The thermo-dynamics of reactions between carbonatite and sodium silicate solution at ordinary temperature （25℃） were investigated. The calculated results indicate that at ordinary temperature, the reactions between...The thermo-dynamics of reactions between carbonatite and sodium silicate solution at ordinary temperature （25℃） were investigated. The calculated results indicate that at ordinary temperature, the reactions between dolomite, calcite, Ca2＋ and Mg2＋ in carbonatite and H4SiO4, tl3SiO4- and H2SiO42- in sodium silicate solution to form the cementitious products of hydrated calcium silicate or hydrated magnesium silicate all possibly happen; among these reactions, the reactions to form gyrolite （2CaO.3SiO2.2.5H2O） and serpentine （3MgO.2SiO2-2H20） are the most possible to occur. Further, the dissociation degree of dolomite and calcite and the activity of H3SiO4 , H2SiO42- and H4SiO4 ions are the key factors to influence the reactions.展开更多
The deep layer has become an important replacement field for oil and gas exploration,but the formation mechanism of effective reservoirs is unknown,and the distribution of dessert reservoirs is difficult to predict,wh...The deep layer has become an important replacement field for oil and gas exploration,but the formation mechanism of effective reservoirs is unknown,and the distribution of dessert reservoirs is difficult to predict,which seriously affects the discovery of deep resources.In this paper,the reservoir of the first and second members of the Shahejie Formation in the Caofeidian 6-4S area of the Bozhong Depression is taken as an example.Through the comprehensive means such as well-seismic calibration,denudation recovery,source-sink quantitative coupling,basin simulation,microscopic observation,X-ray diffraction,inclusion and thermodynamic analysis,the reservoir formation mechanism of dissolution pores and the favorable area distribution of thermodynamic prediction of dissolution reaction in the study area are carried out.The results show that the dissolution pores are the dominant type,accounting for more than 80%of the total pores.The dissolution reaction between soluble minerals such as feldspar accumulated in the near source and acidic fluids such as organic acids formed in the adjacent strata is the main mechanism for the development of dissolution pores.The organic matter in the adjacent strata is controlled by temperature and pressure during the burial evolution process to form organic acids,and migrates to the adjacent reservoirs for selective dissolution under the action of pressure and other driving forces.The characteristics of thermodynamic parameters(ΔG,which can determine whether feldspar is dissolved)and kinetic parameters(R,indicating the degree of feldspar dissolution)of feldspar dissolution reaction show that the thermodynamic parameters of feldspar dissolution are positively correlated with temperature,and the kinetic parameters are correlated with the concentration of organic acid discharge.The results of thermodynamic and kinetic parameters are coupled with provenance-sedimentary facies-diagenetic facies,and it is predicted that the plane area of TypeⅠfavorable area is 50 km^(2),and the plane area of TypeⅡfavorable area is 62.4 km2.This method provides theoretical reference and method guidance for the prediction of favorable reservoir distribution of deep clastic rocks,and has a good application prospect.展开更多
The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory （DFT）. The generalized gradient approximation （GG...The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory （DFT）. The generalized gradient approximation （GGA） with the Perdew-Burke Ernzerhof （PBE） method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a0, bulk modulus B0, and the pressure derivative of bulk modulus B~ of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data. The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model, in which the phononic effect is considered, the relations of （V - Vo）/Vo to the temperature and the pressure, and the relations of the heat capacity Cv and the thermal expansion coefficient α to temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K. At low temperature, Cv is proportional to T3 and tends to the Dulong Petit limit at higher temperature. We predict that the thermal expansion coefficient α of NbN is about 4.20 × 10-6/K at 300 K and 0 GPa.展开更多
We first propose fundamental solutions of wave propagation in dispersive chain subject to a localized initial perturbation in the displacement. Analytical solutions are obtained for both second order nonlinear dispers...We first propose fundamental solutions of wave propagation in dispersive chain subject to a localized initial perturbation in the displacement. Analytical solutions are obtained for both second order nonlinear dispersive chain and homogenous harmonic chain using stationary phase approximation. Solution is also compared with numerical results from molecular dynamics （MD） simulations. Locally dominant phonon modes （k-space） are introduced based on these solutions. These locally defined spatially and temporally varying phonon modes k（x, t） are critical to the concept of the local thermodynamic equilibrium （LTE）. Wave propagation accompanying with the nonequilibrium dynamics leads to the excitation of these locally defined phonon modes. It is found that the system energy is gradually redistributed among these excited phonons modes （k-space）. This redistribution process is only possible with nonlinear dispersion and requires a finite amount of time to achieve a steady state distribution. This time scale is dependent on the spatial distribution （or frequency content） of the initial perturbation and the dispersion relation. Sharper and more concentrated perturbation leads to a faster energy redistribution and dissipation. This energy redistribution generates localized phonons with various frequencies that can be important for phonon-phonon interaction and energy dissipation in nonlinear systems. Depending on the initial perturbation and temperature, the time scale associated with this energy distribution can be critical for energy dissipation compared to the Umklapp scattering process. Ballistic type of heat transport along the harmonic chain reveals that at any given position, the lowest mode （k = O） is excited first and gradually expanding to the highest mode （km^（x,t））, where km^（x,t） can only asymptotically approach the maximum mode kB of the first Brillouin zone （kmax（x,t） --~ kB）. NO energy distributed into modes with k_max（x,t） 〈 k 〈 k^B demonstrates that the local thermodynamic equilibrium cannot be established in harmonic chain. Energy is shown to be uniformly distributed in all available phonon modes k ≤ _max（x, t） at any position with heat transfer along the harmonic chain. The energy flux along the chain is shown to be a constant with time and proportional to the sound speed （ballistic transport）. Comparison with the Fourier＇s law leads to a time-dependent thermal conductivity that diverges with time.展开更多
Thermoelectric effect is the most efficient way to convert electric energy directly from the temperature gradient. Thermoelectric effect-based power generation, cooling and heating devices are solid-stated, environmen...Thermoelectric effect is the most efficient way to convert electric energy directly from the temperature gradient. Thermoelectric effect-based power generation, cooling and heating devices are solid-stated, environmentally friendly, reliable, long-lived, easily maintainable, and easy to achieve miniaturization and integration. So they have unparalleled advantages in the aerospace, vehicle industry, waste heat recovery, electronic cooling, etc. This paper reviews the progress in thermodynamic analyses and optimizations for single- and multiple-element, single- and multiple-stage, and combined thermoelectric generators, thermoelectric refrigerators and thermoelectric heat pumps, especially in the aspects of non-equilibrium thermodynamics and finite time thermodynamics. It also discusses the developing trends of thermoelectric devices, such as the heat sources of thermoelectric generators, multi-stage thermoelectric devices, combined thermoelectric devices, and heat transfer enhancement of thermoelectric devices.展开更多
The total entropy generation rate,internal exergy loss and exergy efficiency of the membrane reactor of methanol synthesis via carbon dioxide hydrogenation are compared,and the results show that the total entropy gene...The total entropy generation rate,internal exergy loss and exergy efficiency of the membrane reactor of methanol synthesis via carbon dioxide hydrogenation are compared,and the results show that the total entropy generation rate minimization is equivalent to the internal exergy loss minimization and the exergy efficiency maximization under the fixed inlet exergy.Therefore,this paper optimizes the membrane reactor with total entropy generation rate minimization as an optimization objective under a fixed methanol production rate.The optimal temperatures curves of exterior walls for three optimal membrane reactors with different boundary conditions are obtained by using optimal control theory and nonlinear programming.The influences of other geometric and operating parameters on optimization results of optimal membrane reactors are analyzed.The results indicate that when inlet temperatures of the reaction mixture and mixture in the permeable tube are unfixed,the optimizing curve of exterior wall temperature makes the total entropy generation rate of membrane reactor reduce by 12.39%compared with the total entropy generation rate of a reference membrane reactor with a linear exterior wall temperature.Decreasing the inlet molar flow rate of sweep gas and gas hourly space velocity and increasing inlet pressure of reaction mixture,the inlet pressure of mixture in the permeable tube and heat transfer coefficients are favorable for decreasing the total entropy generation rate in the membrane reactor.As the porosity of catalyst bed and reactor length increases,the minimum total entropy generation rate decreases first and then increases.From the perspective of engineering application,this paper establishes two membrane reactors(membrane reactor heated by three-stage furnaces of the same length and membrane reactor heated by threestage furnaces of different lengths),respectively.The minimum total entropy generation rates of the two reactors are reduced by11.67%and 11.79%compared with the total entropy generation rate in the reference membrane reactor,respectively.The obtained results are beneficial to the optimal design of energy-efficient membrane reactors.展开更多
AlN powders were prepared by in-situ synthesis technique. It is a reaction of binary molten Al-Mg alloys with highly pure nitrogen. It was confirmed through thermodynamics calculation that Mg element in Al-Mg alloys c...AlN powders were prepared by in-situ synthesis technique. It is a reaction of binary molten Al-Mg alloys with highly pure nitrogen. It was confirmed through thermodynamics calculation that Mg element in Al-Mg alloys can decrease oxygen content in the reacting system. Thus, nitridation reaction can be performed to form AlN. Moreover, an analysis of kinetics shows that the nitridation reaction of Al-Mg alloys can be accelerated and transferred rapidly with the increment of Mg content.展开更多
基金Funded by the National Natural Science Foundation of China(No.51402057)
文摘The thermo-dynamics of reactions between carbonatite and sodium silicate solution at ordinary temperature （25℃） were investigated. The calculated results indicate that at ordinary temperature, the reactions between dolomite, calcite, Ca2＋ and Mg2＋ in carbonatite and H4SiO4, tl3SiO4- and H2SiO42- in sodium silicate solution to form the cementitious products of hydrated calcium silicate or hydrated magnesium silicate all possibly happen; among these reactions, the reactions to form gyrolite （2CaO.3SiO2.2.5H2O） and serpentine （3MgO.2SiO2-2H20） are the most possible to occur. Further, the dissociation degree of dolomite and calcite and the activity of H3SiO4 , H2SiO42- and H4SiO4 ions are the key factors to influence the reactions.
基金The National Natural Science Foundation of China under contract Nos U24B2016 and 42202157the National Basic Research Program of China under contract No. KJGG2022-0101+1 种基金the Key Laboratory of Tectonics and Petroleum Resources under contract No. TPR-2023-04CNOOC Technology Project under contract No. KJZH-2023-2105
文摘The deep layer has become an important replacement field for oil and gas exploration,but the formation mechanism of effective reservoirs is unknown,and the distribution of dessert reservoirs is difficult to predict,which seriously affects the discovery of deep resources.In this paper,the reservoir of the first and second members of the Shahejie Formation in the Caofeidian 6-4S area of the Bozhong Depression is taken as an example.Through the comprehensive means such as well-seismic calibration,denudation recovery,source-sink quantitative coupling,basin simulation,microscopic observation,X-ray diffraction,inclusion and thermodynamic analysis,the reservoir formation mechanism of dissolution pores and the favorable area distribution of thermodynamic prediction of dissolution reaction in the study area are carried out.The results show that the dissolution pores are the dominant type,accounting for more than 80%of the total pores.The dissolution reaction between soluble minerals such as feldspar accumulated in the near source and acidic fluids such as organic acids formed in the adjacent strata is the main mechanism for the development of dissolution pores.The organic matter in the adjacent strata is controlled by temperature and pressure during the burial evolution process to form organic acids,and migrates to the adjacent reservoirs for selective dissolution under the action of pressure and other driving forces.The characteristics of thermodynamic parameters(ΔG,which can determine whether feldspar is dissolved)and kinetic parameters(R,indicating the degree of feldspar dissolution)of feldspar dissolution reaction show that the thermodynamic parameters of feldspar dissolution are positively correlated with temperature,and the kinetic parameters are correlated with the concentration of organic acid discharge.The results of thermodynamic and kinetic parameters are coupled with provenance-sedimentary facies-diagenetic facies,and it is predicted that the plane area of TypeⅠfavorable area is 50 km^(2),and the plane area of TypeⅡfavorable area is 62.4 km2.This method provides theoretical reference and method guidance for the prediction of favorable reservoir distribution of deep clastic rocks,and has a good application prospect.
基金Project supported by the National Natural Science Foundation of China(Grant No.11176020)
文摘The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory （DFT）. The generalized gradient approximation （GGA） with the Perdew-Burke Ernzerhof （PBE） method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a0, bulk modulus B0, and the pressure derivative of bulk modulus B~ of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data. The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model, in which the phononic effect is considered, the relations of （V - Vo）/Vo to the temperature and the pressure, and the relations of the heat capacity Cv and the thermal expansion coefficient α to temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K. At low temperature, Cv is proportional to T3 and tends to the Dulong Petit limit at higher temperature. We predict that the thermal expansion coefficient α of NbN is about 4.20 × 10-6/K at 300 K and 0 GPa.
文摘We first propose fundamental solutions of wave propagation in dispersive chain subject to a localized initial perturbation in the displacement. Analytical solutions are obtained for both second order nonlinear dispersive chain and homogenous harmonic chain using stationary phase approximation. Solution is also compared with numerical results from molecular dynamics （MD） simulations. Locally dominant phonon modes （k-space） are introduced based on these solutions. These locally defined spatially and temporally varying phonon modes k（x, t） are critical to the concept of the local thermodynamic equilibrium （LTE）. Wave propagation accompanying with the nonequilibrium dynamics leads to the excitation of these locally defined phonon modes. It is found that the system energy is gradually redistributed among these excited phonons modes （k-space）. This redistribution process is only possible with nonlinear dispersion and requires a finite amount of time to achieve a steady state distribution. This time scale is dependent on the spatial distribution （or frequency content） of the initial perturbation and the dispersion relation. Sharper and more concentrated perturbation leads to a faster energy redistribution and dissipation. This energy redistribution generates localized phonons with various frequencies that can be important for phonon-phonon interaction and energy dissipation in nonlinear systems. Depending on the initial perturbation and temperature, the time scale associated with this energy distribution can be critical for energy dissipation compared to the Umklapp scattering process. Ballistic type of heat transport along the harmonic chain reveals that at any given position, the lowest mode （k = O） is excited first and gradually expanding to the highest mode （km^（x,t））, where km^（x,t） can only asymptotically approach the maximum mode kB of the first Brillouin zone （kmax（x,t） --~ kB）. NO energy distributed into modes with k_max（x,t） 〈 k 〈 k^B demonstrates that the local thermodynamic equilibrium cannot be established in harmonic chain. Energy is shown to be uniformly distributed in all available phonon modes k ≤ _max（x, t） at any position with heat transfer along the harmonic chain. The energy flux along the chain is shown to be a constant with time and proportional to the sound speed （ballistic transport）. Comparison with the Fourier＇s law leads to a time-dependent thermal conductivity that diverges with time.
基金supported by the National Natural Science Foundation of China(Grant Nos.11305266&51576207)the National Basic Research Program of China("973"Project)(Grant No.2012CB720405)
文摘Thermoelectric effect is the most efficient way to convert electric energy directly from the temperature gradient. Thermoelectric effect-based power generation, cooling and heating devices are solid-stated, environmentally friendly, reliable, long-lived, easily maintainable, and easy to achieve miniaturization and integration. So they have unparalleled advantages in the aerospace, vehicle industry, waste heat recovery, electronic cooling, etc. This paper reviews the progress in thermodynamic analyses and optimizations for single- and multiple-element, single- and multiple-stage, and combined thermoelectric generators, thermoelectric refrigerators and thermoelectric heat pumps, especially in the aspects of non-equilibrium thermodynamics and finite time thermodynamics. It also discusses the developing trends of thermoelectric devices, such as the heat sources of thermoelectric generators, multi-stage thermoelectric devices, combined thermoelectric devices, and heat transfer enhancement of thermoelectric devices.
基金supported by the National Natural Science Foundation of China(Grant Nos.51976235 and 51606218)the Hubei Province Natural Science Foundation of China(Grant No.2018CFB708)。
文摘The total entropy generation rate,internal exergy loss and exergy efficiency of the membrane reactor of methanol synthesis via carbon dioxide hydrogenation are compared,and the results show that the total entropy generation rate minimization is equivalent to the internal exergy loss minimization and the exergy efficiency maximization under the fixed inlet exergy.Therefore,this paper optimizes the membrane reactor with total entropy generation rate minimization as an optimization objective under a fixed methanol production rate.The optimal temperatures curves of exterior walls for three optimal membrane reactors with different boundary conditions are obtained by using optimal control theory and nonlinear programming.The influences of other geometric and operating parameters on optimization results of optimal membrane reactors are analyzed.The results indicate that when inlet temperatures of the reaction mixture and mixture in the permeable tube are unfixed,the optimizing curve of exterior wall temperature makes the total entropy generation rate of membrane reactor reduce by 12.39%compared with the total entropy generation rate of a reference membrane reactor with a linear exterior wall temperature.Decreasing the inlet molar flow rate of sweep gas and gas hourly space velocity and increasing inlet pressure of reaction mixture,the inlet pressure of mixture in the permeable tube and heat transfer coefficients are favorable for decreasing the total entropy generation rate in the membrane reactor.As the porosity of catalyst bed and reactor length increases,the minimum total entropy generation rate decreases first and then increases.From the perspective of engineering application,this paper establishes two membrane reactors(membrane reactor heated by three-stage furnaces of the same length and membrane reactor heated by threestage furnaces of different lengths),respectively.The minimum total entropy generation rates of the two reactors are reduced by11.67%and 11.79%compared with the total entropy generation rate in the reference membrane reactor,respectively.The obtained results are beneficial to the optimal design of energy-efficient membrane reactors.
基金This work was supported by the National Natural Science Foundation of China (Grant No. 59802001).
文摘AlN powders were prepared by in-situ synthesis technique. It is a reaction of binary molten Al-Mg alloys with highly pure nitrogen. It was confirmed through thermodynamics calculation that Mg element in Al-Mg alloys can decrease oxygen content in the reacting system. Thus, nitridation reaction can be performed to form AlN. Moreover, an analysis of kinetics shows that the nitridation reaction of Al-Mg alloys can be accelerated and transferred rapidly with the increment of Mg content.
