Gallium nitride(GaN)single crystal with prominent electron mobility and heat resistance have great potential in the high temperature integrate electric power systems.However,the sluggish charge storage kinetics and in...Gallium nitride(GaN)single crystal with prominent electron mobility and heat resistance have great potential in the high temperature integrate electric power systems.However,the sluggish charge storage kinetics and inadequate energy densities are bottlenecks to its practical application.Herein,the self-supported GaN/Mn_(3)O_(4) integrated electrode is developed for both energy harvesting and storage under the high temperature environment.The experimental and theoretical calculations results reveal that such integrated structures with Mn-N heterointerface bring abundant active sites and reconstruct low-energy barrier channels for efficient charge transferring,reasonably optimizing the ions adsorption ability and strengthening the structural stability.Consequently,the assembled GaN based supercapacitors deliver the power density of 34.0 mW cm^(-2) with capacitance retention of 81.3%after 10000 cycles at 130℃.This work innovatively correlates the centimeter scale GaN single crystal with ideal theoretical capacity Mn_(3)O_(4) and provides an effective avenue for the follow-up energy storage applications of the wide bandgap semiconductor.展开更多
In order to improve the accuracy of model for terminative temperature in steelmaking, it is necessary to predict and control before decarburization. Thus, an optimization neural network model of terminative temperatur...In order to improve the accuracy of model for terminative temperature in steelmaking, it is necessary to predict and control before decarburization. Thus, an optimization neural network model of terminative temperature in the process of dephosphorization by laying correlative degree weights to all input factors related was used. Then sim- ulation experiment of model newly established is conducted utilizing 210 data from a domestic steel plant. The results show that hit rate arrives at 56.45~~ when error is within plus or minus 5%, and the value is 100% when within ~10%. Comparing to the traditional neural network prediction model, the accuracy almost increases by 6. 839o//oo. Thus, the simulation prediction fits the real perfectly, which accounts for that neural network model for terminative tempera- ture based on grey theory can reflect accurately the practice in dephosphorization. Naturally, this method is effective and nraeticahle.展开更多
This paper proposed an improved temperature prediction model for oil-immersed transformer.The influences of the environmental temperature and heat-sinking capability changing with temperature were considered.When calc...This paper proposed an improved temperature prediction model for oil-immersed transformer.The influences of the environmental temperature and heat-sinking capability changing with temperature were considered.When calculating the heat dissipation from the transformer tank to surroundings,the average oil temperature was selected as the node value in the thermal circuit.The new thermal models will be validated with the delivery experimental data of three transformers: a 220 kV-300 MV.A unit,a 110 kV40 MV.A unit and a 220 kV-75 MV.A unit.Meanwhile,the results from the proposed model were also compared with two methods recommended in the IEC loading guide.展开更多
The bending of the Euler-Bernoulli micro-beam has been extensively modeled based on the modified couple stress(MCS)theory.Although many models have been incorporated into the literature,there is still room for introdu...The bending of the Euler-Bernoulli micro-beam has been extensively modeled based on the modified couple stress(MCS)theory.Although many models have been incorporated into the literature,there is still room for introducing an improved model in this context.In this work,we investigate the thermoelastic vibration of a micro-beam exposed to a varying temperature due to the application of the initial stress employing the MCS theory and generalized thermoelasticity.The MCS theory is used to investigate the material length scale effects.Using the Laplace transform,the temperature,deflection,displacement,flexure moment,and stress field variables of the micro-beam are derived.The effects of the temperature pulse and couple stress on the field distributions of the micro-beam are obtained numerically and graphically introduced.The numerical results indicate that the temperature pulse and couple stress have a significant effect on all field variables.展开更多
Machine learning(ML)has emerged as a powerful tool for predicting polymer properties,including glass transition temperature(Tg),which is a critical factor influencing polymer applications.In this study,a dataset of po...Machine learning(ML)has emerged as a powerful tool for predicting polymer properties,including glass transition temperature(Tg),which is a critical factor influencing polymer applications.In this study,a dataset of polymer structures and their Tg values were created and represented as adjacency matrices based on molecular graph theory.Four key structural descriptors,flexibility,side chain occupancy length,polarity,and hydrogen bonding capacity,were extracted and used as inputs for ML models:Extra Trees(ET),Random Forest(RF),Gaussian Process Regression(GPR),and Gradient Boosting(GB).Among these,ET and GPR achieved the highest predictive performance,with R2 values of 0.97,and mean absolute errors(MAE)of approximately 7–7.5 K.The use of these extracted features significantly improved the prediction accuracy compared to previous studies.Feature importance analysis revealed that flexibility had the strongest influence on Tg,followed by side-chain occupancy length,hydrogen bonding,and polarity.This work demonstrates the potential of data-driven approaches in polymer science,providing a fast and reliable method for Tg prediction that does not require experimental inputs.展开更多
Realizing ferromagnetic semiconductors with high Curie temperature TC is still a challenge in spintronics.Recent experiments have reported two-dimensional(2D)room temperature ferromagnetic metals,such as monolayer Cr_...Realizing ferromagnetic semiconductors with high Curie temperature TC is still a challenge in spintronics.Recent experiments have reported two-dimensional(2D)room temperature ferromagnetic metals,such as monolayer Cr_(3)Te_(6).In this paper,through density functional theory(DFT)calculations,we propose a method to obtain 2D high TC ferromagnetic semiconductors through element replacement in these ferromagnetic metals.We predict that monolayer(Cr_(4/6),Mo_(2/6))_(3)Te_(6),created via element replacement in monolayer Cr_(3)Te_(6),is a room-temperature ferromagnetic semiconductor exhibiting a band gap of 0.34 eV and a TC of 384 K.Our analysis reveals that the metal-to-semiconductor transition stems from the synergistic interplay of Mo-induced lattice distortion,which resolves band overlap,and the electronic contributions of Mo dopants,which further drive the formation of a distinct band gap.The origin of the high TC is traced to strong superexchange coupling between magnetic ions,analyzed via the superexchange model with DFT and Wannier function calculations.Considering the fast developments in fabrication and manipulation of 2D materials,our theoretical results propose an approach to explore high-temperature ferromagnetic semiconductors derived from experimentally obtained 2D high-temperature ferromagnetic metals through element replacement.展开更多
To solve the cryogenic temperature problems faced by all-concrete liquefied natural gas(ACLNG)storage tanks during servicing,a low temperature resistant and high strength concrete(LHC)was designed from the perspective...To solve the cryogenic temperature problems faced by all-concrete liquefied natural gas(ACLNG)storage tanks during servicing,a low temperature resistant and high strength concrete(LHC)was designed from the perspectives of reducing water-binder ratio,removing coarse aggregates,optimizing composite mineral admixture and utilizing steel fibers.The variation laws of compressive and tensile strength,elastic modulus and Poisson’s ratio for C60 concrete and LHC were compared and analyzed under the temperatures from 10 to-165℃through uniaxial compression and tensile tests.The rapid freezing method was adopted to analyze the evolution process of mass and relative dynamic elastic modulus loss rates for C60 and LHC in 0-300 freeze-thaw cycles.The gas permeability test was carried out,and the laws of gas permeability coefficient varied with temperature and cryogenic freeze-thaw cycles were obtained.Then,the grey dynamic model GM(1,1)was used to predict the variation laws of physical and mechanical parameters on the basis of the test data.The test results demonstrate that the compressive strength,elastic modulus and Poisson’s ratio for both C60 and LHC increase significantly from 10 to-165℃,but the specific variation laws are difierent,and there is a phenomenon that some parameters decrease after reaching a critical temperature range for C60.The uniaxial tensile strength increases first and then decreases as temperature decreases,and finally increases slightly at-165℃for both C60 and LHC.The mass and relative dynamic elastic modulus loss rates of LHC are much lower than that of C60 under different freeze-thaw cycles.The gas permeability coefficient of C60 declines gradually with the drop of temperature,and increases gradually with the number of freeze-thaw cycles while the gas permeability coefficient of LHC basically remains stable and is much lower than that of C60.Therefore,such a conclusion can be drawn that LHC has better properties at cryogenic temperature.On the premise of providing consistent functional mode,GM(1,1)can predict the test data with high accuracy,which well reflects the variation laws of relevant parameters.展开更多
Twenty years after the discovery of hightemperature superconductors （HTSs）, the HTS materials now have been well developed. Meanwhile the mechanism of superconductivity is still one of the topical interests in physi...Twenty years after the discovery of hightemperature superconductors （HTSs）, the HTS materials now have been well developed. Meanwhile the mechanism of superconductivity is still one of the topical interests in physics. The achievements made on HTS materials and theories during the last twenty years are reviewed comprehensively in this paper.展开更多
The method of the temperature measurement based on the fluorescence lifetime and fiber transmitting technology is proposed. The certain or uncertain relationship between temperature and optical characteristics of some...The method of the temperature measurement based on the fluorescence lifetime and fiber transmitting technology is proposed. The certain or uncertain relationship between temperature and optical characteristics of some fluorescence material excited by function pulse or square wave pulse, and the temperature relativity of the feature are analyzed. The method based on the wavelet transformation theory is given to acquire temperature signals accurately and to remove the noise.展开更多
In the analysis of functionally graded materials （FGMs）, the uncoupled approach is used broadly, which is based on homogenized material property and ignores the effect Of local micro-structural interaction. The high...In the analysis of functionally graded materials （FGMs）, the uncoupled approach is used broadly, which is based on homogenized material property and ignores the effect Of local micro-structural interaction. The higher-order theory for FGMs （HOTFGM） is a coupled approach that explicitly takes the effect of micro-structural gradation and the local interaction of the spatially variable inclusion phase into account. Based on the HOTFGM, this article presents a quadrilateral element-based method for the calculation of multi-scale temperature field （QTF）. In this method, the discrete cells are quadrilateral including rectangular while the surface-averaged quantities are the primary variables which replace the coefficients employed in the temperature function. In contrast with the HOTFGM, this method improves the efficiency, eliminates the restriction of being rectangular cells and expands the solution scale. The presented results illustrate the efficiency of the QTF and its advantages in analyzing FGMs.展开更多
The NO oxidation processes on CrO_2(110) was investigated by virtue of DFT + U calculation together with microkinetic analysis, aiming to uncover the reaction mechanism and activity-limiting factors for CrO_2 catalyst...The NO oxidation processes on CrO_2(110) was investigated by virtue of DFT + U calculation together with microkinetic analysis, aiming to uncover the reaction mechanism and activity-limiting factors for CrO_2 catalyst. It was found that NO oxidation on CrO_2(110) has to be triggered with the lattice Obri involved(Mars-van Krevelen mechanism) rather than the Langmuir-Hinshelwood path occurring at the Cr_(5 c) sites alone. Specifically, the optimal reaction path was identified. Quantitatively, the microkinetic analysis showed that CrO_2(110) can exhibit a high turnover rate of 0.978 s^(-1) for NO oxidation at room temperature.Such an activity could originate from the bifunctional synergetic catalytic mechanism, in which the Cr_(5c)sites can exclusively adsorb NO and the Obri is very reactive and provides oxidative species. However, it is worth noting that, as the reactive Obri tightly binds NO_2, the nitrate species was found to be difficult removed and constituted the key poisoning species, eventually limiting the overall activity of CrO_2. This work demonstrated the considerable catalytic ability of CrO_2 for NO oxidation at room temperature, and the understanding may facilitate the further design of more active Cr-based catalyst.展开更多
Skewness(S) and kurtosis(K) of temperature in the surface layer over a grassland are investigated under unstable thermal stratifications. We find that both skewness and kurtosis generally obey Monin–Obukhov similarit...Skewness(S) and kurtosis(K) of temperature in the surface layer over a grassland are investigated under unstable thermal stratifications. We find that both skewness and kurtosis generally obey Monin–Obukhov similarity theory and tend to be constant values(1.5 and 5.3, respectively) when the stability parameter z/L <-2. Quantitative formulas of the similarity functions are proposed. The temperature probability density function(PDF) is close to Gaussian in near neutral stratification and non-Gaussian in unstable stratification. The influence of coherent motions on the PDF behavior is analyzed using the quadrant analysis technique. It shows that PDF behaviors are controlled by ejections and sweeps. The results also indicate that the PDF type of the ejections always follows a Gaussian distribution, while the PDF of the sweeps changes with stability.展开更多
A comprehensive and systematic research on the forcible thawing temperature field formed by a single heat transfer pipe with unsteady outer surface temperature was carried out by analytic computation according to the ...A comprehensive and systematic research on the forcible thawing temperature field formed by a single heat transfer pipe with unsteady outer surface temperature was carried out by analytic computation according to the theory of similitude. The distribution law of thawing temperature field, calculation formulas of thawing radius b, heat flux density q and average thawing temperature T were obtained. It theoretically explains that the main influential factors of thawing radius b, heat flux density q and thawing average temperature T are K,f, Lx and co（l）, but Lc affects little. Finally, based on the forcible thawing project of Hulusu air shaft lining, the field data indicate that the analytical formulas of this article are comparatively accurate.展开更多
The nanoparticles suspended in a shear flow are subjected to a shear lift force,which is of great importance for the nanoparticle transport.In previous theoretical analysis on the shear lift,it is usually assumed that...The nanoparticles suspended in a shear flow are subjected to a shear lift force,which is of great importance for the nanoparticle transport.In previous theoretical analysis on the shear lift,it is usually assumed that the particle temperature is equal to the temperature of the surrounding gas media.However,in some particular applications,the particle temperature can significantly differ from the gas temperature.In the present study,the effect of particle temperature on the shear lift of nanoparticles is investigated and the corresponding formulas of shear lift force are derived based on the gas kinetic theory.For extremely small nanoparticles(with radius R<2 nm)or large nanoparticles(R>20 nm),the influence of the particle temperature can be neglected.For the intermediate particle size,the relative error induced by the equal gas–particle temperature can be significant.Our findings can bring an insight into accurate evaluation of the nanoparticle transport properties.展开更多
Understanding the behaviours of ice nucleation in non-isothermal conditions is of great importance for the preparation and retention of supercooled water. Here ice nucleation in supercooled water under temperature gra...Understanding the behaviours of ice nucleation in non-isothermal conditions is of great importance for the preparation and retention of supercooled water. Here ice nucleation in supercooled water under temperature gradients is analyzed thermodynamically based on classical nucleation theory(CNT). Given that the free energy barrier for nucleation is dependent on temperature, different from a uniform temperature usually used in CNT, an assumption of linear temperature distribution in the ice nucleus was made and taken into consideration in analysis. The critical radius of the ice nucleus for nucleation and the corresponding nucleation model in the presence of a temperature gradient were obtained. It is observed that the critical radius is determined not only by the degree of supercooling, the only dependence in CNT, but also by the temperature gradient and even the Young's contact angle. Effects of temperature gradient on the change in free energy, critical radius,nucleation barrier and nucleation rate with different contact angles and degrees of supercooling are illustrated successively.The results show that a temperature gradient will increase the nucleation barrier and decrease the nucleation rate, particularly in the cases of large contact angle and low degree of supercooling. In addition, there is a critical temperature gradient for a given degree of supercooling and contact angle, at the higher of which the nucleation can be suppressed completely.展开更多
In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a me...In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a mean-field and high temperature series expansion （HTSE） combined with Pade approximant calculations. The scaling law of magnetic susceptibility and magnetization is used to determine the critical exponent γ, veff （mean）, ratio of the critical exponents γ/v, and magnetic properties of Ising and XY antiferromagnetic thin-films for different thickness layers n = 2, 3, 4, 5, 6, and bulk （∞）.展开更多
It is highly important to develop ultrastable electrode materials for Li-ion batteries(LIBs),especially in the low temperature.Herein,we report Fe^(3+)-stabilized Ti_(3)C_(2)T_(x) MXene(donated as T/F-4:1)as the anode...It is highly important to develop ultrastable electrode materials for Li-ion batteries(LIBs),especially in the low temperature.Herein,we report Fe^(3+)-stabilized Ti_(3)C_(2)T_(x) MXene(donated as T/F-4:1)as the anode material,which exhibits an ultrastable low-temperature Li-ion storage property(135.2 m A h g^(-1)after300 cycles under the current density of 200 m A g^(-1)at-10℃),compared with the negligible capacity for the pure Ti_(3)C_(2)T_(x) MXene(26 m A h g^(-1)at 200 m A g^(-1)).We characterized as-made T/F samples via the Xray photoelectron spectroscopy(XPS),Fourier transformed infrared(FT-IR)and Raman spectroscopy,and found that the terminated functional groups(-O and-OH)in T/F are Li^(+) storage sites.Fe^(3+)-stabilization makes-O/-OH groups in MXene interlayers become active towards Li^(+),leading to much more active sites and thus an enhanced capacity and well cyclic stability.In contrast,only-O/-OH groups on the top and bottom surfaces of pure Ti_(3)C_(2)T_(x) MXene can be used to adsorb Li^(+),resulting in a low capacity.Transmission electron microscopy(TEM)and XPS data confirm that T/F-4:1 holds the highly stable solid electrolyte interphase(SEI)layer during the cycling at-10℃.Density functional theory(DFT)calculations further uncover that T/F has fast diffusion of Li^(+) and consequent better electrochemical performances than pure Ti_(3)C_(2)T_(x) MXene.It is believed that the new strategy used here will help to fabricate advanced MXene-based electrode materials in the energy storage application.展开更多
In order to simplify the boundary conditions of pavement temperature field,the "Environment-Surface" system which considered the natural environment and pavement surface was established.Based on this system,...In order to simplify the boundary conditions of pavement temperature field,the "Environment-Surface" system which considered the natural environment and pavement surface was established.Based on this system,the partial differential equations of the one-dimensional heat conduction in the pavement were established on the basis of the heat transfer theory.Furthermore,the function forms of the initial and boundary conditions of the equations were created through the field experiments.The general solution of the pavement one-dimensional heat conduction partial differential equations was acquired by using Green's function,and the explicit expression of pavement temperature field under specific constraint conditions was derived.For the purpose of analysis,the pavement temperatures in different seasons were calculated using the explicit expression of pavement temperature field,and the calculation accuracy was analyzed through the comparison between measured and calculated values.Then,the relationship between fitting accuracy and calculation accuracy of pavement temperatures was analyzed.The analysis results show that: the usage of "Environment-Surface" system simplifies the calculation of pavement temperature field; the relative error between calculated and measured values is generally less than 7% and is seldom influenced by seasons; there is a positive correlation between the calculation accuracy and the fitting accuracy of pavement surface temperature; high fitting accuracy would result in less error of pavement temperature prediction.展开更多
To study the temperature sensitivity of the destruction of organic compounds in supercritical water oxidation process （SCWO）, oxidation effects of twelve chemicals in supercritical water were investigated. The SCWO ...To study the temperature sensitivity of the destruction of organic compounds in supercritical water oxidation process （SCWO）, oxidation effects of twelve chemicals in supercritical water were investigated. The SCWO reaction rates of different compounds improved to varying degrees with the increase of temperature, so the highest slope of the temperature-effect curve （/max） was defined as the maximum ratio of removal ratio to working temperature. It is an important index to stand for the temperature sensitivity effect in SCWO. It was proven that the higher imax is, the more significant the effect of temperature on the SCWO effect is. Since the high-temperature area of SCWO equipment is subject to considerable damage from fatigue, the temperature is of great significance in SCWO equipment operation. Generally, most compounds （/max 〉 0.25） can be completely oxidized when the reactor temperature reaches 500~C. However, some compounds （/max 〉 0.25） need a higher temperature for complete oxidation, up to 560~C. To analyze the correlation coefficients between/max and various molecular descriptors, a quantum chemical method was used in this study. The structures of the twelve organic compounds were optimized by the Density Functional Theory B3LYP/6-311G method, as well as their quantum properties. It was shown that six molecular descriptors were negatively correlated to imax while other three descriptors were positively correlated to imax. Among them, dipole moment had the greatest effect on the oxidation thermodynamics of the twelve organic compounds. Once a correlation between molecular descriptors and imax is established, SCWO can be run at an appropriate temperature according to molecular structure.展开更多
The uniformity principle of temperature difference field is very useful in heat exchanger analyses and optimizations.In this paper,we analyze some other heat transfer optimization problems in the thermal management sy...The uniformity principle of temperature difference field is very useful in heat exchanger analyses and optimizations.In this paper,we analyze some other heat transfer optimization problems in the thermal management system of spacecrafts,including the cooling of thermal components,the one-stream series-wound heat exchanger network,the volume-to-point heat conduction problem,and the radiative heat transfer optimization problem,and have found that the uniformity principle of temperature difference field also holds.When the design objectives under the given constraints are achieved,the distributions of the temperature difference fields are uniform.The principle reflects the characteristic of the distribution of potential in the heat transfer optimization problems.It is also shown that the principle is consistent with the entransy theory.Therefore,although the principle is intuitive and phenomenological,the entransy theory can be the physical basis of the principle.展开更多
基金supported by NSFC(Grant No.52202265,52302004,52472010,62434010)the Taishan Scholars Program of Shandong Province(tsqn202306330)+1 种基金Shenzhen Science and Technology Program(JCYJ20230807094009018)Xiaomi Young Talents Program(2023XM06).
文摘Gallium nitride(GaN)single crystal with prominent electron mobility and heat resistance have great potential in the high temperature integrate electric power systems.However,the sluggish charge storage kinetics and inadequate energy densities are bottlenecks to its practical application.Herein,the self-supported GaN/Mn_(3)O_(4) integrated electrode is developed for both energy harvesting and storage under the high temperature environment.The experimental and theoretical calculations results reveal that such integrated structures with Mn-N heterointerface bring abundant active sites and reconstruct low-energy barrier channels for efficient charge transferring,reasonably optimizing the ions adsorption ability and strengthening the structural stability.Consequently,the assembled GaN based supercapacitors deliver the power density of 34.0 mW cm^(-2) with capacitance retention of 81.3%after 10000 cycles at 130℃.This work innovatively correlates the centimeter scale GaN single crystal with ideal theoretical capacity Mn_(3)O_(4) and provides an effective avenue for the follow-up energy storage applications of the wide bandgap semiconductor.
基金Sponsored by National Key Technology Research and Development Program in 11th Five-Year Plan of China (2006BAE03A07)
文摘In order to improve the accuracy of model for terminative temperature in steelmaking, it is necessary to predict and control before decarburization. Thus, an optimization neural network model of terminative temperature in the process of dephosphorization by laying correlative degree weights to all input factors related was used. Then sim- ulation experiment of model newly established is conducted utilizing 210 data from a domestic steel plant. The results show that hit rate arrives at 56.45~~ when error is within plus or minus 5%, and the value is 100% when within ~10%. Comparing to the traditional neural network prediction model, the accuracy almost increases by 6. 839o//oo. Thus, the simulation prediction fits the real perfectly, which accounts for that neural network model for terminative tempera- ture based on grey theory can reflect accurately the practice in dephosphorization. Naturally, this method is effective and nraeticahle.
文摘This paper proposed an improved temperature prediction model for oil-immersed transformer.The influences of the environmental temperature and heat-sinking capability changing with temperature were considered.When calculating the heat dissipation from the transformer tank to surroundings,the average oil temperature was selected as the node value in the thermal circuit.The new thermal models will be validated with the delivery experimental data of three transformers: a 220 kV-300 MV.A unit,a 110 kV40 MV.A unit and a 220 kV-75 MV.A unit.Meanwhile,the results from the proposed model were also compared with two methods recommended in the IEC loading guide.
文摘The bending of the Euler-Bernoulli micro-beam has been extensively modeled based on the modified couple stress(MCS)theory.Although many models have been incorporated into the literature,there is still room for introducing an improved model in this context.In this work,we investigate the thermoelastic vibration of a micro-beam exposed to a varying temperature due to the application of the initial stress employing the MCS theory and generalized thermoelasticity.The MCS theory is used to investigate the material length scale effects.Using the Laplace transform,the temperature,deflection,displacement,flexure moment,and stress field variables of the micro-beam are derived.The effects of the temperature pulse and couple stress on the field distributions of the micro-beam are obtained numerically and graphically introduced.The numerical results indicate that the temperature pulse and couple stress have a significant effect on all field variables.
文摘Machine learning(ML)has emerged as a powerful tool for predicting polymer properties,including glass transition temperature(Tg),which is a critical factor influencing polymer applications.In this study,a dataset of polymer structures and their Tg values were created and represented as adjacency matrices based on molecular graph theory.Four key structural descriptors,flexibility,side chain occupancy length,polarity,and hydrogen bonding capacity,were extracted and used as inputs for ML models:Extra Trees(ET),Random Forest(RF),Gaussian Process Regression(GPR),and Gradient Boosting(GB).Among these,ET and GPR achieved the highest predictive performance,with R2 values of 0.97,and mean absolute errors(MAE)of approximately 7–7.5 K.The use of these extracted features significantly improved the prediction accuracy compared to previous studies.Feature importance analysis revealed that flexibility had the strongest influence on Tg,followed by side-chain occupancy length,hydrogen bonding,and polarity.This work demonstrates the potential of data-driven approaches in polymer science,providing a fast and reliable method for Tg prediction that does not require experimental inputs.
基金supported by the National Key R&D Program of China(Grant No.2022YFA1405100)Chinese Academy of Sciences Project for Young Scientists in Basic Research(Grant No.YSBR-030)+3 种基金the Basic Research Program of the Chinese Academy of Sciences Based on Major Scientific Infrastructures(Grant No.JZHKYPT-2021-08)GS was supported in part by the Innovation Program for Quantum Science and Technology(Grant No.2024ZD03005)the National Natural Science Foundation of China(Grant No.12447101)Chinese Academy of Sciences.
文摘Realizing ferromagnetic semiconductors with high Curie temperature TC is still a challenge in spintronics.Recent experiments have reported two-dimensional(2D)room temperature ferromagnetic metals,such as monolayer Cr_(3)Te_(6).In this paper,through density functional theory(DFT)calculations,we propose a method to obtain 2D high TC ferromagnetic semiconductors through element replacement in these ferromagnetic metals.We predict that monolayer(Cr_(4/6),Mo_(2/6))_(3)Te_(6),created via element replacement in monolayer Cr_(3)Te_(6),is a room-temperature ferromagnetic semiconductor exhibiting a band gap of 0.34 eV and a TC of 384 K.Our analysis reveals that the metal-to-semiconductor transition stems from the synergistic interplay of Mo-induced lattice distortion,which resolves band overlap,and the electronic contributions of Mo dopants,which further drive the formation of a distinct band gap.The origin of the high TC is traced to strong superexchange coupling between magnetic ions,analyzed via the superexchange model with DFT and Wannier function calculations.Considering the fast developments in fabrication and manipulation of 2D materials,our theoretical results propose an approach to explore high-temperature ferromagnetic semiconductors derived from experimentally obtained 2D high-temperature ferromagnetic metals through element replacement.
基金National Key Research and Development Projects of China(No.2022YFB2602605)。
文摘To solve the cryogenic temperature problems faced by all-concrete liquefied natural gas(ACLNG)storage tanks during servicing,a low temperature resistant and high strength concrete(LHC)was designed from the perspectives of reducing water-binder ratio,removing coarse aggregates,optimizing composite mineral admixture and utilizing steel fibers.The variation laws of compressive and tensile strength,elastic modulus and Poisson’s ratio for C60 concrete and LHC were compared and analyzed under the temperatures from 10 to-165℃through uniaxial compression and tensile tests.The rapid freezing method was adopted to analyze the evolution process of mass and relative dynamic elastic modulus loss rates for C60 and LHC in 0-300 freeze-thaw cycles.The gas permeability test was carried out,and the laws of gas permeability coefficient varied with temperature and cryogenic freeze-thaw cycles were obtained.Then,the grey dynamic model GM(1,1)was used to predict the variation laws of physical and mechanical parameters on the basis of the test data.The test results demonstrate that the compressive strength,elastic modulus and Poisson’s ratio for both C60 and LHC increase significantly from 10 to-165℃,but the specific variation laws are difierent,and there is a phenomenon that some parameters decrease after reaching a critical temperature range for C60.The uniaxial tensile strength increases first and then decreases as temperature decreases,and finally increases slightly at-165℃for both C60 and LHC.The mass and relative dynamic elastic modulus loss rates of LHC are much lower than that of C60 under different freeze-thaw cycles.The gas permeability coefficient of C60 declines gradually with the drop of temperature,and increases gradually with the number of freeze-thaw cycles while the gas permeability coefficient of LHC basically remains stable and is much lower than that of C60.Therefore,such a conclusion can be drawn that LHC has better properties at cryogenic temperature.On the premise of providing consistent functional mode,GM(1,1)can predict the test data with high accuracy,which well reflects the variation laws of relevant parameters.
文摘Twenty years after the discovery of hightemperature superconductors （HTSs）, the HTS materials now have been well developed. Meanwhile the mechanism of superconductivity is still one of the topical interests in physics. The achievements made on HTS materials and theories during the last twenty years are reviewed comprehensively in this paper.
文摘The method of the temperature measurement based on the fluorescence lifetime and fiber transmitting technology is proposed. The certain or uncertain relationship between temperature and optical characteristics of some fluorescence material excited by function pulse or square wave pulse, and the temperature relativity of the feature are analyzed. The method based on the wavelet transformation theory is given to acquire temperature signals accurately and to remove the noise.
基金National Natural Science Foundation of China (2009ZB52028,05C52013)Ph.D. Programs Foundation of Ministry of Education of China (20070287039)
文摘In the analysis of functionally graded materials （FGMs）, the uncoupled approach is used broadly, which is based on homogenized material property and ignores the effect Of local micro-structural interaction. The higher-order theory for FGMs （HOTFGM） is a coupled approach that explicitly takes the effect of micro-structural gradation and the local interaction of the spatially variable inclusion phase into account. Based on the HOTFGM, this article presents a quadrilateral element-based method for the calculation of multi-scale temperature field （QTF）. In this method, the discrete cells are quadrilateral including rectangular while the surface-averaged quantities are the primary variables which replace the coefficients employed in the temperature function. In contrast with the HOTFGM, this method improves the efficiency, eliminates the restriction of being rectangular cells and expands the solution scale. The presented results illustrate the efficiency of the QTF and its advantages in analyzing FGMs.
基金supported by the National Natural Science Foundation of China(NSFC,Nos.21333003,21622305)National Ten Thousand Talent Program for Young Top-notch Talents in ChinaThe Shanghai Shuguang Scholar Program(No.17SG30)
文摘The NO oxidation processes on CrO_2(110) was investigated by virtue of DFT + U calculation together with microkinetic analysis, aiming to uncover the reaction mechanism and activity-limiting factors for CrO_2 catalyst. It was found that NO oxidation on CrO_2(110) has to be triggered with the lattice Obri involved(Mars-van Krevelen mechanism) rather than the Langmuir-Hinshelwood path occurring at the Cr_(5 c) sites alone. Specifically, the optimal reaction path was identified. Quantitatively, the microkinetic analysis showed that CrO_2(110) can exhibit a high turnover rate of 0.978 s^(-1) for NO oxidation at room temperature.Such an activity could originate from the bifunctional synergetic catalytic mechanism, in which the Cr_(5c)sites can exclusively adsorb NO and the Obri is very reactive and provides oxidative species. However, it is worth noting that, as the reactive Obri tightly binds NO_2, the nitrate species was found to be difficult removed and constituted the key poisoning species, eventually limiting the overall activity of CrO_2. This work demonstrated the considerable catalytic ability of CrO_2 for NO oxidation at room temperature, and the understanding may facilitate the further design of more active Cr-based catalyst.
基金supported by the National Key Research and Development Program of China (2017YFC0209605)the National Natural Science Foundation of China (Grant Nos. 11472272, 41605010 and 41675012)
文摘Skewness(S) and kurtosis(K) of temperature in the surface layer over a grassland are investigated under unstable thermal stratifications. We find that both skewness and kurtosis generally obey Monin–Obukhov similarity theory and tend to be constant values(1.5 and 5.3, respectively) when the stability parameter z/L <-2. Quantitative formulas of the similarity functions are proposed. The temperature probability density function(PDF) is close to Gaussian in near neutral stratification and non-Gaussian in unstable stratification. The influence of coherent motions on the PDF behavior is analyzed using the quadrant analysis technique. It shows that PDF behaviors are controlled by ejections and sweeps. The results also indicate that the PDF type of the ejections always follows a Gaussian distribution, while the PDF of the sweeps changes with stability.
基金Supported by the Natural Science Foundation of China （40801032）
文摘A comprehensive and systematic research on the forcible thawing temperature field formed by a single heat transfer pipe with unsteady outer surface temperature was carried out by analytic computation according to the theory of similitude. The distribution law of thawing temperature field, calculation formulas of thawing radius b, heat flux density q and average thawing temperature T were obtained. It theoretically explains that the main influential factors of thawing radius b, heat flux density q and thawing average temperature T are K,f, Lx and co（l）, but Lc affects little. Finally, based on the forcible thawing project of Hulusu air shaft lining, the field data indicate that the analytical formulas of this article are comparatively accurate.
基金the National Natural Science Foundation of China(Grant No.51776007)Beijing Nova Program of Science and Technology(Grant No.Z191100001119033)the Youth Talent Support Program of Beijing Municipal Education Committee(Grant No.CIT&TCD201904015)。
文摘The nanoparticles suspended in a shear flow are subjected to a shear lift force,which is of great importance for the nanoparticle transport.In previous theoretical analysis on the shear lift,it is usually assumed that the particle temperature is equal to the temperature of the surrounding gas media.However,in some particular applications,the particle temperature can significantly differ from the gas temperature.In the present study,the effect of particle temperature on the shear lift of nanoparticles is investigated and the corresponding formulas of shear lift force are derived based on the gas kinetic theory.For extremely small nanoparticles(with radius R<2 nm)or large nanoparticles(R>20 nm),the influence of the particle temperature can be neglected.For the intermediate particle size,the relative error induced by the equal gas–particle temperature can be significant.Our findings can bring an insight into accurate evaluation of the nanoparticle transport properties.
文摘Understanding the behaviours of ice nucleation in non-isothermal conditions is of great importance for the preparation and retention of supercooled water. Here ice nucleation in supercooled water under temperature gradients is analyzed thermodynamically based on classical nucleation theory(CNT). Given that the free energy barrier for nucleation is dependent on temperature, different from a uniform temperature usually used in CNT, an assumption of linear temperature distribution in the ice nucleus was made and taken into consideration in analysis. The critical radius of the ice nucleus for nucleation and the corresponding nucleation model in the presence of a temperature gradient were obtained. It is observed that the critical radius is determined not only by the degree of supercooling, the only dependence in CNT, but also by the temperature gradient and even the Young's contact angle. Effects of temperature gradient on the change in free energy, critical radius,nucleation barrier and nucleation rate with different contact angles and degrees of supercooling are illustrated successively.The results show that a temperature gradient will increase the nucleation barrier and decrease the nucleation rate, particularly in the cases of large contact angle and low degree of supercooling. In addition, there is a critical temperature gradient for a given degree of supercooling and contact angle, at the higher of which the nucleation can be suppressed completely.
文摘In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a mean-field and high temperature series expansion （HTSE） combined with Pade approximant calculations. The scaling law of magnetic susceptibility and magnetization is used to determine the critical exponent γ, veff （mean）, ratio of the critical exponents γ/v, and magnetic properties of Ising and XY antiferromagnetic thin-films for different thickness layers n = 2, 3, 4, 5, 6, and bulk （∞）.
基金supported financially by the Fundamental Research Funds for the Central Universities(Nos.2019RC021,2018JBZ107,2019RC035)the National Natural Science Foundation of China(Nos.51971056,91961125,51802013,21905019)+3 种基金the Key Program for International S&T Cooperation Projects of China from the Ministry of Science and Technology of China(No.2018YFE0124600)the Chemistry and Chemical Engineering Guangdong Laboratory(Nos.1932004 and 1911021)the financial support from Natural Science Foundation of Liaoning Province(No.20180510003)support from the“Excellent One Hundred”Project of Beijing Jiaotong University。
文摘It is highly important to develop ultrastable electrode materials for Li-ion batteries(LIBs),especially in the low temperature.Herein,we report Fe^(3+)-stabilized Ti_(3)C_(2)T_(x) MXene(donated as T/F-4:1)as the anode material,which exhibits an ultrastable low-temperature Li-ion storage property(135.2 m A h g^(-1)after300 cycles under the current density of 200 m A g^(-1)at-10℃),compared with the negligible capacity for the pure Ti_(3)C_(2)T_(x) MXene(26 m A h g^(-1)at 200 m A g^(-1)).We characterized as-made T/F samples via the Xray photoelectron spectroscopy(XPS),Fourier transformed infrared(FT-IR)and Raman spectroscopy,and found that the terminated functional groups(-O and-OH)in T/F are Li^(+) storage sites.Fe^(3+)-stabilization makes-O/-OH groups in MXene interlayers become active towards Li^(+),leading to much more active sites and thus an enhanced capacity and well cyclic stability.In contrast,only-O/-OH groups on the top and bottom surfaces of pure Ti_(3)C_(2)T_(x) MXene can be used to adsorb Li^(+),resulting in a low capacity.Transmission electron microscopy(TEM)and XPS data confirm that T/F-4:1 holds the highly stable solid electrolyte interphase(SEI)layer during the cycling at-10℃.Density functional theory(DFT)calculations further uncover that T/F has fast diffusion of Li^(+) and consequent better electrochemical performances than pure Ti_(3)C_(2)T_(x) MXene.It is believed that the new strategy used here will help to fabricate advanced MXene-based electrode materials in the energy storage application.
基金Projects(2012zzts019,2012QNZT048)supported by the Fundamental Research Funds for the Central Universities of Central South University,ChinaProject(201306370121)supported by the State Scholarship Fund of China+3 种基金Project(JT20090898002)supported by Traffic Technology Fund of Hainan Province,ChinaProject(2012M521563)supported by the China Postdoctoral Science FoundationProject(51248006)supported by The National Natural Science Foundation of ChinaProject(511114)supported by the Natural Science Foundation of Hainan Province,China
文摘In order to simplify the boundary conditions of pavement temperature field,the "Environment-Surface" system which considered the natural environment and pavement surface was established.Based on this system,the partial differential equations of the one-dimensional heat conduction in the pavement were established on the basis of the heat transfer theory.Furthermore,the function forms of the initial and boundary conditions of the equations were created through the field experiments.The general solution of the pavement one-dimensional heat conduction partial differential equations was acquired by using Green's function,and the explicit expression of pavement temperature field under specific constraint conditions was derived.For the purpose of analysis,the pavement temperatures in different seasons were calculated using the explicit expression of pavement temperature field,and the calculation accuracy was analyzed through the comparison between measured and calculated values.Then,the relationship between fitting accuracy and calculation accuracy of pavement temperatures was analyzed.The analysis results show that: the usage of "Environment-Surface" system simplifies the calculation of pavement temperature field; the relative error between calculated and measured values is generally less than 7% and is seldom influenced by seasons; there is a positive correlation between the calculation accuracy and the fitting accuracy of pavement surface temperature; high fitting accuracy would result in less error of pavement temperature prediction.
基金supported by the National Natural Science Foundation of China(No.21177083,20937003)the Program for New Century Excellent Talents in University
文摘To study the temperature sensitivity of the destruction of organic compounds in supercritical water oxidation process （SCWO）, oxidation effects of twelve chemicals in supercritical water were investigated. The SCWO reaction rates of different compounds improved to varying degrees with the increase of temperature, so the highest slope of the temperature-effect curve （/max） was defined as the maximum ratio of removal ratio to working temperature. It is an important index to stand for the temperature sensitivity effect in SCWO. It was proven that the higher imax is, the more significant the effect of temperature on the SCWO effect is. Since the high-temperature area of SCWO equipment is subject to considerable damage from fatigue, the temperature is of great significance in SCWO equipment operation. Generally, most compounds （/max 〉 0.25） can be completely oxidized when the reactor temperature reaches 500~C. However, some compounds （/max 〉 0.25） need a higher temperature for complete oxidation, up to 560~C. To analyze the correlation coefficients between/max and various molecular descriptors, a quantum chemical method was used in this study. The structures of the twelve organic compounds were optimized by the Density Functional Theory B3LYP/6-311G method, as well as their quantum properties. It was shown that six molecular descriptors were negatively correlated to imax while other three descriptors were positively correlated to imax. Among them, dipole moment had the greatest effect on the oxidation thermodynamics of the twelve organic compounds. Once a correlation between molecular descriptors and imax is established, SCWO can be run at an appropriate temperature according to molecular structure.
基金Project supported by the Science Fund for Creative Research Groups of National Natural Science Foundation of China(Grant No.51621062)
文摘The uniformity principle of temperature difference field is very useful in heat exchanger analyses and optimizations.In this paper,we analyze some other heat transfer optimization problems in the thermal management system of spacecrafts,including the cooling of thermal components,the one-stream series-wound heat exchanger network,the volume-to-point heat conduction problem,and the radiative heat transfer optimization problem,and have found that the uniformity principle of temperature difference field also holds.When the design objectives under the given constraints are achieved,the distributions of the temperature difference fields are uniform.The principle reflects the characteristic of the distribution of potential in the heat transfer optimization problems.It is also shown that the principle is consistent with the entransy theory.Therefore,although the principle is intuitive and phenomenological,the entransy theory can be the physical basis of the principle.
