Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations

The thermodynamic and elastic properties of magnesium silicate （MgSiO3） perovskite at high pressure are investigated with the quasi-harmonic Debye model and the first-principles method based on the density functional theory. The obtained equation of state is consistent with the available experimental data. The heat capacity and the thermal expansion coefficient agree with the observed values and other calculations at high pressures and temperatures. The elastic constants are calculated using the finite strain method. A complete elastic tensor of MgSiO3 perovskite is determined in the wide pressure range. The geologically important quantities： Young＇s modulus, Poisson＇s ratio, Debye temperature, and crystal anisotropy, are derived from the calculated data.

The Thermodynamic Property of Rare Earth Complexes with L-Threonine

In this paper the stability constants and thermodynamic parameters for complexes of rare earth elements with L-threonine have been measured systematically by potentiometry and calorimetry at 25℃ and ionic strength of 0.15 mol/L(NaCl).The thermodynamic values for protonation of the anion of L-threonine have been obtained.The dependence of stability,enthalpy and entropy change of the complex upon atomic number of cation is investigated,and the coordination of L-threonine to rare earth is also discussed in detail.

Theoretical Study on the Structures,Spectra and Thermodynamic Property of Herbicidal Monosulfuron

The structure optimization and frequency calculation have been carried out at the B3LYP/6-31G＊ level towards herbicidal monosulfuron using density functional theory.The computed results showed that the intramolecular hydrogen bond N-H…N can stabilize the molecule.IR spectra,Raman spectra and thermodynamic properties under different temperatures were also obtained.The first vertical excited state electronic transition energy was calculated by time-dependent density function theory,and absorption wavelength of the lowest energy excitation was obtained at 339.59 nm,belonging to the near UV.These results provided the basis for studies on compound＇s structure-activity relationship.

Thermodynamic property of ternary compound MgCaSi: A study from ab initio Debye-Grüneisen model

The thermodynamic properties of Mg Ca Si and its mother phase Ca2 Si are comparatively investigated from ab initio calculations and quasi-harmonic Debye-Grüneisen model. At 0 K, Mg Ca Si is more thermodynamically stable. Under high temperature, the advantage of higher thermodynamically stability of Mg Ca Si is reduced, originating from the less negative entropy contribution because the thermodynamic entropy of Mg Ca Si increases more slowly with temperature and the entropy values are slightly smaller.With increasing temperature, the anti-softening ability for Mg Ca Si is slightly smaller due to the slightly faster decrease trend of bulk modulus than that of Ca2 Si, although the bulk modulus of Mg Ca Si is higher in the whole temperature range considered. The thermal expansion behaviors of both Mg Ca Si and Ca_(2)Si exhibit similar increase trend, although thermal expansion coefficient of MgCaSi is slightly lower and the increases is slightly slower at lower temperature. The isochoric heat capacity CVand isobaric heat capacity CPof MgCaSi and Ca_(2)Si rise nonlinearly with temperature, and both CVare close to the Dulong–Petit limit at high temperature due to the negligibly small electronic contribution. The Debye temperature of both phases decrease with increasing temperature, and the downtrend for Mg Ca Si is slightly faster.However, MgCaSi possess slightly higher Debye temperature, implying the stronger chemical bonds and higher thermal conductivity than the mother phase Ca_(2)Si. The Grüneisen parameter of MgCaSi and Ca_(2)Si increase slightly with temperature, the values of MgCaSi are slightly larger. The investigation of electronic structures shows that with substitution of partial Ca by Mg in Ca_(2)Si, the stronger MgASi,MgACa and SiASi covalent bonds are formed, and plays a very significant role for the structural stability and mechanical properties.

Thermodynamic property of sandwich cylindrical shell structure with metallic wire mesh:Numerical modeling and experimental analysis

As a new addition to lightweight composite structures,the sandwich cylindrical shell with a metallic wire mesh core has emerged as a promising solution for thermodynamic performance analysis at elevated temperatures.The intricate interwoven cellular formations within the metallic wire mesh pose difficulties for thermo-mechanical modeling and property evaluation.First,the constitutive models employed to characterize hysteresis phenomena were presented,comprising isotropic elasticity,Bergstrom-Boyce model,Ogden hyper-elasticity,and parameter identification through mechanical examinations at varying temperatures.Second,the finite element modeling of cylindrical shell structures was determined for modal and steady-state dynamic analyses.Third,the experimental procedures were carried out,including the preparation of the sandwich cylindrical shell and the dynamic testing platform.The first-order natural frequency of the cylindrical shell structure is close to the resonance frequency of the dynamic test results,with a maximum error of 6.5%,demonstrating the accuracy of the simulation model.When compared to the solid-core cylindrical shell,the average insertion loss of the sandwich cylindrical shell structure within the frequency range of 10–1000 Hz at room temperature is up to 11.09 dB.Furthermore,at elevated temperatures,the average insertion loss of the sandwich cylindrical shell decreases but fluctuates as the temperature changes.

Thermodynamic property of gases in the sonoluminescing bubble

With the theory of statistical physics dealing with chemical reaction (the law of mass action), the different thermodynamic property of noble gases (mono-atomic gases) in a small bubble and diatomic gases in a small bubble semi-quantitatively are analyzed. As bubbles of the mono-atomic and the diatomic gases are compressed, shock waves are produced in both bubbles. Though shock wave leads to sharp increase of pressure and temperature of gases in the bubble, diatomic gas will excitated vibrations and dissociate themselves to mono-atomic gas, these processes will consume many accumulated heat energy and block the further increase of the temperature. Therefore, compare with the mono-atomic gases in the bubble, there will be no enough charged particles ionized to flash for diatomic gases in the bubble, this may be the reason why a bubble of diatomic gases has no single bubble sonoluminescence while a bubble of noble gases has.

Creating burdock polysaccharide-oleanolic acid-ursolic acid nanoparticles to deliver enhanced anti-inflammatory effects:fabrication,structural characterization and property evaluation

This study explored the potential of polysaccharides from Actium lappa(ALPs)as natural wall materials for producing ALP-based nanoparticles to deliver poorly water-soluble oleanolic acid(OA)and ursolic acid(UA).Encapsulating OA+UA with ALPs(ALP:OA+UA,50:1;OA:UA,1:1)changed the crystalline nature to a more amorphous state through hydrogen bonding and involving O-H/C-O/O-C-O groups.ALP-OA/UA nanoparticles had a particle size and zeta potential(in water)of 199.1 nm/-7.15 mV,with a narrow unimodal size distribution,and excellent pH,salt solution,temperature and storage stability.Compared with ALPs,ALPOA/UA nanoparticles showed enhanced anti-inflammatory activity(especially at a dose of 100μg/mL)in a CuSO-induced zebrafish inflammation model via down-regulating the NF-κB signalling pathway and gene expression of associated transcription factors and cytokines(TNF-α,IL-1βand IL-8).Therefore,ALP-based nanoparticles are natural and anti-inflammatory carriers for hydrophobic bioactive molecules.

Solubility measurement,correlation and thermodynamic properties of 2,3,4-trichloro-1,5-dinitrobenzene in fifteen mono-solvents at temperatures from 278.15 to 323.15 K

The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropanol,n-butanol,toluene,dichloromethane,chloroform,tetrachloromethane,1,2-dichloroethane,acetone,ethyl acetate,acetonitrile,N-methylpyrrolidone(NMP),N,Ndimethylformamide dimethyl sulfoxide(DMF),dimethyl sulfoxide(DMSO).The solubility of TCDNB could be increased with increasing temperature in fifteen mono-solvents.TCDNB solubility is in the following order at 298.15 K:NMP>DMF>DMSO>toluene>acetone>ethyl acetate>dichloromethane>1,2-dich loroethane>chloroform>acetonitrile>tetrachloromethane>methanol>ethanol>n-butanol>isopropanol.The KAT-LSER model was used to investigate the solvent effect,which revealed that the hydrogen bond acidity of solvents has a greater effect on TCDNB solubility.The van't Hoff model,the modified Apelblat model,theλh model,and the non-random two liquid(NRTL)model were used to correlate the solubility of TCDNB.The calculated solubility data agreed well with the experimental data,and the modified Apelblat model fit best.Furthermore,the van't Hoff and Gibbs equations were also used to calculate the dissolution thermodynamic properties of TCDNB in various solvents.TCDNB dissolution could be an enthalpy-driven,non-spontaneous,and endothermic process in fifteen mono-solvents.The determination and fitting solubility of TCDNB,as well as the calculation of its thermodynamic properties,would be critical in the purification and crystallization of its preparation process research.

DFT Study on the Correlation between Thermodynamical Property and Molecular Structure of Polybromo-phenoxathiin

Complete optimization was conducted for 136 polybromo-phenoxathiin congeners（PBPTs） on the B3LYP/6-31G＊ level with Gaussian 03 program.The structural parameters and thermodynamical parameters of each molecule were obtained under the standard state of 298.15 K and 1.013×10^5 Pa.Reverse linear regression was employed to establish the quantitative structure-property correlation models between heat capacity at constant volume（CVθ）,entropy（Sθ）,standard heat of formation（△fHθ） and standard free energy of formation（△fGθ） of PBPTs and the structural parameters（the most negative atomic charge（q^-） and molecular average polarizability（α））.These models presented better correlations（r^2〉0.97）.And they were validated by variance inflation factor（VIF） and t-test,which can better explain the regularity of thermodynamical property of PBPTs,and has good stability and great prediction ability.

Dissolution behavior,thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation

In this study,the solid structure,dissolution behavior,thermodynamic properties and nucleation kinetics of malonamide were explored.Firstly,the Hirshfeld surface analysis and molecular electrostatic potential surface were plotted to reveal the percentage contribution of various intermolecular contacts and location of the strongest hydrogen bond.Next,the solubility of malonamide in 12 solvents was determined by dynamic method at temperatures from 278.15 K to 318.15 K.Four thermodynamic models were applied to analyze solubility results.In addition,the thermodynamic properties were calculated to further analyze and discuss the dissolution behavior of malonamide.Moreover,the physicochemical properties of solvents were explored to express the solvent effects.The results illustrate“like dissolves like”,“mass transfer”and“solvent–solute interaction”rules play the synergistic effects on the dissolution process.The molecular dynamic simulation,including radial distribution function analysis and solvent free energy,was used to further explain the dissolution behavior.At last,the nucleation rate and effective interfacial energy in methanol solvent was measured and calculated to reveal the nucleation behaviour.

Microstructure characteristics and thermodynamic properties of A357-SiCp/A357 layered composites prepared by semi-solid vacuum stirring suction casting

A357-SiCp/A357 layered composites were prepared using a semi-solid vacuum stirring suction casting method.The microstructures,mechanical properties,and thermal conductivities of the composites fabricated under different suction casting processes were compared.Additionally,the microstructural evolution characteristics and performance enhancement mechanism of the A357-SiCp/A357 layered composites were discussed.The results demonstrate that suction casting at 610°C with a low solid phase ratio can significantly enhance the material density and reduce the agglomeration of SiCp.The A357-SiC_(p)/A357 interface is clear and straight with good bonding.With an increase in the suction casting temperature,the bending resistance and thermal conductivity of the A357-SiC_(p)/A357 layered composites exhibit a trend of significantly increase at first and then slowly decrease owing to casting defects,interface bonding,and SiCp distribution.Compared with SiCp/A357 composites,the bending strength,deflection,and thermal conductivity of the A357-SiCp/A357 layered composites increase from 257 MPa,1.07 mm,and 155.72 W·(m·K)^(-1) to 298 MPa,2.1 mm,and 169.86 W·(m·K)^(-1),respectively.This study provides a reference for improving the rheological casting of aluminum matrix layered composites.

Study of the Thermodynamic Properties of Thermal Plasmas of Fluoroalkylamine-Air Mixtures

Knowledge of thermodynamic properties as well as parameters such as energy density and power flow isimportant for modeling thermal plasmas of fluoroalkylamine-air mixtures. In this paper, these thermodynamic properties of fluoroalkylamine-air mixture plasmas are calculated in a temperature range of 500 K to 20,000 K at atmospheric pressure and local thermodynamic equilibrium (LTE). The Gibbs free energy minimization method is used to determine the chemical equilibrium compositions of the plasmas that are needed to calculate the thermodynamic properties. These thermodynamic properties are then used to calculate the energy density and power flow of these plasmas. The variation of the energy density is related to the variations of the density and mass enthalpy. We notice that, this energy density increases with the percentage of air in the mixture for temperatures higher than 7000 K. The power flow, which depends also on density, enthalpy mass and sound speed, increases with the percentage of air in the same temperature range. Energy density and power flow results show that increasing air percentage in the mixture can be more interesting for damaging gaseous chemical species such as CF2, CO, HCN, and HF appearing at low temperatures with high concentrations.

Estimation of Thermodynamic Parameters for Better Conservation of Fresh Tomato (Lycopersicum esculentum)

Knowledge of the state of water balance of agro-food products is an essential step in drying or storage operations for preservation. Our study made it possible to determine the thermodynamic parameters which influence the storage conditions of fresh tomatoes grown in the south of Benin;and to predict its hygroscopic behavior during post-harvest storage. The desorption isotherms obtained at 40℃, 50℃ and 60℃, by the static gravimetric method using saturated saline solutions, are compared with those of the theoretical models of Brunauer, Emmet and Teller (BET), SMITH, PELEG and Guggenheim-Anderson-Boer (GAB). An adjustment of the experimental points, on the theoretical models, was made thanks to the numerical method which exploits the fminsearch algorithm under the MATLAB software, version R2018a. The GAB model at 50℃ faithfully reproduces the experimental desorption curves for water activities from 5.5% to 82.3%. The net isosteric heat of sorption was determined using the Clausius-Clapeyron equation, it increases when the degree of dehydration of the product increases. The applied isokinetic theory and enthalpy-entropy compensation are consistent.

Research on Thermodynamic Properties of Polybrominated Diphenylamine by Neural Network

Based on the location of bromine substituents and conjugation matrix, a new substituent po- sition index ~X not only was defined, but also molecular shape indexes Km and electronega- tivity distance vectors Mm of diphenylamine and 209 kinds of polybrominated diphenylamine （PBDPA） molecules were calculated. Then the quantitative structure-property relationships （QSPR） among the thermodynamic properties of 210 organic pollutants and 0X, K3, M29, M36 were founded by Leaps-and-Bounds regression. Using the four structural parameters as input neurons of the artificial neural network, three satisfactory QSPR models with network structures of 4：21：1, 4：24：1, and 4：24：1 respectively, were achieved by the back-propagation algorithm. The total correlation coefficients R were 0.9999, 0.9997, and 0.9995 respectively and the standard errors S were 1.036, 1.469, and 1.510 respectively. The relative mean deviation between the predicted value and the experimental value of Sθ, AfHe and △fGθ- were 0.11%, 0.34% and 0.24% respectively, which indicated that the QSPR models had good stability and superior predictive ability. The results showed that there were good nonlinear correlations between the thermodynamic properties of PBDPAs and the four structural pa- rameters. Thus, it was concluded that the ANN models established by the new substituent position index were fully applicable to predict properties of PBDPAs.

First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties

The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.

Elastic and thermodynamic properties of Re_2N at high pressure and high temperature

First principles calculations are preformed to systematically investigate the elastic and thermodynamic properties of Re2N at high pressure and high temperature. The Re2N exhibits a clear elastic anisotropy and the elastic constants C11 and C33 vary rapidly in comparison with the variations in C12, C13 and C44 at high pressure. In addition, bulk modulus B, elastic modulus E, and shear modulus Gas a function of crystal orientations for Re2N are also investigated for the first time. The tensile directional dependences of the elastic modulus obey the following trend： [0001] [1211] [1010] [1011]EEEE〉〉〉 . The shear moduli of Re2N within the （0001） basal plane are the smallest and greatly reduce the resistance of against large shear deformations. Based on the quasi-harmonic Debye model, the dependences of Debye temperature, Grüneisen parameter, heat capacity and thermal expansion coefficient on the temperature and pressure are explored in the whole pressure range from 0 to 50 GPa and temperature range from 0 to 1600 K.

Structural,phonon,elastic,thermodynamic and electronic properties of Mg-X(X=La,Nd,Sm)intermetallics:The first principles study

We show the results of first-principles calculations of structural,phonon,elastic,thermal and electronic properties of the Mg-X inter-metallics in their respective ground state phase and meta-stable phases at equilibrium geometry and the studied pressure range.Phonon dispersion spectra for these compounds were investigated by using the linear response technique.The phonon spectra do not show any abnormality in their respective ground state phase.The respective ground states phases of the studied system remain stable within the studied pressure range.Electronic and thermodynamic properties were derived by analysis of the electronic structures and quasi-harmonic approximation.The mixed bonding character of the Mg-X intermetallics is revealed by Mg-X bonds,and it leads the metallic nature.Most of the contribution originated from X ions d like states at Fermi level compared to that of Mg ion in these intermetallics.In this work,we also predicted the melting temperature of these intermetallics and evaluated the Debye temperature by using elastic constants.

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.

Relativistic thermodynamic properties of a weakly interacting Fermi gas in a weak magnetic field

This paper derives the analytical expression of free energy for a weakly interacting Fermi gas in a weak magnetic field, by using the methods of quantum statistics as well as considering the relativistic effect. Based on the derived expression, the thermodynamic properties of the system at both high and low temperatures are given and the relativistic effect on the properties of the system is discussed. It shows that, in comparison with a nonrelativistic situation, the relativistic effect changes the influence of temperature on the thermodynamic properties of the system at high temperatures, and changes the influence of particle-number density on them at extremely low temperature. But the relativistic effect does not change the influence of the magnetic field and inter-particle interactions on the thermodynamic properties of the system at both high and extremely low temperatures.

Elasticity and Thermodynamic Properties of EuS Related to Phase Transition

First-principles calculations of the crystal structures, phase transition, and elastic properties of EuS have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as some of the existing model calculations. The dependence of the elastic constants, the aggregate elastic modulus, and the elastic anisotropy on pressure have been investigated. Moreover, the variation of the Poisson＇s ratio, Debye temperature, and the compressional and shear elastic wave velocities with pressure have been investigated for the first time. Through the quasi-harmonic Debye model, the thermal expansions, heat capacities, Grneisen parameters and Debye temperatures dependence on the temperature and pressure are obtained in the pressure range from 0 GPa to 60 GPa and temperature range from 0 K to 800 K.