Molecular Dynamic Simulation of Melting Points of Trans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD） with Some Propellants

Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）, cyclotetramethylenetetranitroamine （HMX）, cyclotrimethylenetrinitramine （RDX）, and N-nitrodihydroxyethylaminedinitrate （DINA））. Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.

Effects of low melting point metals(Ga,In,Sn) on hydrolysis properties of aluminum alloys

Low melting point metals（Ga, In, Sn） as alloy elements were used to prepare Al-In-Sn and Al-Ga-In-Sn alloys through mechanical ball milling method. The effects of mass ratio of In to Sn and Ga content on the hydrolysis properties of aluminum alloys were investigated. X-ray diffraction（XRD） and scanning electron microscopy（SEM） with energy disperse spectroscopy（EDS） were used to analyze the compositions and morphologies of the obtained Al alloys. The results show that the phase compositions of Al-In-Sn ternary alloys are Al and two intermetallic compounds, In3 Sn and In Sn4. All Al-In-Sn ternary alloys exhibit poor hydrolysis activity at room temperature. Al-In-Sn alloy with the mass ratio of In to Sn equaling 1：4 has the highest hydrogen yield. After Ga is introduced to the ternary alloys, the hydrolysis activity of aluminum alloys at room temperature is greatly improved. It is speculated that the addition of Ga element promotes the formation of defects inside the Al alloys and Ga-In3Sn-In Sn4 eutectic alloys on the alloys surface. Al atoms can be dissolved in this eutectic phase and become the active spots during the hydrolysis process. The small size and uniform distribution of this eutectic phase may be responsible for the enhancement of hydrolysis activity.

Effect of Additives on Melting Point of LATS Refining Ladle Slag

To avoid slag sticking on the ladle immersion cover during the LATS refining and alloying process, the effect of Al2O3 on the melting point of the ladle slag was studied and the additives including CaF2, B2O3, Li2O, and CaO were used to decrease the melting point of the ladle slag. The melting point was measured using the hemisphere method. The results show that the addition of Al2O3 to the ladle slag increases the melting point. The fluxing action is not remarkable if only CaF2 or CaO is used as the additive. The fluxing action of the composite additive obtained by the mixing of CaO and CaF2 in the mass proportion of ωCaO：ωCaF2=2 ： 1 is preferred. The fluxing action of B2O3 is also notable. When the B2O3 content in mass percent is in the range from 2% to 10%, the corresponding melting point is 1 380 ℃ to 1 290℃. The fluxing action of Li2O is the most remarkable. When the Li2O content is up to 5%, the melting point of the slag is lower than 1 300 ℃.

Shear modulus of shock-compressed LY12 aluminium up to melting point

Asymmetric plate impact experiments are conducted on LY12 aluminium alloy in a pressure range of 85-131 GPa. The longitudinal sound speeds axe obtained from the time-resolved particle speed profiles of the specimen measured with Velocity Interferometer System for Any Reflector （VISAR） technique, and they are shown to be good agreement with our previously reported data of this alloy in a pressure range of 20-70 GPa, and also with those of 2024 aluminium reported by McQueen. Using all of the longitudinal speeds and the corresponding bulk speeds calculated from the Gruneisen equation of state （EOS）, shear moduli of LY12 aluminium alloy are obtained. A comparison of the shear moduli in the solid phase region with those estimated from the Steinberg model demonstrate that the latter are systematically lower than the measurements. By re-analysing the pressure effect on the shear modulus, a modified equation is proposed, in which the pressure term of P/η^1/3 in the Steinberg model is replaced by a linear term. Good agreement between experiments and the modified equation is obtained, which implies that the shear modulus of LY12 aluminium varies linearly both with pressure and with temperature throughout the whole solid phase region. On the other hand, shear modulus of aluminium in a solid-liquid mixed phrase region decreases gradually and smoothly, a feature that is very different from the drastic dropping at the melting point under static conditions.

Interaction Rule between Rare Earths and LowMelting Point Elements in Fe-,Cu-,AI-,Ni-Base Liquid Solutions

Interaction rule between representative RE and Sn, Sb, Pb, Cu, S, P low melting point elements respectively in Fe , Cu , Al , Ni base liquid solutions including totally 34 ternary and quarternary systems was investigated. For each system some thermodynamic properties were obtained, such as the standard free energies of equilibrium reactions, activity interaction coefficients etc ..

First-Principle Calculations of Hardness and Melting Point of Mo_2C

This paper has constructed two kinds of atomic and electronic models for hexagonal β-Mo2C and orthorhombic α-Mo2C. The optimized lattice parameters, elastic constant matrixes and overlap population for Mo2C crystal cells have been obtained to realize the characterization of the hardness and melting point of the two structures by the first-principles plane wave pseudo potential method based on the density functional theory. The results reveal that the calculated lattice parameters of the Mo2C crystal cells agree with the experimental and other calculated data. The calculated melting point/hardness are 2715 K/11.38 GPa for β-Mo2C and 2699 K/10.57-12.67 GPa for α-Mo2C, respectively. The calculated results from the density of states （DOS） demonstrate that the hybridization effect between Mo-3d and C-2p states in α-Mo2C crystal cell is much stronger than that in β-Mo2C one.

Neural Network Based on Quantum Chemistry for Predicting Melting Point of Organic Compounds

The melting points of organic compounds were estimated using a combined method that includes a backpropagation neural network and quantitative structure property relationship （QSPR） parameters in quantum chemistry. Eleven descriptors that reflect the intermolecular forces and molecular symmetry were used as input variables. QSPR parameters were calculated using molecular modeling and PM3 semi-empirical molecular orbital theories. A total of 260 compounds were used to train the network, which was developed using MatLab. Then, the melting points of 73 other compounds were predicted and results were compared to experimental data from the literature. The study shows that the chosen artificial neural network and the quantitative structure property relationships method present an excellent alternative for the estimation of the melting point of an organic compound, with average absolute deviation of 5%.

Position Group Contribution Method for Estimation of Melting Point of Organic Compounds

A new method is proposed based on the position group contribution additivity for the prediction of melting points of covalent compounds. The characteristics of this method are the use of position distribution func-tion, which could distinguish between most isomers including cis or trans structure of organic compounds. Contri-butions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bromine and sulfur, are given. Results are compared with those by the most commonly used estimating methods. The average derivation for prediction of normal melting temperature of 730 compounds is 14.46 K, compared to 29.33 K with the method of Joback, and 27.81 K with the method of Constantinou-Gani. The present method is not only more accurate, but also much simpler and more stable.

Effect of Ag and Ni on the melting point and solderability of SnSbCu solder alloys

To improve the properties of Sn10Sb8Cu solder alloy, two new solders （SnSbCuAg and SnSbCuNi） were formed by adding small amounts of Ag or Ni into the solder alloy. The results show that the melting point of the SnSbCuAg solder alloy decreases by 14.1℃ and the spreading area increases by 16.5% compared to the matrix solder. The melting point of the SnSbCuNi solder alloy decreases by 5.4℃ and the spreading area is slightly less than that of the matrix solder. Microstructure analysis shows that adding trace Ag makes the melting point decline due to the dispersed distribution of SnAg phase with low melting point. Adding trace Ni, Cu6Sn5 and （Cu, Ni）6Sn5 with polyhedron shape on the copper substrate can be easily seen in the SnSbCuNi solder alloy, which makes the viscosity of the melting solder increase and the spreading property of the solder decline.

1-Methyl-3-octylimidazolium Polyoxomolybdate Ionic Liquid with Low Melting Point and High Stability:Preparation and Photocatalytic Activity

The polyoxometalate（POM）-imidazole ionic liquid（IL） [C8mim]2[Mo6O19]（C8mim=1-methyl-3-octylimi- dazolium） with a low melting point of 82.6 °C was successfully prepared and characterized by FTIR, XPS, NMR, TG and so on. The polyoxomolybdate-based IL has high stability, and its decomposing temperature reaches 321 °C, which is higher than that of 1-alkyl-3-methylimidazolium halides IL. Further photocatalytic performances of the IL were measured via degrading dye rhodamine B（RB） in aqueous solution under the UV light irradiation. The experiments show that the conversion of RB reaches 80.5% after 90 min under UV-light and the degradation efficiency depends on the pH value of the solution, irradiation time and the dosage of the IL and so on.

Thermodynamic analysis and modification of Gibbs–Thomson equation for melting point depression of metal nanoparticles

Abnormal melting point depression of metal nanoparticles often occurs in heterogeneous catalytic reactions,which leads to a reduction in the stability of reactive nanoclusters.To study this abnormal phenomenon,the original and surface-energy modified Gibbs-Thomson equations were analyzed in this work and further modified by considering the effect of the substrate.The results revealed that the original Gibbs-Thomson equation was not suitable for the particles with radii smaller than 10 nm.Moreover,the performance of the surface-energy modified Gibbs-Thomson equation was improved,and the deviation was reduced to(-350-100)K,although further modification of the equation by considering the interfacial effect was necessary for the small particles(r<5 nm).The new model with the interfacial effect improved the model performance with a deviation of approximately-50 to 20 K,where the interfacial effect can be predicted quantitatively from the thermodynamic properties of the metal and substrate.Additionally,the micro-wetting parameterα_W can be used to qualitatively study the overall impact of the substrate on the melting point depression.

RESEARCH ON RELATION BETWEEN MELTING POINT OF CEMENT CLINKER AND HEATING RATE

The relation between the melting point of Portland cement raw meal and its heating rate have been studied. The raw meal was burnt at different heating rate ranging from 10 similar to 900 degrees C/min Dy the following methods: (A) in electric resistance furnace; (B) in DTA-TG analyzer with infrared ray focused heating; (C) in high temperature microscope with electron stream heating. Based on thermal analysis theory and melt theory and the tests above, it is found that melting point T-m of cement raw meal decreases with the increased heating rate Phi during burning in the following relation: T-m=1280-0.107 empty set.

DISPERSION AND IN SITU FORMED FIBER OF LOW MELTING POINT METALS IN POLYMER

The dispersion mechanism of low melting point metal (LMPM) particles in polymers was studied using Cox dilute emulsion model. The critical destruction shear stress sigma of LMPM droplets is sigma greater than 2 v/d. When sigma is small, LMPM droplets were dispersed and deformed ellipsoidal or bar droplets whose orientation direction is always at an angle of 45 degree with the direction of shear rate. When sigma is very big and droplets are very fine, polymer melt elasticity behavior and big boundary tension between a polymer melt and LMPM droplets make further fining LMPM droplets become more difficult. Therefore, LMPM droplets produce tensile flow and form LMPM microfibrils in situ in polymer melt. SEM photographs have shown the results predicted using dilute emulsion model. (Author abstract) 7 Refs.

The highest melting point material:Searched by Bayesian global optimization with deep potential molecular dynamics

The interest in refractory materials is increasing rapidly in recent decades due to the development of hypersonic vehicles.However,the substance that has the highest melting point(Tm)keeps a secret,since precise measurements in extreme conditions are overwhelmingly difficult.In the present work,an accurate deep potential(DP)model of a Hf-Ta-C-N system was first trained,and then applied to search for the highest melting point material by molecular dynamics(MD)simulation and Bayesian global optimization(BGO).The predicted melting points agree well with the experiments and confirm that carbon site vacancies can enhance the melting point of rock-saltstructure carbides.The solid solution with N is verified as another new and more effective melting point enhancing approach for HfC,while a conventional routing of the solid solution with Ta(e.g.,HfTa_(4)C_(5))is not suggested to result in a maximum melting point.The highest melting point(~4236 K)is achieved with the composition of HfCo.638No.271,which is~80 K higher than the highest value in a Hf-C binary system.Dominating mechanism of the N addition is believed to be unstable C-N and N-N bonds in liquid phase,which reduces liquid phase entropy and renders the liquid phase less stable.The improved melting point and less gas generation during oxidation by the addition of N provide a new routing to modify thermal protection materials for the hypersonic vehicles.

Liquid phase 3D printing for quickly manufacturing conductive metal objects with low melting point alloy ink

Conventional 3D metal printings are generally time-consuming as well as lacking of high performance printable inks.From an alternative way,here we proposed the method of liquid phase 3D printing for quickly making conductive metal objects.Through introducing metal alloys whose melting point is slightly above room temperature as printing inks,several representative structures spanning from one,two and three dimension to more complex patterns were demonstrated to be quickly fabricated.Compared with the air-cooling in a conventional 3D printing,the liquid-phase-manufacturing offers a much higher cooling rate and thus significantly improves the speed in fabricating the target metal objects.This unique strategy also efficiently prevents the liquid metal inks from air oxidation,which is hard to avoid otherwise in an ordinary 3D printing.The key physical factors(such as properties of the cooling fluid,air pressure within the syringe barrel and needle diameter,types and properties of the printing ink)and several interesting intermediate fluids interaction phenomena between liquid metal and conventional cooling fluids such as water or ethanol,which evidently affecting the printing quality,were disclosed.In addition,a basic route to make future liquid phase 3D printer incorporated with both syringe pump and needle arrays was also suggested.The liquid phase 3D printing,which owns potential values not available in a conventional method,opens an efficient way for quickly making conductive metal objects in the coming time.

Pressure Dependence of Molar Volume near the Melting Point in Benzene

The pressure dependence of the molar volume was at constant temperatures close to the melting point in benzene. The molar volume of benzene was calculated using experimental data for the thermal expansivity for constant temperatures of 25℃, 28.5℃, 40℃, and 51℃ at various pressures for both the solid and liquid phases. The predictions are in good agreement with the observed volumes in both the solid and liquid phases of benzene. The predicted values of the molar volume for a constant temperature of 28.5℃in the liquid phase of benzene agree well with experimental data in the literature.

Thermodynamic Analysis of Inclusions of Low Melting Point Area in Spring Steel

The activity data of each component of a CaO–SiO2–Al2O3 system were calculated by thermodynamic software Factsage. The composition of low melting point inclusions in a CaO–SiO2–Al2O3–MgO system was analyzed by thermodynamic calculation. The results show that the area of low melting point inclusions first increases then decreases with accumulating the alumina and magnesium oxide contents, respectively; the low melting area of CaO–SiO2–Al2O3–MgO inclusion is the biggest when the content of MgO and Al2O3 is 15%. To obtain low melting point inclusions, the alumina and magnesium contents should be approximately controlled to be 15%, and the CaO should be 40%.

CALCULATION OF VALENCE ELECTRON STRUCTURES AND MELTING POINT OF Ti Al ALLOYS WITH INTERSTITIAL IMPURITIES

sing the Average Lattice and Atom Modelsofthe Empirical Electron Theory of SolidsandMolecules( EET), the effects of interstitial impurities on valence electron structures and melting pointof Ti- Alalloysareanalyzed .Becauseoftheeffectsofinterstitialimpurities,atoms hybridization statesincrease, bondstructuresareseriously anisotropic,andthe melting pointsare decreased .

A Tri-Salt Composite Electrolyte with Temperature Switch Function for Intelligently Temperature-Controlled Lithium Batteries

The intense research of lithium-ion batteries has been motivated by their successful applications in mobile devices and electronic vehicles.The emerging of intelligent control in kinds of devices brings new requirements for battery systems.The high-energy lithium batteries are expected to respond or react under different environmental conditions.In this work,a tri-salt composite electrolyte is designed with a temperature switch function for intelligently temperature-controlled lithium batteries.Specifically,the halide Li_(3)YBr_(6)together with LiTFSI and LiNO_(3)works as active fillers in a low-melting-point polymer matrix(polyethyleneglycol dimethyl ether(PEGDME)and polyethylene oxide(PEO)),which is further filled into the pre-lithiated alumina fiber skeleton.Above 60°C,the composite electrolyte exists in the liquid state and fully contacts with the working electrodes on the liquid–solid interface,effectively minimizing the interfacial resistance and leading to high discharge capacity in the cell.The electrolyte is changed into a solid state below 30°C so that the ionic conductivity is significantly reduced and the interface resistance is increased dramatically on the solid–solid interface.Therefore,by simply adjusting the temperature,the cell can be turned“ON”or“OFF”intentionally.This novel function of the composite electrolyte has enlightening significance in developing intelligently temperature-controlled lithium batteries.

Crystallization Kinetics and Melting Behavior of PA1010/Ether-based TPU Blends

Polyamide 1010 （PA1010）/thermoplastie poly （ether urethane） elastomer （ether-based TPU） blends were prepared via melt extrusion. The crystallization kinetics and melting behavior of PA1010/ether-based TPU blends were systematically investigated using differential scanning calorimetry. The crystallization kinetics results show that the addition of ether-based TPU hinders the crystallization of PA1010, and the hindrance effect increases with the increase of the concentration of ether-based TPU. Both pure PA1010 and PA1010/ether-based TPU blends exhibit double melting peaks in the process of nonisothermal crystallization. The double melting peaks change differently with the variation of cooling rate and blend composition. The cooling rate only influences the lower melting peak; however, the blend composition influences not only the lower melting peak but also the higher melting peak. The reason for the phenomenon must be the interaction between the two compositions.