AN ASSESSMENT OF INTERACTION PARAMETERS IN BINARY METALLIC SYSTEMS

An approach of describing the thermodynamics of binary alloys is developed which is based on an exact expression of infinite MacLaurin series of molar excess Gibbs free energy. This new approach is successfully used to represent the thermodynamics of binary alloys at higher concentrations. The present results reveal that it is an improper way to evaluate first and second-order interaction parameters simultaneously from the experimental data in the range of higher concentrations due to an inadequate accuracy Of high temperature experiments.

Estimation and Test of Interaction Parameters in the UNIFAC Model of Group-OCOO-with Group-CH_3,ACH, CH_3OH and CH_3COO-

Isobaric vapor-liquid equilibria (VLE) are experimentally measured for the binary systems of dimethyl carbonate (DMC)+ ethylene carbonate and methanol + ethylene carbonate at 101.325kPa. The thermodynamic consistency of these experimental data is tested with an available statistic method. Interaction parameters of the carbonate group -OCOO- with the group -CH3, ACH, CH3OH and CH3COO- in UNIFAC model are determined using the experimental and literature VLE data. The results show that the calculated VLE data using the new UNIFAC parameters agree excellently with the experimental data in this work and in literature. These results are useful in the research on DMC and diphenyl carbonate synthesis by transesterification in design of reactor and distillation tower.

Calculation of Interaction Parameters from Immiscible Phase Diagram of Alkali Metal or Alkali Earth Metal-Halide System by Means of Subregular Solution Model

In this paper, the interaction parameters in the subregular solution model, λ1 and λ2, are regarded as a linear function of temperature, T. Therefore, the molar excess Gibbs energy of A-B binary system may be reexpressed as follows:Gm^E=xAxB[(λ11+λ12T)+(λ21+λ22T)xB]The calculation of the model parameters, λ11, λ12, λ21and λ22, was carried out numerically from the phase diagrams for 11 alkali metal-alkali halide or alkali earth metal-halide systems. In addition, artificial neural network trained by known data has been used to predict the values of these model parameters. The predicted results are in good agreement with the .calculated ones. The applicability of the subregular solution model to the alkali metal-alkali halide or alkali earth metal-halide systems were tested by comparing the available experimental composition along the boundary of miscibility gap with the calculated ones which were obtained by using genetic algorithm. The good agreement between the calculated and experimental results across the entire liquidus is valid evidence in support of the model.

Comparison of the Molecular Interaction Volume Model with the Unified Interaction Parameter Formalism in the Fe-Cr-Ni Liquid Alloys at 1873 K

The molecular interaction volume model （MIVM） for a general ternary system was deduced in detail for further clarifying and understanding its general multicomponent expression. Both MIVM and the unified interaction parameter formalism （UIPF） can be used to predict the activities of solutes and solvents in the Fe-Cr-Ni liquid alloys. But the former employs only the infinite dilute activity coefficients, and the later is not applicable without the dilute binary and ternary interaction parameters. MIVM has a certain physical meaning from the viewpoint of statistical thermodynamics, so it is an alternative for the estimation of activity coefficients of the solutes and solvents in a dilute or finite concentration metal solution where the interaction parameters are absent or their accuracies are questionable.

ENTROPIC CONTRIBUTION TO THE INTERACTION PARAMETER x IN THE POLYMER/OLIGOMER SYSTEM:A LATTICE CLUSTER THEORY CONSIDERATION

Entropic contribution to the interaction parameter (?) in the model incompressible polymer/oligomer system iscalculated by the lattice cluster theory(LCT).It is found that in the oligomer solvent,there exists a wide concentration rangethat the non-combinatorial“entropic interaction”term (?)φ_1φ_2 perceptibly counteracts the mean field combinary entropy△S_(MF).With the increase of the solvent size,both (?) and the ratio (?)φ_1φ_2/△S_(MF) first reach their maximum and finallybecome trivially to zero.It is worth noting that no any demixing was found in the current calculation.This makes thecontroversial idea“entropically driven demixing”even elusive.However,we propose that further work on compressiblepolymer solution with structured monomer will witness the demixing owning to an increased configurational correlation.

COMPUTERIZED PREDICTION OF INTERACTION PARAMETERSAND PHASE DIAGRAMS OF CONTINUOUS SOLID SOLUTION OFBINARY ALLOY SYSTEMS

The artificial neural network method has been applied to the relationship between the atomic parameters and intemction packeters of binary alloy Phases, and the principle of thermodynamics in combination with artificial neural network method has been used for the computerized phase diagrams of continuous solid solution of bigamy alloy systems. The computerized phase diagrams well agree with the real phase diagmms.

Improving prediction of vapor-liquid equilibrium with modified HVOS-PR-UNIFAC model by revision of group interaction parameters

Quantitative description of vapor-liquid equilibrium is very useful for designing separation processes. In this study, we combined the Peng-Robinson equation and the Huron-Vidal-Orbey-Sandler mixing rule into a modified UNIFAC model for the improvement of predicting vapor-liquid equilibria. The predictions of vapor-liquid equilibria for 62 systems including alcohol- alkane, alcohol-benzene, and amine-water systems demonstrate that the revised parameters remarkably improve the prediction accuracy for many systems. Especially for amine-water system, the mean deviation of components decreases from 0.094 to 0.021, and the mean deviation of pressure from 22.45% to 4.41%.

Miscibility Behavior of Polyacrylamides Poly(Ethylene Glycol)Blends:Flory Huggins Interaction Parameter Determined by Thermal Analysis

Blends of polyacrylamide—PAM, poly(N-isopropylacrylamide)—PNIPAAm, poly(N-tert-butylacrylamide)—PTBAA, poly(N,N-dimethylacrylamide)—PDMAA and poly(N,N-diethylacrylamide)—PDEAA with poly(ethylene glycol)— PEG were prepared by casting in methanol and water at concentrations of 20 wt%, 40 wt%, 60 wt%, and 80 wt% in PEG. The miscibility of the components was studied by Differential Scanning Calorimetry—DSC. All blend systems are characterized by a single glass transition temperature (Tg), close to the Tg of the amorphous component. The Hoffman Weeks method was used to determine equilibrium melting temperature (Tm) data. The determination of the melt point depression of the blends allowed the calculation of Flory-Huggins interaction parameter (χ12) of the two polymers in the melt, by using the Nishi Wang equation. The interaction parameters, calculated for all the blends, are slightly negative and close to zero, suggesting a partial miscibility between the components.

Model Parameters Identification and Backstepping Control of Lower Limb Exoskeleton Based on Enhanced Whale Algorithm

Exoskeletons generally require accurate dynamic models to design the model-based controller conveniently under the human-robot interaction condition.However,due to unknown model parameters such as the mass,moment of inertia and mechanical size,the dynamic model of exoskeletons is difficult to construct.Hence,an enhanced whale optimization algorithm(EWOA)is proposed to identify the exoskeleton model parameters.Meanwhile,the periodic excitation trajectories are designed by finite Fourier series to input the desired position demand of exoskeletons with mechanical physical constraints.Then a backstepping controller based on the identified model is adopted to improve the human-robot wearable comfortable performance under cooperative motion.Finally,the proposed Model parameters identification and control are verified by a two-DOF exoskeletons platform.The knee joint motion achieves a steady-state response after 0.5 s.Meanwhile,the position error of hip joint response is less than 0.03 rad after 0.9 s.In addition,the steady-state human-robot interaction torque of the two joints is constrained within 15 N·m.This research proposes a whale optimization algorithm to optimize the excitation trajectory and identify model parameters.Furthermore,an enhanced mutation strategy is adopted to avoid whale evolution’s unsatisfactory local optimal value.

Parameter calibration of the tensile-shear interactive damage constitutive model for sandstone failure

The tensile-shear interactive damage(TSID)model is a novel and powerful constitutive model for rock-like materials.This study proposes a methodology to calibrate the TSID model parameters to simulate sandstone.The basic parameters of sandstone are determined through a series of static and dynamic tests,including uniaxial compression,Brazilian disc,triaxial compression under varying confining pressures,hydrostatic compression,and dynamic compression and tensile tests with a split Hopkinson pressure bar.Based on the sandstone test results from this study and previous research,a step-by-step procedure for parameter calibration is outlined,which accounts for the categories of the strength surface,equation of state(EOS),strain rate effect,and damage.The calibrated parameters are verified through numerical tests that correspond to the experimental loading conditions.Consistency between numerical results and experimental data indicates the precision and reliability of the calibrated parameters.The methodology presented in this study is scientifically sound,straightforward,and essential for improving the TSID model.Furthermore,it has the potential to contribute to other rock constitutive models,particularly new user-defined models.

Determination of activity interaction parameters of Nb in Fe-C-Nb melts at 1873 K

The interaction parameters of Nb in Fe-C-Nb melts at 1873 K were measured using the chemical equilibrium method.The Fe-C melts were equilibrated with the CaO-MgO-Al_(2)O_(3)-NbO_(2) slags under a controlled oxygen potential for 24 h.In addition to acting as the protective gas,argon was adopted to control the oxygen potential.Based on the data obtained in the experiments,the activity interaction parameters were obtained by the multiple linear regression method.The first-order interaction parameters e_(Nb)^(C)and e_(Nb)^(Nb)are determined to be−0.035 and−0.134,respectively.The second-order interaction parameters r_(Nb)^(C),r_(Nb)^(Nb,C),and r_(Nb)……(Nb)are determined to be 0.011,−0.0063,and 0.0023,respectively.The thermodynamic data obtained are more reliable than those in previous publications for the Fe-C-Nb system when the Nb content range was 0.92-4.62 wt.%.

Phase Separation in PCDTBT:PCBM Blends:from Flory-Huggins Interaction Parameters to Ternary Phase Diagrams

The substantial increase in the efficiency of organic solar cells achieved in recent years would not have been possible without work on the synthesis of new materials and understanding the relationship between the morphology and performance of organic photovoltaic devices.The structure of solvent-cast active layers is a result of phase separation in mixtures of donor and acceptor components.To a large extent,this process depends on the interactions between the components of the mixture.Here,we present a systematic analysis of the morphology of poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)](PCDTBT)and[6,6]-phenyl-C71-butyric acid methyl ester(PC70BM)films in terms of the ternary phase diagram.The interaction parameters between PCDTBT and four different solvents,namely chloroform,chlorobenzene,o-dichlorobenzene,and toluene,were estimated based on swelling experiments.Based on these values,ternary phase diagrams of PCDTBT:PC70BM in different solvents were calculated.The morphology of spin-coated films with different blend ratios cast from different solvents is discussed in terms of the obtained phase diagrams.

Relationship Between Activity Interaction Parameters in Fe-C System and Temperature

Carbon solubility in Fe-Mn melts （XFe =0. 102 3-0. 789 9, XMn =0. 055 1-0. 638 0） was measured experimentally at various temperatures. Using Gibbs-Duhem equation, in combination with the experimental results in this work, quoting experimental data reported in references, and by strict thermodynamic derivation and calculation, the relation equations between the activity interaction parameters in Fe-C system and temperature were obtained. The calculation equation of lnyFe. in Fe-C system was also obtained. The calculated results show that these relation equations can be used to calculate the activity coefficients of carbon and iron in Fe-C system and can satisfy the necessary condition to satisfy Gibbs-Duhem equation and the necessary condition to satisfy the stability condition of system at high carbon content. The calculation formula for lnTc in Fe-Mn-C system was also obtained.

Analysis on the Interaction of Parameters of Single-contaminant Regeneration Recycling Water Systems

Method for constructing the optimal water supply line and formulas for calculating the targets for single-contaminant regeneration recycling water systems are improved to apply to the situation of variational pararneters in this article. Based on these extending methods, the effect of varying freshwater consumption and regenerated water flow rate on the optimizing results are investigated. The interactions of parameters of regeneration recycling systems are summarized. Finally, all the conclusions are illustrated from the results of mathematical programming through an example.

Enthalpy and entropy interaction parameters of sodium chloride with some monosaccharides in water

Dilution enthalpies of sodium chloride and some monosaccharides (glucose, galactose, xylose, arabinose, and fructose) in water and mixing enthalpies of aqueous sodium chloride and these monosaccharide solutions were measured by using an improved precision semimicro-titration calorimeter. Transfer enthalpies of sodium chloride from water to aqueous saccharide solutions were evaluated as well as enthalpy interaction parameters of sodium chloride with these monosaccharides in water. Combined with Gibbs energy interaction parameters, entropy interaction parameters were also obtained. The results show that interactions of the saccharides with sodium chloride depend on the stereochemistry of saccharide molecules. These interaction parameters can identify stereochemical structure of saccharide molecules. Keywords sodium chloride - monosaccharide - enthalpy interaction parameter - entropy interaction parameter - calorimetry

TIME DOMAIN PARAMETERS IDENTIFICATION OF FOUNDATION-STRUCTURE INTERACTION SYSTEM

The time domain parameter laenuncauon memoa oi me iounuauon-structure interaction system is presented. On the basis of building the computation mode and the motion equation of the foundation-structure interaction system, the system parameter identification method was established by using the extended Kalman filter （EKF） technique and taking the unknown parameters in the system as the augment state variables. And the time parameter identification process of the foundation-structure interaction system was implemented by using the data of the layer foundation-storehouse interaction system model test on the large vibration platform. The computation result shows that the established parameter identification method can induce good parameter estimation.

The Interaction Effects of the Parameters on Optimization Design in Paper Production Waste Usage on Alkali-Activated Slag with Taguchi Method

The paper investigates the second-order interactions of parameters in an alkali-activated mixture of paper production waste(PPW)and blast furnace slag(BFS)in Taguchi method.The PPW including lime mud(LM)and paper sludge(PS).This paper provides the experimental models to assess the compressive and flexural strength of them at 7-day and 28-day.The results have shown that the second-order interactions between PPW and alkali-activated activator exists in each experimental model,and the significant interactions affect the selection of optimal compositions.Compared with the interactions between the PPW themselves,the interactions between PPW and alkali-activated parameters are the main significant factors affecting its physical properties.In each experimental model,the maximum compressive strength was 47.41 MPa in 7-day and 65.64 MPa in 28-day.Compared with the confirmatory experiments,the deviation of prediction calculated by experimental models was 3.08%and 0.56%,respectively.The maximum flexural strength was 5.74 MPa in 7-day and 5.96 MPa in 28-day;compared with the confirmatory experiments,the deviation of prediction calculated by experimental models was 5.40%and 0.17%.Considering the influence of circular materials,30%of PPW should be a suitable ratio to replace BFS as the raw material of alkali-activated slag(AAS).

Optimal Structural Parameters for a Plastic Centrifugal Pump Inducer

The aim of the study is to determine the optimal structural parameters for a plastic centrifugal pump inducer within the framework of an orthogonal experimental method.For this purpose,a numerical study of the related flow field is performed using CFX.The shaft power and the head of the pump are taken as the evaluation indicators.Accordingly,the examined variables are the thickness(S),the blade cascade degree(t),the blade rim angle(β1),the blade hub angle(β2)and the hub length(L).The impact of each structural parameter on each evaluation index is examined and special attention is paid to the following combinations:S2 mm,t 2,β1235°,β2360°and L 140 mm(corresponding to a maximum head of 98.15 m);S 5 mm,t 1.6,β1252°,β2350°and L 140 mm(corresponding to a minimum shaft power of 63.06 KW).Moreover,using least squares and fish swarm algorithms,the pump shaft power and head are further optimized,yielding the following optimal combination:S 5 mm,t 1.9,β1252°,β2360°and L 145 mm(corresponding to the maximum head of 91.90 m,and a minimum shaft power of 64.83 KW).

Drug–Target Interaction Prediction Model Using Optimal Recurrent Neural Network

Drug-target interactions prediction(DTIP)remains an important requirement in thefield of drug discovery and human medicine.The identification of interaction among the drug compound and target protein plays an essential pro-cess in the drug discovery process.It is a lengthier and complex process for pre-dicting the drug target interaction(DTI)utilizing experimental approaches.To resolve these issues,computational intelligence based DTIP techniques were developed to offer an efficient predictive model with low cost.The recently devel-oped deep learning(DL)models can be employed for the design of effective pre-dictive approaches for DTIP.With this motivation,this paper presents a new drug target interaction prediction using optimal recurrent neural network(DTIP-ORNN)technique.The goal of the DTIP-ORNN technique is to predict the DTIs in a semi-supervised way,i.e.,inclusion of both labelled and unlabelled instances.Initially,the DTIP-ORNN technique performs data preparation process and also includes class labelling process,where the target interactions from the database are used to determine thefinal label of the unlabelled instances.Besides,drug-to-drug(D-D)and target-to-target(T-T)interactions are used for the weight initia-tion of the RNN based bidirectional long short term memory(BiLSTM)model which is then utilized to the prediction of DTIs.Since hyperparameters signifi-cantly affect the prediction performance of the BiLSTM technique,the Adam optimizer is used which mainly helps to improve the DTI prediction outcomes.In order to ensure the enhanced predictive outcomes of the DTIP-ORNN techni-que,a series of simulations are implemented on four benchmark datasets.The comparative result analysis shows the promising performance of the DTIP-ORNN method on the recent approaches.

泥岩卸荷损伤-水次序作用下的劣化规律研究

工程开挖建设导致软岩形成卸荷损伤,其在水-岩作用下的劣化特征与卸荷损伤程度密切相关。以巴东地区红层泥岩为研究对象,设计进行了泥岩卸荷损伤模拟试验,随后对卸荷损伤泥岩试样进行水-岩作用试验,结果显示:卸荷损伤导致泥岩局部矿物颗粒形态破坏、微裂缝发育,在后续水-岩作用下颗粒间胶结程度持续弱化,孔隙、裂缝进一步扩展。宏细观参数随水-岩作用时间的增长,其中质量m呈现先上升后骤然下降再趋于稳定的趋势,纵波波速P呈现先减少后上升的趋势,体积应变εv呈现逐渐增大的趋势,分形维数K呈逐渐增长的趋势;且各参数的增长速率均随卸荷损伤程度D的增大呈幂函数增加,当D≥0.49时,各参数的增长速率急剧增大;确定以质量、纵波波速、体积应变和分形维数作为与水反应系统的变量,并运用非线性动力学理论建立了水-岩作用下的泥岩劣化模型,并验证了模型的合理性。研究结果表明所建模型能表征卸荷损伤泥岩在水-岩作用下的宏细观特征参数变化趋势提供一定理论参考。