion are also proposed.This review is expected to provide references to develop renewed electrocatalytic carbon–carbon bond cleavage transformation paths/strategies for biomass upgrading.

Creep properties of bimetal Al/SiC/Cu compositesfabricated via accumulative roll bonding process

In the present study,microstructural evolution,mechanical and creep properties of Al/SiC/Cu composite stripsfabricated via accumulative roll bonding(ARB)process were studied.The obtained results showed the formation of anatomic diffusion layer with thickness of about 17μm at the interface during the ARB under three creep loadingconditions namely 30 MPa at 225℃,35 MPa at 225℃,and 35 MPa at 275℃.An generated intermetallic compoundresulted in a 40%increase of interface thickness near Al.The stress level decreased by 13%at constant temperature withno signi fi cant effect on the interface thickness,and the creep failure time declined by 44%.It was observed that atconstant temperatures,the second slope of the creep curve reached to 39%with increasing stress level,then,it dropped to2%with a little temperature rising.After creep test under 35 MPa at 275℃,the sample displays the presence of 60%Aland 40%Cu,containing brittle Al_(2)Cu intermetallic compound at the interface.Applied temperature and stress had effecton the creep properties,specially increasing the slope of creep curves with higher stresses.

Achieving Narrowed Bandgaps and Blue-Light Excitability in Zero-Dimensional Hybrid Metal Halide Phosphors via Introducing Cation-Cation Bonding

Zero-dimensional(0D)hybrid metal halides,which consist of organic cations and isolated inorganic metal halide anions,have emerged as phosphors with efficient broadband emissions.However,these materials generally have too wide bandgaps and thus cannot be excited by blue light,which hinders their applications for efficient white light-emitting diodes(WLEDs).The key to achieving a blue-light-excitable 0D hybrid metal halide phosphor is to reduce the fundamental bandgap by rational chemical design.In this work,we report two designed hybrid copper(I)iodides,(Ph_(3)MeP)_(2)Cu_(4)I_(6)and(Cy_(3)MeP)_(2)Cu_(4)I_(6),as blue-light-excitable yellow phosphors with ultrabroadband emission.In these compounds,the[Cu_(4)I_(6)]^(2-)anion forms an I6 octahedron centered on a cationic Cu_(4)tetrahedron.The strong cation-cation bonding within the unique cationic Cu_(4)tetrahedra enables significantly lowered conduction band minimums and thus narrowed bandgaps,as compared to other reported hybrid copper(I)iodides.The ultrabroadband emission is attributed to the coexistence of free and self-trapped excitons.The WLED using the[Cu_(4)I_(6)]^(2-)anion-based single phosphor shows warm white light emission,with a high luminous efficiency of 65 Im W^(-1)and a high color rendering index of 88.This work provides strategies to design narrow-bandgap 0D hybrid metal halides and presents two first examples of blue-light-excitable 0D hybrid metal halide phosphors for efficient WLEDs.

Configuring single-layer MXene nanosheet onto natural wood fiber via C-Ti-C covalent bonds for high-stability Li-S batteries

Lithium-sulfur batteries(LSBs)are considered promising candidates for next-generation battery technologies owing to their outstanding theoretical energy density and cost-effectiveness.However,the low conductivity and polysulfide shuttling effect of S cathodes severely hamper the practical performance of LSBs.Herein,in situ-generated single layer MXene nanosheet/hierarchical porous carbonized wood fiber(MX/PCWF)composites are prepared via a nonhazardous eutectic activation strategy coupled with pyrolysis-induced gas diffusion.The unique architecture,wherein single layer MXene nanosheets are constructed on carbonized wood fiber walls,ensures rapid polysulfide conversion and continuous electron transfer for redox reactions.The C-Ti-C bonds formed between MXene and PCWF can considerably expedite the conversion of polysulfides,effectively suppressing the shuttle effect.An impressive capacity of 1301.1 m A h g^(-1)at 0.5 C accompanied by remarkable stability is attained with the MX/PCWF host,as evidenced by the capacity maintenance of 722.6 m A h g^(-1)after 500 cycles.Notably,the MX/PCWF/S cathode can still deliver a high capacity of 886.8 m A h g^(-1)at a high S loading of 5.6 mg cm^(-2).The construction of two-dimensional MXenes on natural wood fiber walls offers a competitive edge over S-based cathode materials and demonstrates a novel strategy for developing high-performance batteries.

Effect of Dietary Components on the Shear Bond Strength of Orthodontics Brackets after Thermal Aging

Introduction: The stability of orthodontic brackets throughout orthodontic treatment plays a critical role in the treatment’s effectiveness. The present in vitro study was designed to assess the impact of various dietary components on the performance of orthodontic brackets. Methods: Metal orthodontic brackets were bonded to 66 extracted anterior teeth divided into groups based on the solution type: Milk, Gatorade, Cold Coffee, and a control group using water. Each group consisted of 20 teeth except for the control group, which included six teeth. The bracketed teeth were submerged in their respective solutions for 15 minutes three times daily at different intervals to mimic an in vivo environment and were stored in artificial saliva at room temperature (23?C). The specimens underwent artificial aging through 10,000 cycles of thermocycling (representing one clinical year) between 5?C and 55?C. Shade measurements were taken using a VITA Easy Shade device, capturing the classic shade and L*, a*, and b* values. Delta E values were calculated immediately post-bonding and after 7 days, 1 month, 1, and 2 clinical years. The shear bond strength of each bracket was measured using an ultra-tester machine. Results: After two clinical years, significant differences in ΔE color values were observed across all groups, with the most substantial change noted in teeth immersed in cold coffee. Brackets submerged in milk demonstrated lower shear bond strength than other solutions, whereas the control group exhibited the highest shear bond strength (P = 0.01). Conclusion: The study indicates that dietary components significantly influence tooth color stability and the shear bond strength of orthodontic brackets, underscoring the importance of considering these factors in orthodontic treatment planning.

Optimizing extractants selection for efficient separation of phenols and nitrogen-containing heteroaromatics using hydrogen bond interaction strategies

Focusing on the use of imidazolium ionic liquids and quaternary ammonium salts-based deep eutectic solvents for the separation of phenols and nitrogen-containing heteroaromatics,the role of heteroaromatics as specific sites for hydrogen bond-based separation has been investigated.These environmentally friendly solvents are known for their ability to form hydrogen bonds with heteroatoms,a key aspect in separation processes.We quantified the hydrogen bond interaction energy to reach the threshold energy for efficient O-and N-heteroaromatics separation.This article provides an in-depth study of the structural nuances of different hydrogen bonding sites and their affinity properties while conducting a comparative evaluation of the separation efficiency of ionic liquids and deep eutectic solvents from a thermodynamic perspective.Results showed that phenols with dual hydrogen bonding recognition sites were easier to separate than nitrogen-containing heteroaromatics.Imidazolium ionic liquids were more suitable for the extraction of nonbasic nitrogen-containing heteroaromatics,and quaternary ammonium salts-based deep eutectic solvents are more effective for phenols and basic nitrogen-containing heteroaromatics,which was confirmed by Fourier transform infrared spectroscopy and empirical tests.Therefore,this study provides a theoretical basis for the strategy design and selection of extractants for the efficient separation of O-and N-containing aromatic compounds.

3D reconstruction and defect pattern recognition of bonding wire based on stereo vision

Non-destructive detection of wire bonding defects in integrated circuits(IC)is critical for ensuring product quality after packaging.Image-processing-based methods do not provide a detailed evaluation of the three-dimensional defects of the bonding wire.Therefore,a method of 3D reconstruction and pattern recognition of wire defects based on stereo vision,which can achieve non-destructive detection of bonding wire defects is proposed.The contour features of bonding wires and other electronic components in the depth image is analysed to complete the 3D reconstruction of the bonding wires.Especially to filter the noisy point cloud and obtain an accurate point cloud of the bonding wire surface,a point cloud segmentation method based on spatial surface feature detection(SFD)was proposed.SFD can extract more distinct features from the bonding wire surface during the point cloud segmentation process.Furthermore,in the defect detection process,a directional discretisation descriptor with multiple local normal vectors is designed for defect pattern recognition of bonding wires.The descriptor combines local and global features of wire and can describe the spatial variation trends and structural features of wires.The experimental results show that the method can complete the 3D reconstruction and defect pattern recognition of bonding wires,and the average accuracy of defect recognition is 96.47%,which meets the production requirements of bonding wire defect detection.

Mechanical properties and interfacial characteristics of 6061 Al alloy plates fabricated by hot-roll bonding

This work aims to investigate the mechanical properties and interfacial characteristics of 6061 Al alloy plates fabricated by hotroll bonding(HRB)based on friction stir welding.The results showed that ultimate tensile strength and total elongation of the hot-rolled and aged joints increased with the packaging vacuum,and the tensile specimens fractured at the matrix after exceeding 1 Pa.Non-equilibrium grain boundaries were formed at the hot-rolled interface,and a large amount of Mg_(2)Si particles were linearly precipitated along the interfacial grain boundaries(IGBs).During subsequent heat treatment,Mg_(2)Si particles dissolved back into the matrix,and Al_(2)O_(3) film remaining at the interface eventually evolved into MgO.In addition,the local IGBs underwent staged elimination during HRB,which facilitated the interface healing due to the fusion of grains at the interface.This process was achieved by the dissociation,emission,and annihilation of dislocations on the IGBs.

Effect of interlayer bonded bilayer graphene on friction

We study the friction properties of interlayer bonded bilayer graphene by simulating the movement of a slider on the surface of bilayer graphene using molecular dynamics.The results show that the presence of the interlayer covalent bonds due to the local sp^(3) hybridization of carbon atoms in the bilayer graphene seriously reduces the frictional coefficient of the bilayer graphene surface to 30%,depending on the coverage of interlayer sp^(3) bonds and normal loads.For a certain coverage of interlayer sp3bonds,when the normal load of the slider reaches a certain value,the surface of this interlayer bonded bilayer graphene will lose the friction reduction effect on the slider.Our findings provide guidance for the regulation and manipulation of the frictional properties of bilayer graphene surfaces through interlayer covalent bonds,which may be useful for applications of friction related graphene based nanodevices.

Machine-Learning-Assisted Design of Deep Eutectic Solvents Based on Uncovered Hydrogen Bond Patterns

Non-ionic deep eutectic solvents(DESs)are non-ionic designer solvents with various applications in catalysis,extraction,carbon capture,and pharmaceuticals.However,discovering new DES candidates is challenging due to a lack of efficient tools that accurately predict DES formation.The search for DES relies heavily on intuition or trial-and-error processes,leading to low success rates or missed opportunities.Recognizing that hydrogen bonds(HBs)play a central role in DES formation,we aim to identify HB features that distinguish DES from non-DES systems and use them to develop machine learning(ML)models to discover new DES systems.We first analyze the HB properties of 38 known DES and 111 known non-DES systems using their molecular dynamics(MD)simulation trajectories.The analysis reveals that DES systems have two unique features compared to non-DES systems:The DESs have①more imbalance between the numbers of the two intra-component HBs and②more and stronger inter-component HBs.Based on these results,we develop 30 ML models using ten algorithms and three types of HB-based descriptors.The model performance is first benchmarked using the average and minimal receiver operating characteristic(ROC)-area under the curve(AUC)values.We also analyze the importance of individual features in the models,and the results are consistent with the simulation-based statistical analysis.Finally,we validate the models using the experimental data of 34 systems.The extra trees forest model outperforms the other models in the validation,with an ROC-AUC of 0.88.Our work illustrates the importance of HBs in DES formation and shows the potential of ML in discovering new DESs.

Design method of extractant for liquid-liquid extraction based on elements and chemical bonds

In the petrochemical industry process, the relative volatility between the components to be separated is close to one or the azeotrope that systems are difficult to separate. Liquid-liquid extraction is a common and effective separation method, and selecting an extraction agent is the key to extraction technology research. In this paper, a design method of extractants based on elements and chemical bonds was proposed. A knowledge-based molecular design method was adopted to pre-select elements and chemical bond groups. The molecules were automatically synthesized according to specific combination rules to avoid the problem of “combination explosion” of molecules. The target properties of the extractant were set, and the extractant meeting the requirements was selected by predicting the correlation physical properties of the generated molecules. Based on the separation performance of the extractant in liquid-liquid extraction and the relative importance of each index, the fuzzy comprehensive evaluation membership function was established, the analytic hierarchy process determined the mass ratio of each index, and the consistency test results were passed. The results of case study based on quantum chemical analysis demonstrated that effective determination of extractants for the analysis of benzene-cyclohexane systems. The results unanimously prove that the method has important theoretical significance and application value.