Machine learning models for the density and heat capacity of ionic liquid-water binary mixtures

Ionic liquids(ILs),because of the advantages of low volatility,good thermal stability,high gas solubility and easy recovery,can be regarded as the green substitute for traditional solvent.However,the high viscosity and synthesis cost limits their application,the hybrid solvent which combining ILs together with others especially water can solve this problem.Compared with the pure IL systems,the study of the ILs-H_(2)O binary system is rare,and the experimental data of corresponding thermodynamic properties(such as density,heat capacity,etc.)are less.Moreover,it is also difficult to obtain all the data through experiments.Therefore,this work establishes a predicted model on ILs-water binary systems based on the group contribution(GC)method.Three different machine learning algorithms(ANN,XGBoost,LightBGM)are applied to fit the density and heat capacity of ILs-water binary systems.And then the three models are compared by two index of MAE and R^(2).The results show that the ANN-GC model has the best prediction effect on the density and heat capacity of ionic liquid-water mixed system.Furthermore,the Shapley additive explanations(SHAP)method is harnessed to scrutinize the significance of each structure and parameter within the ANN-GC model in relation to prediction outcomes.The results reveal that system components(XIL)within the ILs-H_(2)O binary system exert the most substantial influence on density,while for the heat capacity,the substituents on the cation exhibit the greatest impact.This study not only introduces a robust prediction model for the density and heat capacity properties of IL-H_(2)O binary mixtures but also provides insight into the influence of mixture features on its density and heat capacity.

Effects of crystallization on low-temperature specific heat capacity of Cu_(60)Zr_(20)Hf_(10)Ti_(10) bulk metallic glass

The specific heat capacities of Cu60Zr20Hfl0Til0 bulk metallic glass （BMG） and crystallized alloys were measured from 2 to 101 K. The effect of crystallization on the specific heat capacity of the BMG was studied. The effects of crystallization and the relationship between local modes and boson peak in the BMG were discussed. The specific heat capacity deviates from the simple Debye behaviors, showing the presence of local harmonic modes （Einstein oscillator） in the BMG and the crystallized alloy. Model calculation includes the contribution of one Debye mode and two Einstein modes for the BMG, one Debye mode and one Einstein mode for the crystallized alloy, showing an adequate description of the experimental data.

Novel Radiation-Adjustable Heating Terminal Based on Flat Heat Pipe Combined with Air Source Heat Pump

The electrification of building heating is an effective way to meet the global carbon target. As a clean and sustainable electrified heating technology, air-source heat pumps (ASHPs) are widely used in areas lacking central heating. However, as a major component of space heating, heating terminals might not fit well with ASHP in order to achieve both intermittency and comfort. Therefore, this study proposes a novel radiation-adjustable heating terminal combined with an ASHP to achieve electrification, intermittency, and better thermal comfort. Radiant terminals currently suffer from three major problems: limited maximum heating capacity, inability to freely adapt, and difficulty with combining them with ASHPs. These problems were solved by improving the structural design of the novel terminal (Improvement A–E). Results showed that the maximum heating capacity increased by 23.6% and radiation heat transfer ratio from 10.1% to 30.9% was provided for users with the novel terminal. Further, new flat heat pipe (FHP) design improved stability (compressor oil return), intermittency (refrigerant thermal inertia), and safety (refrigerant leakage risk) by reducing the length of exposed refrigerant pipes. Furthermore, a new phased operation strategy was proposed for the novel terminal, and the adjustability of the terminal was improved. The results can be used as reference information for decarbonizing buildings by electrifying heating terminals.

Excess Molar Volume, Viscosity and Heat Capacity for the Mixture of 1,2-Propanediol-Water at Different Temperatures

Experimental densities, viscosities and heat capacities at different temperatures were presented over the entire mole fraction range for the binary mixture of 1,2-propanediol and water. Density values were used in the determination of excess molar volumes, VE. At the same time, the excess viscosity was investigated. The values of VE and E were fitted to the Redlich-Kister equation. Good agreement was observed. The excess volumes are negative over the entire range of composition. They show an U-shaped-concentration dependence and decrease in absolute values with increase of temperature. Values of E are negative over the entire range of the composition, and has a trend very similar to that of VE . The analysis shows that at any temperature the specific heat of mixture is a linear function of the composition as x1 > 20%. All the extended lines intersect at one point. An empirical equation is obtained to calculate the specific heat to mixture at any composition and temperature in the experimental range.

Thermodynamic properties and heat capacity of Ru metal in HCP,FCC,BCC and liquid state

Isometric heat capacity cv and isobar heat capacity cp of Ru metal in HCP,FCC,BCC and liquid state were calculated by using pure element systematic theory.The results are in good agreement with joint army-navy-air force(JANAF) experimental value and the calculation result by first-principle(FP) method.But the results have great differences in contrast to Scientific Group Thermodata Europe(SGTE) database.The cause is found that it cannot neglect the electron devotion to heat capacity to adjust cp in one-atom(OA) method.The disparity between OA method and SGTE database was discussed.The main cause is that OA method adopts the crosspoint with iso-Ec-line and iso-a-line in hybritriangle to determine the properties,but SGTE database is obtained by extrapolation from activity measurements and critical assessment of data from a large number of binary system.Thermodynamic properties of Ru metal in HCP,FCC,BCC and liquid state,such as entropy S,enthalpy H and Gibbs energy G were calculated.Therefore,the full description of thermodynamic properties from 0 K to random temperature is implemented.

Zero-Thermal Expansion and Heat Capacity of Zirconium Pyrovanadate Doped with Zirconia and Vanadium (V) Oxide

The dominant phase ZrV2O7 material, doped with zirconia and vanadium (V) oxide, was synthesized by solid state reaction and sol-gel methods. X-ray power diffraction patterns show that it is cubic structure. Thermal mechanic analysis measurements exhibit a zero-thermal expansion of this material above 150 degreesC. Meanwhile, the heat capacity dependent on temperature, determined by differential scanning calorimetry, keeps in constant almost in the same temperature range. The relationship between unusual thermal expansion and abnormal heat capacity is discussed with Gruneisen parameter.

Enthalpy and Heat Capacity Data for 1,2-Cyclohexanediol

The thermodynamic properties of different geometric structures of 1,2-cyclohexanediol which were rarely reported in literature, such as combustion enthalpy, formation enthalpy, melting enthalpy and heat ca-pacities, were determined by NETZSCH DSC 204 Scanning Calorimeter. The relationship between the melting point and the composition for the mixture system of cis-1,2-cyclohexanediol and trans-1,2-cyclohexanediol was investigated and corresponding phase diagram was obtained. 'The melting enthalpies of both cis-1,2-cyclohexanediol and trans-1,2-cyclohexanediol are 20.265kJ·mol-1 and 16.368kJ·mol-1 respectively. The standard combustion enthalpies of cia- and trans-1,2-cyclohexaneddiol were determined by calorimeter. They are respec-tively -3507.043 kJ·mol-1 and - 3497.8 kJ·mol-1 at 298.15 K.The standard formation enthalpies are respectively 568.997 kJ·mol-1 and 578.240 kJ·mol-1 for cia- and trans -1,2-cyclohexaneddiol.

Excess Molar Volume, Viscosity and Heat Capacity for the Binary Mixture of p-Xylene and Acetic Acid at Different Temperatures

Experimental densities, viscosities and heat capacities atdifferent temperatures were presented over the entire range of molefraction for the binary mixture of p-xylene and acetic acid. Densityvalues were used in the determination of excess molar volumes, V^E.At the same time, the excess viscosity and excess molar heatcapacities were calculated. The values of V^E, η~E and c^E_p werefitted to the Redlich-Kister equation. Good agreements were observed.The excess molar volumes are positive with a large maximum valuelocated in the central concentration range.

Investigation on specific heat capacity and thermal behavior of sodium hydroxyethyl sulfonate

The thermal decomposition process was studied by the TG–DTA analyzer. The results show that the decomposition process of sodium hydroxyethyl sulfonate consisted of three stages: the mass loss for the first, the second and third stages may be about the groups of CH_3CH_2OH, CH_3CHO and SO_2 volatilized, respectively. The decomposition residuum of three stages was analyzed by FT-IR, and the results of FT-IR agreed with the decomposition process predicted by theoretical weight loss. The specific heat capacity of sodium hydroxyethyl sulfonate was determined by differential scanning calorimetry(DSC). The melting temperature and melting enthalpy were obtained to be 465.41 K and 25.69 kJ·mol^(-1), respectively. The molar specific heat capacity of sodium hydroxyethyl sulfonate was determinated from 310.15 K to 365.15 K and expressed as a function of temperature.

Utilization of Machine Learning Methods in Modeling Specific Heat Capacity of Nanofluids

Nanofluids are extensively applied in various heat transfer mediums for improving their heat transfer characteristics and hence their performance.Specific heat capacity of nanofluids,as one of the thermophysical properties,performs principal role in heat transfer of thermal mediums utilizing nanofluids.In this regard,different studies have been carried out to investigate the influential factors on nanofluids specific heat.Moreover,several regression models based on correlations or artificial intelligence have been developed for forecasting this property of nanofluids.In the current review paper,influential parameters on the specific heat capacity of nanofluids are introduced.Afterwards,the proposed models for their forecasting and modeling are proposed.According to the reviewed works,concentration and properties of solid structures in addition to temperature affect specific heat capacity to large extent and must be considered as inputs for the models.Moreover,by using other effective factors,the accuracy and comprehensive of the models can be modified.Finally,some suggestions are offered for the upcoming works in the relevant topics.

Maximum heat transfer capacity of high temperature heat pipe with triangular grooved wick

A mathematical model was developed to predict the maximum heat transfer capacity of high temperature heat pipe with triangular grooved wick. The effects of the inclination angle and geometry structure were considered in the proposed model.Maximum heat transfer capacity was also investigated experimentally. The model was validated by comparing with the experimental results. The maximum heat transfer capacity increases with the vapor core radius increasing. Compared with the inclination angle of0°, the maximum heat transfer capacity increases at the larger inclination angle, and the change with temperature is larger. The performance of heat pipe with triangular grooved wick is greatly influenced by gravity, so it is not recommended to be applied to the dish solar heat pipe receiver.

Low Temperature Heat Capacity of Zn Substituted Cobalt Ferrite Nanosphere:The Relation between Magnetic Properties and Microstructure

Co_((1-x))ZnxFe_(2)O_(4)nanospheres(x=0,0.5,0.8)with a unidirectional cubic spinel structure were prepared by a solvothermal method.By using a range of theoretical and empirical models,the experimental heat capacity values were fitted as a function of temperature over a suitable temperature range to explain the possible relationship between the magnetic properties and microstructure of the nanospheres.As a result,at a low temperature(T<10 K),the parameter Bfswdecreases with increasing Zn concentration,implying that the exchange interaction between A and B sites decreases.At a relatively high temperature(T>50 K),the Debye temperature decreases with increasing Zn concentration,which is due to the weakening of the interatomic bonding force after the addition of non-magnetic materials to the Co Fe_(2)O_(4)spinel ferrite.

Thermal Behavior, Specific Heat Capacity and Adiabatic Time-to-explosion of GDN

A new compound, [（NH2）2C=NH2]＋N（NO2）2-（GDN）, was prepared by mixing ammonium dinitramide （ADN） and guanidine hydrochloride in water. The thermal behavior of GDN was studied under the non-isothermal conditions with DSC and TG/DTG methods. The apparent activation energy（E） and pre-exponential constant（A） of the exothermic decomposition stage of GDN were 118.75 kJ/mol and 10^10.86 s^-1, respectively. The critical temperature of the thermal explosion（Tb） of GDN was 164.09 ℃. The specific heat capacity of GDN was determined with the Micro-DSC method and the theoretical calculation method, and the standard molar specific heat capacity was 234.76 J·mol^-1·K^-1 at 298.15 K. The adiabatic time-to-explosion of GDN was also calculated to be a certain value between 404.80 and 454.95 s.

Heat Capacity and Enthalpy of Fusion of Crystalline Pyrimethanil Decylate(C_(22)H_(33)N_3O_2)

Low-temperature heat capacities of pyrimethanil decylate （ C22 H33 N3 O2 ） were precisely measured with an automated adiabatic calorimeter over the temperature range from 78 to 373 K. The sample was observed to melt at （311.04 ± 0.06） K. The molar enthalpy and entropy of fusion as well as the chemical purity of the compound were determined to be（45876± 12） J/mol, （147. 50 ±0. 05） J. mol^-1 · K^-1 and （99. 21 ±0. 03）% （mass fraction）, respectively. The extrapolated melting temperature for the absolutely pure compound obtained from fractional melting experiments is （311. 204±0. 035 ） K.

Constant-Volume Heat Capacity of Mixed Supercritical Fluids and Molecular Interaction in the Systems

Constant-volume heat capacities of supercritical (SC) CO2, SC CO2-n-pentane, and SC CO2-n-heptane mixtures were determined at 308.15 K in the pressure range from 6 to 12 MPa. It was found that there is a maximum in each heat capacity vs pressure curve. Intermolecular interaction in the fluids was studied.

The revision on heat capacity of Einstein’s solid model

This paper is based on Einstein’s supposition about crystal lattice vibration, which states that when Einstein’s temperature ΘE is not less than the crystal temperature T but less than 2T, the expression of crystal molar heat capacity changes to the Dulong-Petit equation Cv=3R. Thereby this equation can explain why crystal molar heat capacity equals about 3R not only at low temperatures but also at normal temperatures for many kinds of metals. It can be calculated that the nonlinear interaction among atoms contributes to the molar heat capacity using the coefficient of expansion β and the Grüneisen constant γ. The result is that the relative error between the theoretical and the experimental value of the molar heat capacity is reduced greatly for many kinds of metals, especially for metals of IA. The relative error can be cut by about 17%.

Characteristic of specific heat capacity of NiTi alloy phases

The specific heat capacity of NiTi alloy at constant pressure using MDSC (Modulated differential scanning calorimeter) was determined. It was found that the variation tendencies of the specific heat capacity for different phases are different. The fitting equations of the specific heat capacity for martensite and austenite phases were presented. Then, a reason, based on thermodynamic point of view, was proposed to explain the difference of the specific heat capacity between martensitic and austenitic phases. Finally, compared with the specific heat capacity of pure Ni and Ti, it was found that the specific heat capacity of NiTi alloy is inherent to that of pure Ti. When the specific heat capacity of NiTi alloy is calculated by Neuman Kopp, in the temperature region of phase transformation and the temperature higher than 400 K, the results are not desirable.[

Heat Capacity of Sodium Ditungstate Na_2W_2O_7(s)

The heat capacity of Na2W2O7(s) has been measured using the dropcalorimetry method with a high temperature calorimeter HT1000 in the temperaturerange of 273-974K. The resultS can be represented by the equation C,o/J K-lmol'=229.50+8.5O52×10-2T-3.833×10°T-2

Specific Heat Capacity of A2FeCoO6-δ (A = Ca or Sr)

A2FeCoO6-δ (A = Ca or Sr) is synthesized by the solid-state synthesis method and their specific heat capacities are evaluated at 40˚C using a heat flow meter. The effect of the A-cation size on the specific heat capacity of these compounds is observed. The specific heat capacity of Sr2FeCoO6-δ is found to be the highest, and that of Ca2FeCoO6-δ is the lowest while CaSrFeCoO6-δ shows the intermediate value. The specific heat capacity decreases with the decrease of the average A-site ionic radius, demonstrating the relationship between heat capacity and A-site ionic radius. The relationship between specific heat capacity and molar mass is also confirmed as the δ value decreases or molar mass increases from Ca2FeCoO6-δ to CaSrFeCoO6-δ to Sr2FeCoO6-δ.

Anomalous low-temperature heat capacity in antiperovskite compounds

The low-temperature heat capacities are studied for antiperovskite compounds AX M_3（A = Al, Ga, Cu, Ag, Sn, X = C,N, M = Mn, Fe, Co）. A large peak in（C- γ T）/T^3 versus T is observed for each of a total of 18 compounds investigated,indicating an existence of low-energy phonon mode unexpected by Debye T^3 law. Such a peak is insensitive to the external magnetic field up to 80 k Oe（1 Oe = 79.5775 A·m-1）. For compounds with smaller lattice constant, the peak shifts towards higher temperatures with a reduction of peak height. This abnormal peak in（C- γ T）/T^3 versus T of antiperovskite compound may result from the strongly dispersive acoustic branch due to the heavier A atoms and the optical-like mode from the dynamic rotation of X M_6 octahedron. Such a low-energy phonon mode may not contribute negatively to the normal thermal expansion in AX M_3 compounds, while it is usually concomitant with negative thermal expansion in open-structure material（e.g., ZrW_2O_8, Sc F_3）.