We compute the thermodynamic and the kinetic properties for the reaction: HCOCN→HCH+CO using the statistical theory and the transition-state theory.The equi- librium constants and the rate coefficients of this reacti...We compute the thermodynamic and the kinetic properties for the reaction: HCOCN→HCH+CO using the statistical theory and the transition-state theory.The equi- librium constants and the rate coefficients of this reaction are also reported here,and the half lives of formyl cyanide at different temperatures are first estimated in this work.展开更多
Based on the quantum chemical study of the silylidyne insertion reaction with NH3 or PH3, the general statistical thermodynamics and Eyring transition state theory with Wigner correction are used to compute the change...Based on the quantum chemical study of the silylidyne insertion reaction with NH3 or PH3, the general statistical thermodynamics and Eyring transition state theory with Wigner correction are used to compute the changes of thermodynamic functions, equilibrium constants, A factors and rate constants of the two reactions in the temperature range 200-2000K. The results show that both of these reactions are thermodynamically dominant at low temperatures and kinetically favored at higher temperatures. The comparison between these two reactions shows that the SiH reaction with NH3 is more exothermic than SiH with PH3, while the rate constant of SiH reaction with NH3 is lower than that of SiH with PH3 at the same temperature.展开更多
Ti additions in Cu–Cr–Zr alloys are useful for achieving high mechanical properties.In this work,the influence of Ti contents(0.25 wt%,0.6 wt%,and 1.02 wt%)on the microstructure,mechanical,and electrical properties ...Ti additions in Cu–Cr–Zr alloys are useful for achieving high mechanical properties.In this work,the influence of Ti contents(0.25 wt%,0.6 wt%,and 1.02 wt%)on the microstructure,mechanical,and electrical properties of Cu–Cr–Zr alloys has been investigated experimentally,along with thermodynamic and kinetic calculations.The electrical conductivity decreased but the hardness/strength increased with increasing Ti content.The lower electrical conductivity is due to increased electron scattering through the solution of more Ti atoms in the Cu matrix.As for the higher hardness/strength,it is mainly owing to higher dislocation density and finer FCC-Cr precipitates.Furthermore,a model considering the size distributions of precipitates is adopted to calculate precipitation strengthening quantitatively.The calculated yield strengths are consistent with the experimental ones for the alloys.The thermodynamic and kinetic calculations reveal that increasing Ti content can facilitate the nucleation of FCC-Cr but enhance its activation energy,hence hindering the growth process.The present work study can provide an effective strategy for producing copper alloys with expected performance.展开更多
Chemically modified clay(CMC) was used as an adsorbent for the removal of Astrazon Golden Yellow 7GL(AGY-7GL), which is a basic dye from wastewater. For this purpose, the chemically modified clay was first characteriz...Chemically modified clay(CMC) was used as an adsorbent for the removal of Astrazon Golden Yellow 7GL(AGY-7GL), which is a basic dye from wastewater. For this purpose, the chemically modified clay was first characterized by determining zero point of charge(p Hzpc), and using BET, SEM and FTIR. Then effects of operational parameters on adsorption of AGY-7GL were studied in a batch system. The effect of various parameters such as contact time(0-180 min), pH(2-8), temperature(293-323 K), CMC concentration(0.075-0.5 mg/L) and initial AGY-7GL concentration(75-250 mg/L) were investigated on the adsorption efficiency and capacity adsorption of CMC for the removal of AGY-7GL. Thermodynamic and kinetic parameters were calculated from the results of the adsorption experiment. The evaluation of kinetic models shows that this data best fits the pseudo-second-order model. It is determined that the adsorption equilibrium data works very well with the nonlinear Freundlich isotherm model. Thermodynamic parameters such as ?H^0(19.0 k J/mol), ?G^0(-28.8 k J/mol) and ?S^0(0.148 k J/mol) were also determined. According to the experimental results, it is concluded that CMC could be used as an alternative low cost potential adsorbent for the removal of AGY-7GL from wastewater.展开更多
文摘We compute the thermodynamic and the kinetic properties for the reaction: HCOCN→HCH+CO using the statistical theory and the transition-state theory.The equi- librium constants and the rate coefficients of this reaction are also reported here,and the half lives of formyl cyanide at different temperatures are first estimated in this work.
文摘Based on the quantum chemical study of the silylidyne insertion reaction with NH3 or PH3, the general statistical thermodynamics and Eyring transition state theory with Wigner correction are used to compute the changes of thermodynamic functions, equilibrium constants, A factors and rate constants of the two reactions in the temperature range 200-2000K. The results show that both of these reactions are thermodynamically dominant at low temperatures and kinetically favored at higher temperatures. The comparison between these two reactions shows that the SiH reaction with NH3 is more exothermic than SiH with PH3, while the rate constant of SiH reaction with NH3 is lower than that of SiH with PH3 at the same temperature.
基金the young scholars of the National Natural Science Foundation of China(Grant No.5210011609)the National Natural Science Foundation of Hunan Province(Grant No.2021JJ40749)+1 种基金Chenying Shi would like to express the support by China Scholarship Council(No.202006370260)Biaobiao Yang would like to express the support by China Scholarship Council(No.202106370122).
文摘Ti additions in Cu–Cr–Zr alloys are useful for achieving high mechanical properties.In this work,the influence of Ti contents(0.25 wt%,0.6 wt%,and 1.02 wt%)on the microstructure,mechanical,and electrical properties of Cu–Cr–Zr alloys has been investigated experimentally,along with thermodynamic and kinetic calculations.The electrical conductivity decreased but the hardness/strength increased with increasing Ti content.The lower electrical conductivity is due to increased electron scattering through the solution of more Ti atoms in the Cu matrix.As for the higher hardness/strength,it is mainly owing to higher dislocation density and finer FCC-Cr precipitates.Furthermore,a model considering the size distributions of precipitates is adopted to calculate precipitation strengthening quantitatively.The calculated yield strengths are consistent with the experimental ones for the alloys.The thermodynamic and kinetic calculations reveal that increasing Ti content can facilitate the nucleation of FCC-Cr but enhance its activation energy,hence hindering the growth process.The present work study can provide an effective strategy for producing copper alloys with expected performance.
文摘Chemically modified clay(CMC) was used as an adsorbent for the removal of Astrazon Golden Yellow 7GL(AGY-7GL), which is a basic dye from wastewater. For this purpose, the chemically modified clay was first characterized by determining zero point of charge(p Hzpc), and using BET, SEM and FTIR. Then effects of operational parameters on adsorption of AGY-7GL were studied in a batch system. The effect of various parameters such as contact time(0-180 min), pH(2-8), temperature(293-323 K), CMC concentration(0.075-0.5 mg/L) and initial AGY-7GL concentration(75-250 mg/L) were investigated on the adsorption efficiency and capacity adsorption of CMC for the removal of AGY-7GL. Thermodynamic and kinetic parameters were calculated from the results of the adsorption experiment. The evaluation of kinetic models shows that this data best fits the pseudo-second-order model. It is determined that the adsorption equilibrium data works very well with the nonlinear Freundlich isotherm model. Thermodynamic parameters such as ?H^0(19.0 k J/mol), ?G^0(-28.8 k J/mol) and ?S^0(0.148 k J/mol) were also determined. According to the experimental results, it is concluded that CMC could be used as an alternative low cost potential adsorbent for the removal of AGY-7GL from wastewater.
