Recent studies have revealed the extraordinary performance of zirconium oxide in propane dehydrogenation,which is attributed to the excellent reactivity of the coordinatively unsaturated zirconium sites(Zr_(cus))aroun...Recent studies have revealed the extraordinary performance of zirconium oxide in propane dehydrogenation,which is attributed to the excellent reactivity of the coordinatively unsaturated zirconium sites(Zr_(cus))around the oxygen vacancies.The origin of the enhanced catalytic activity of ZrO_(2)with defective tetrahedral Zr sites was examined by direct comparison with its pristine counterpart in the current study.Electronic-structure analysis revealed that electrons from oxygen removal were localized within vacancies on the defective surface,which directly attacked the C-H bond in propane.The involvement of localized electrons activates the C-H bond via back-donation to the antibonding orbital on the defective surface;conversely,charge is transferred from propane to the pristine surfaces.The barrier for the first C-H bond activation is clearly significantly reduced on the defective surfaces compared to that on the pristine surfaces,which verifies the superior activity of Zr_(cus).Notably,however,the desorption of both propene and hydrogen molecules from Zr_(cus)is more difficult due to strong binding.The calculated turnover frequency(TOF)for propene formation demonstrates that the pristine surfaces exhibit better catalytic performance at lower temperatures,whereas the defective surfaces have a larger TOF at high temperatures.However,the rate-determining step and reaction order on the defective surface differ from those on the pristine surface,which corroborates that the catalysts follow different mechanisms.A further optimization strategy was proposed to address the remaining bottlenecks in propane dehydrogenation on zirconium oxide.展开更多
We present a new methodology to statistically determine the net present value(NPV)and internal rate of return(IRR)as financial estimators of shale gas investments.Our method allows us to forecast,in a fully probabilis...We present a new methodology to statistically determine the net present value(NPV)and internal rate of return(IRR)as financial estimators of shale gas investments.Our method allows us to forecast,in a fully probabilistic setting,financial performance risk and to understand the importance of the different factors that impact investment.The methodology developed in this study combines,through Monte Carlo simulation,the computational modeling of gas production from shale gas wells with a stochastic simulation of gas price as a geometric Brownian motion(GMB).To illustrate the methodology's validity,we apply it to an analysis of investments in shale gas wells.Our results show that gas price volatility is a key variable in the performance of an investment of this type,in such a way that at high volatilities,the potential return on an investment in shale gas increases significantly,but so do the risks of economic loss.This finding is consistent with the history of shale gas operations in which huge investment successes coexist with unexpected investment failures.展开更多
A new method based on cross-spectrum estimation for the verification and validation of computer simulation models is expounded in accordance with the characteristics of missile systems. The new method can expose the d...A new method based on cross-spectrum estimation for the verification and validation of computer simulation models is expounded in accordance with the characteristics of missile systems. The new method can expose the differences between two time processes in several aspects and can also give quantitative analysis results about the statistical consistence between them. An application to an actual anti-tank missile system simulation is presented and the calculated results confirm the effectiveness of the method. The approach can also be employed to verify the simulation models of other dynamic systems.展开更多
文摘Recent studies have revealed the extraordinary performance of zirconium oxide in propane dehydrogenation,which is attributed to the excellent reactivity of the coordinatively unsaturated zirconium sites(Zr_(cus))around the oxygen vacancies.The origin of the enhanced catalytic activity of ZrO_(2)with defective tetrahedral Zr sites was examined by direct comparison with its pristine counterpart in the current study.Electronic-structure analysis revealed that electrons from oxygen removal were localized within vacancies on the defective surface,which directly attacked the C-H bond in propane.The involvement of localized electrons activates the C-H bond via back-donation to the antibonding orbital on the defective surface;conversely,charge is transferred from propane to the pristine surfaces.The barrier for the first C-H bond activation is clearly significantly reduced on the defective surfaces compared to that on the pristine surfaces,which verifies the superior activity of Zr_(cus).Notably,however,the desorption of both propene and hydrogen molecules from Zr_(cus)is more difficult due to strong binding.The calculated turnover frequency(TOF)for propene formation demonstrates that the pristine surfaces exhibit better catalytic performance at lower temperatures,whereas the defective surfaces have a larger TOF at high temperatures.However,the rate-determining step and reaction order on the defective surface differ from those on the pristine surface,which corroborates that the catalysts follow different mechanisms.A further optimization strategy was proposed to address the remaining bottlenecks in propane dehydrogenation on zirconium oxide.
基金partially funded by Goverment of Spain,Ministry of Science,Innovation and Universities(grant:RTI2018093366-B-I00)by Goverment of Spain,Ministry of Universities(grant:Subsidies to Public Universities for the Requalification of the Spanish University System,“Margarita Salas”Grants Modality for the Training of Young Doctors,RD 289/2021 of April 20)+1 种基金by the Xunta de Galicia,Consellería de Educacion e Ordenación Universitaria(grant:#ED431C 2018/41)by the Group of Numerical Methods in Engineering of the Universidade de A Coruna。
文摘We present a new methodology to statistically determine the net present value(NPV)and internal rate of return(IRR)as financial estimators of shale gas investments.Our method allows us to forecast,in a fully probabilistic setting,financial performance risk and to understand the importance of the different factors that impact investment.The methodology developed in this study combines,through Monte Carlo simulation,the computational modeling of gas production from shale gas wells with a stochastic simulation of gas price as a geometric Brownian motion(GMB).To illustrate the methodology's validity,we apply it to an analysis of investments in shale gas wells.Our results show that gas price volatility is a key variable in the performance of an investment of this type,in such a way that at high volatilities,the potential return on an investment in shale gas increases significantly,but so do the risks of economic loss.This finding is consistent with the history of shale gas operations in which huge investment successes coexist with unexpected investment failures.
文摘大规模MIMO系统中,相对于其他基于信道矩阵分解的波束成形算法,如迫零、最小均方误差算法等,匹配滤波(Matched filter,MF)具有复杂度极低的优点,从而成为一种极具实用潜力的波束成形算法。鉴于此,本文推导了基站采用MF波束成形算法时,用户端信干噪比(Signal-to-interferenceand-noise ratio,SINR)的近似概率密度函数(Probability density function,PDF)。该函数对于推导与分析系统性能,如和速率、中断概率等至关重要。仿真表明:当基站天线数趋于大规模时,SINR公式的PDF曲线趋近于通过纯仿真得到的PDF曲线。
文摘A new method based on cross-spectrum estimation for the verification and validation of computer simulation models is expounded in accordance with the characteristics of missile systems. The new method can expose the differences between two time processes in several aspects and can also give quantitative analysis results about the statistical consistence between them. An application to an actual anti-tank missile system simulation is presented and the calculated results confirm the effectiveness of the method. The approach can also be employed to verify the simulation models of other dynamic systems.
