Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2

The shell-model molecular dynamics method was applied to simulate the melting temper- atures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state for SrF2 and BaF2 over the pressure range of 0.1 MPa-3 GPa and 0.1 MPa-7 GPa. Compared with previous results for equations of state, the maximum errors are 0.3% and 2.2%, respectively. Considering the pre-melting in the fluorite-type crystals, we made the necessary corrections for the simulated melting temper- atures of SrF2 and BaF2. Consequently, the melting temperatures of SrF2 and BaF2 were obtained for high pressures. The melting temperatures of SrF2 and BaF2 that were obtained by the simulation are in good agreement with available experimental data.

Senarmontite volatilization kinetics in nitrogen atmosphere at roasting/melting temperatures

The volatilization kinetics of senarmontite（Sb_2O_3） was analyzed in a neutral atmosphere in two temperature ranges： 550-615 °C（roasting temperature） and 660-1100 °C（melting temperature） by using a thermogravimetric analysis method under various gas flow rates and using a 1.3 m L ceramic crucible（11 mm in internal diameter and 14 mm in height）. The effect of particle size was also analyzed. The experimental results of mass loss data, X-ray diffraction（XRD） analysis of partially reacted samples and thermodynamic studies indicate that the senarmontite becomes volatile in the form of Sb_4O_6（g） without the formation of any intermediary compound in the entire temperature range. At roasting temperatures, the volatilization kinetics of Sb_2O_3 was analyzed using the model X=kappt. The volatilization reaction was controlled by the surface chemical reaction and an activation energy value of 193.0 k J/mol was obtained in this temperature range. Based on the volatilization kinetics at the melting temperatures, for linear behaviour in nitrogen gas, kinetic constants were determined, and an activation energy of 73.9 k J/mol was calculated for the volatilization reaction with a surface area of 8.171×10^（-5）m^2.

DENSITY, EQUILIBRIUM HEAT OF FUSION AND EQUILIBRIUM MELTING TEMPERATURE OF NYLON 1010

The density, equilibrium heat of fusion and equilibrium melting temperature of Nylon 1010 were determined by means of infrared spectrum, differential scanning calorimetry, wide angle X-ray diffraction and density measurement techniques. According to Starkweatber' s method crystalline density ρ_c and amorphous density ρ_a were estimated to be 1.098 and 1.003 g/cm^3 respectively by extrapolating the straight lines of the IR absorbanee against density to zero intensity. Owing to the less intense in absorbance and less sensitive to the change in crystallinity of the amorphors band the thus obtained ρ_c was too low in value. Thereby the value of the ratio ρ_c /ρ_a is far less than generally accepted mean value for most crystalline polymers. Accordingly, traditional X-ray diffraction method was used through determining thc crystalline dimension(a=4.9, b=5.4, c=27.8, α=49° β=77.0°, γ=63.5°), and a rather correct value of ρ_c or the crystal density 1.13 g/cm^3 was obtained. The equilibrium heat of fusion △H_m^0 was estimated to be 244.0 J/g piotting △H_m 's of specimens with different crystallinity against their corre sponding specific volumes_(sp), and extrapolating to completely crystalline condition (_(sp)~c= 1/ρ_c) As to the equilibrium melting temperature T_m^0, because of the easiness of recrystallization of melt crystallized Nylon 1010 specimen, the well-known Hoffman's T_m-T_c method failed in determining this value and an usually rarely used Kamide double extrapolation method was adopted. The so obtained value of T_m^0 487 seems to be fairly reasonable.

Melting temperature of iron under the Earth’s inner core condition from deep machine learning

Constraining the melting temperature of iron under Earth’s inner core conditions is crucial for understanding core dynamics and planetary evolution.Here,we develop a deep potential(DP)model for iron that explicitly incorporates electronic entropy contributions governing thermodynamics under Earth’s core conditions.Extensive benchmarking demonstrates the DP’s high fidelity across relevant iron phases and extreme pressure and temperature conditions.Through thermodynamic integration and direct solid–liquid coexistence simulations,the DP predicts melting temperatures for iron at the inner core boundary,consistent with previous ab initio results.This resolves the previous discrepancy of iron’s melting temperature at ICB between the DP model and ab initio calculation and suggests the crucial contribution of electronic entropy.Our work provides insights into machine learning melting behavior of iron under core conditions and provides the basis for future development of binary or ternary DP models for iron and other elements in the core.

Study on formation of non-metallic inclusions with lower melting temperatures in extra low oxygen special steels

Investigations were made both in laboratorial and industrial scales on formation of non-metallic inclusions with relatively lower melting temperatures to improve the fatigue property of the special steels which contained extra low oxygen.It was found in laboratory studies that steel/slag reaction time largely affected non-metallic inclusions in steel.With the slag/steel reaction time increasing from 30 to 90 min,inclusions of MgO-Al2O3 spinel were gradually changed into CaO-MgO-Al2O3 system inclusions which were surrounded by lower melting temperature softer CaO-Al2O3 surface layers.By using high basicity and as much as 41 mass% Al2O3 refining slag,the ratio of the lower melting temperature CaO-MgO-Al2O3 system inclusions was remarkably increased to above 80%.In the industrial experiments,it was found that the inclusions changed in the order of "Al2O3 →MgO-Al2O3 system→CaO-MgO-Al2O3 system" in the secondary refining,and the change from MgO-Al2O3 system to CaO-MgO-Al2O3 system took place from the outside to the inside.The diffusion of CaO and MgO inside the layer of CaO-MgO-Al2O3 was considered as the controlling step of the inclusion transfer.Through LF and RH refining,most inclusions could be transferred to lower melting temperature CaO-Al2O3 and CaO-MgO-Al2O3 system inclusions.

Effects of B_2O_3 and CaF_2 on Melting Temperatures of CaO-SiO_2-Fe_2O_3 System Fluxes

Fluorite is widely employed as fluxing agent in metallurgy flux , which inevitably leads to serious fluorine pollution.B2O3 is employed as fluxing agent of CaO-SiO2-Fe2O3steelmaking fluxes to substitute for CaF2.The effects of B2O3 and CaF2 on the melting properties of this system were investigated.The melting temperatures of fluxes including softening temperature （Ts）, hemispherical temperature （Th）, and flow temperature （Tf） were measured using the hemisphere method.The results indicate that the fluxing effect of B2O3is more significant than that of CaF2 .When the addition amount of B2O3 （mass percent） exceeds 6% , the melting temperatures of fluxes including Ts , Th and Tf are decreased lower than 1 300℃.The basicity of fluxes has a significant effect on the melting temperature , and the melting temperatures of the fluxes increase with the increase of fluxes basicity.However , when B2O3 is used as fluxing agent , the melting temperature changes little with the basicity increasing from 2.5 to 5.0. These characteristics are suitable for steelmaking process.Moreover , Fe2O3 has an important fluxing effect on this CaO-based steelmaking fluxes.This indicates that the fluxes system is suitable for steelmaking process.

Effect of B_2O_3 on Melting Temperature of CaO-Based Ladle Refining Slag

B2O3 is selected as fluxing agent of CaO-based ladle refining slag to decrease the melting temperature as well as to improve the speed of slag forming and the refining efficiency. The effects of B2O3 on the melting temperature of two series of refining slags including the low basicity slags （the mass ratio of CaO/SiO2 is 3--4） and the high basicity slags （the mass ratio of CaO/SiO2 is 5--8.75） were investigated. The slag melting temperature was meas- ured using the hemisphere method. The results indicate that the fluxing action of B2O3 is better than that of CaF2 and A1203. For the CaO-based refining slag with low basicity, the melting temperature is decreased effectively when B2O3 is used to substitute for equal mass of CaF2, Al2O3 and SiO2, respectively. For the CaO-based refining slag with high basicity, when CaF2 is substituted by B2 03, the melting temperature can be decreased remarkably. Espe- cially, when the mass ratios of CaO/Al2O3 and CaO/SiO2 are in the range of 1.1--4.0 and 5.25--8. 0, respectively, the slag melting temperature is lower than 1 300 ℃. Therefore, the 132 03-containing refining slags with high ratios of CaO/Al2O3 and CaO/SiO2 have ultra low melting temperature.

Novel and durable composite phase change thermal energy storage materials with controllable melting temperature

The development of high temperature phase change materials(PCMs)with great comprehensive performance is significant in the future thermal energy storage system.In this study,novel and durable Al-Si/Al_(2)O_(3)-Al N composite PCMs with controllable melting temperature were successfully synthesized by using pristine Al powder as raw material and tetraethyl orthosilicate as SiO_(2)source.The Al_(2)O_(3)shell and Al-Si alloy were in-situ produced via the substitution reaction between molten Al and SiO_(2).Importantly,the crack caused by the incomplete encapsulation of the Al_(2)O_(3)shell could repair itself by the nitridation reaction of internal molten Al and thereby forming a highly dense Al_(2)O_(3)-Al N composite shell.The produced dense Al_(2)O_(3)-Al N composite shell could significantly improve the thermal cycling stability of composite PCMs,and thus,the thermal storage density decrease of the Al-Si/Al_(2)O_(3)-Al N(59.8 J/g to77.7 J/g)was far less than that of the Al-Si/Al_(2)O_(3)(118.5 J/g)after 3000 thermal cycles.Moreover,the synthesized Al-Si/Al_(2)O_(3)-Al N still exhibited a controllable melting temperature(571.5-637.9℃),relatively high thermal storage density(105.6-150.7 J/g),great dimensional stability and structural stability after3000 thermal cycles.Hence,the synthesized Al-Si/Al_(2)O_(3)-Al N composite PCMs,as promising preferential thermal energy storage materials,can be stably used in the energy utilization efficiency improvement of various systems for more than 6 years.

Melting temperature of heavy quarkonium with a holographic potential up to sub-leading order

A calculation of the melting temperatures of heavy quarkonium states with the holographic potential was introduced in a previous work. In this paper, we consider the holographic potential at sub-leading order, which permits finite coupling corrections to be taken into account. It is found that this correction lowers the dissociation temperatures of heavy quarkonium.

Melting Temperature of Individual Electrospun Poly(vinylidene fluoride) Fibers Studied by AFM-based Local Thermal Analysis

Thermal properties such as melting temperature can well reflect the microstructure of the polymer material, and have practical implications in the application of nanofibers. In this work, we investigated the melting temperature of individual electrospun poly(vinylidene fluoride)(PVDF) nanofibers with diameters ranging from smaller than 200 nm to greater than 2 μm by the local thermal analysis technique. The PVDF fibers obtained under four different conditions were found to crystallize into α and β phases, and the fiber mats showed typical values in the crystallinity and Tm with no significant difference among the four. However, analyses at single fiber level revealed broad distribution in diameter and Tm for the fibers produced under identical electrospinning condition. The Tm of individual nanofibers was found to remain constant at large diameters and increase quickly when reducing the fiber diameter toward the nanoscale, and Tm values of 220-230 ℃ were observed for the thinnest nanofibers, much higher than the typical values reported for bulk PVDF. The Tm and molecular orientation at different positions along a beaded fiber were analyzed, showing a similar distribution pattern with a minimum at the bead center and higher values when moving toward both directions. The results indicate that molecular orientation is the driving mechanism for the observed correlation between the Tm and the diameter of the nanofibers.

Size and composition dependence of melting temperature of binary nanoparticles

Based on the ideal solution approximation, the model for size-dependent melting temperature of pure metal nanoparticles is extended to binary alloy systems. The developed model, free of any adjustable parameter, demonstrates that the melting temperature is related to the size and composition of alloy nanoparticles. The melting temperature of CuNi, PbBi and Snln binary alloy nanocrystals is found to be consistent with the experiments and molecular dynamics simulations. The research reveals that alloy nanocrystals have similar melting nature as pure metal.

Simulation study on non-linear effects of initial melt temperatures on microstructures during solidification process of liquid Mg_7Zn_3 alloy

The non-linear effects of different initial melt temperatures on the microstructure evolution during the solidification process of liquid Mg7Zn3 alloys were investigated by molecular dynamics simulation, The microstructure transformation mechanisms were analyzed by several methods. The system was found to be solidified into amorphous structures from different initial melt temperatures at the same cooling rate of 1×10^12 K/s, and the 1551 bond-type and the icosahedron basic cluster （12 0 12 0 ） played a key role in the microstructure transition. Different initial melt temperatures had significant effects on the final microstructures. These effects only can be clearly observed below the glass transition temperature Tg; and these effects are non-linearly related to the initial melt temperatures, and fluctuated in a certain range. However, the changes of the average atomic energy of the systems are still linearly related with the initial melt temperatures, namely, the higher the initial melt temperature is, the more stable the amorphous structure is and the stronger the glass forming ability will be.

Ash melting behavior by Fourier transform infrared spectroscopy

A Fourier Transform Infrared Spectroscopic(FTIR)method involving a Fe2O3 flux was used to learn how China's coal ash melts.The relationship between ash fusion temperature and chemical composition,as well as the effects of Fe2O3 flux on the ash fusion temperature were studied.The relationship between ash fusion temperature and chemical composition,mineralogical phases and functional groups was analyzed with the FTIR method.The results show that the ash fusion temperature is related to the location and transmittance of certain absorption peaks,which is of great significance for the study of ash behavior.

Metallurgical properties of CaO–SiO_(2)–Al_(2)O_(3)–4.6wt%MgO–Fe_(2)O_(3)slag system pertaining to spent automotive catalyst smelting

The metallurgical properties of the CaO–SiO_(2)–Al_(2)O_(3)–4.6wt%Mg O–Fe_(2)O_(3)slag system,formed by the co-treatment process of spent automotive catalyst(SAC)and copper-bearing electroplating sludge(CBES),were studied systematically in this paper.The slag structure,melting temperature,and viscous characteristics were investigated by Fourier transform infrared(FTIR)spectroscopy,Raman spectroscopy,Fact Sage calculation,and viscosity measurements.Experimental results show that the increase of Fe_(2)O_(3)content(3.8wt%–16.6wt%),the mass ratio of CaO/SiO_(2)(m(CaO)/m(SiO_(2)),0.5–1.3),and the mass ratio of SiO_(2)/Al_(2)O_(3)(m(SiO_(2))/m(Al_(2)O_(3)),1.0–5.0)can promote the depolymerization of silicate network,and the presence of a large amount of Fe_(2)O_(3)in form of tetrahedral and octahedral units ensures the charge compensation of Al^(3+)ions and makes Al_(2)O_(3)only behave as an acid oxide.Thermodynamic calculation and viscosity measurements show that with the increase of Fe_(2)O_(3)content,m(Ca O)/m(SiO_(2)),and m(SiO_(2))/m(Al_(2)O_(3)),the depolymerization of silicate network structure and low-melting-point phase transformation first occur within the slag,leading to the decrease in melting point and viscosity of the slag,while further increase causes the formation of high-melting-point phase and a resultant re-increase in viscosity and melting point.Based on experimental analysis,the preferred slag composition with low polymerization degree,viscosity,and melting point is as follows:Fe_(2)O_(3)content of 10.2wt%–13.4wt%,m(CaO)/m(SiO_(2))of 0.7–0.9 and m(SiO_(2))/m(Al_(2)O_(3))of 3.0–4.0.This work provides a theoretical support for slag design in co-smelting process of SAC and CBES.

Methods and parameters of melting curve analysis for identification of Leishmania species:A scoping review

Leishmaniasis is a set of diseases with a worldwide distribution that affects mainly economically underprivileged populations in developing countries. It has a major impact on public health, with a global cost of billions of dollars per year. The treatment and control of leishmaniasis vary according to the Leishmania species involved, which require reliable methods for species identification. Since most of the currently used methods have limitations, there is a need for assays that allow rapid, precise identification of the offending species. Real-time polymerase chain reactions in conjunction with dissociation curve analysis have been used to detect differences in the DNA composition of selected genes of Leishmania spp. Kinetoplast DNA is the main molecular target used because of its high copy number per parasite, but other targets have also been studied. As part of an effort to establish melting temperature standards for each target gene, we have reviewed the pertinent literature available in public databases, including Pub Med, Web of Science, Sci ELO and LILACS, using the keywords "Leishmania", "leishmaniasis", "realtime PCR", "melting temperature", and "melting curve", alone or in combination. After applying eligibility criteria, 27 articles were selected for analysis. A considerable variation in the methodologies analyzed was found regarding molecular targets, standardization of the methods, reproducibility and specificity. Because of this, statistical analysis was not performed. In most cases, the methods were able to differentiate the parasite at the subgenus level or few species regardless of the target chosen.

Theoretical study of a melting curve for tin

The melting curve of Sn has been calculated using the dislocation-mediated melting model with the‘zone-linking method＇.The results are in good agreement with the experimental data.According to our calculation,the melting temperature of γ-Sn at zero pressure is about 436 K obtained by the extrapolation of the method from the triple point of Sn.The results show that this calculation method is better than other theoretical methods for predicting the melting curve of polymorphic material Sn.

Molecular dynamics of MgSiO3 perovskite melting

The melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments.

Microstructures and properties of low-melting-point AI-Cu-Si filler metals prepared by different technologies

The Al25 Cu6. 5 SiO. 09RE （RE = La and Ce ） and Al25 Cu10. 5 Si2Ni filler metals were prepared by common metal mold casting, copper plate chilling and rapid solidification, respectively. The microstructures and properties of these filler metals were studied. The results show that the as-casting and the corresponding rapid solidification filler metals have the same phases but their microstructures are different. The microstructure of rapid solidification filler metals consists of an α-A1 solid solution, the θ （ Al2 Cu ） intermetaUic compound and an Al-Cu-Si eutectic phase. Compared with the ns-casting filler metal, the melting temperature ranges （△T） of the corresponding copper plate chilling and rapid solidification filler metals decrease and their wettabilities are improved because of the grain refinement and the improvement of composition uniformity. The wetting area of Al25Cu6. 5Si0. 09RE rapid solidification filler metal doubles that of the corresponding as-casting filler metal. It is hopeful that the properties of Al-Cu-Si filler metals will be improved by changing preparation technology.

Molecular Dynamics Simulation of MgO Melting at High Pressure

Molecular dynamics simulation was used to study the melting of MgO at high pressures. The melting temperature of MgO was accurately obtained at elevated temperature and high pressure after corrections based on the modern theory of melting. The calculated melting curve was compared with the available experimental data and other theoretical results at the pressure range of 0-135 GPa. The corrected melting temperature of MgO is in good agreement with the results from Lindemann melting equation and the two- phase simulated results below 15 GPa.

BRCA1 Mutation Detection Using Fluorescent Hybridization Probes and Melting Curves

The BRCA1 （Breast Cancer Anti-estrogen resistance-I）, early-onset gene is expressed in cells of breast and other tissue and helps to repair damaged DNA or destroy cells in cases DNA cannot be repaired. When the BRCA1 gene is damaged, then the DNA is not repaired appropriately and this enhances the risk for cancer. Fluorescence and UV-visible thermal studies were performed for WT （wild type） and MT （mutant type targets） full systems. The target DNAs used were in the form of short oligonucleotides, genomic DNA. The probe system was used for detection of WT and SNP alleles of human BRCAI [（170-190, G---~T） and （290-310, G---~T）]. The Cy5 dye attached to a probe oligonucleotide （10-mer） undergoes a fluorescence intensity change on hybridisation of the probe to the WT compared to MT targets. Our results indicate that the system consisting of the target sequence and the one probe oligonucleotides bearing the Cy5 dye assemble correctly at the specified target. Once the full system （probe and target） is arranged under suitable conditions, a red-shift emission and change in fluorescence intensity are seen at a suitable wavelength. Thermal studies also showed significant differences in T,, between WT and MT. The results suggest that the differences in the fluorescence intensity at 665 nm and the spectrophotometric T,,,cs） for the WT and MT can be attributed to the type of binding of the probe to the target. The systems were sensitive to single nucleotide polymorphisms and this may help in high throughput applications in genetic testing and molecular diagnostics.