Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidl...Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidly for predicting the structure and property of cocrystal remains a challenging problem.In this research,an efficient systematic search approach to predict CL-20/2,4-DNI cocrystal has been proposed that 2,4-DNI revolves around CL-20 with a stoichiometric ratio of 1:1 in accordance with the specified rules(hydrogen bond length:2.2-3.0 Å;search radius:6.5 Å;the number of hydrogen bond:1-3).Eight possible supramolecular synthons were obtained by combining quantum chemistry with molecular mechanics.Crystal structure prediction indicated that there are four structures in cocrystal,namely P21/c,P212121,Pbca and Pna21,and CL-20/2,4-DNI cocrystal is likely to be P21/c and the corresponding cell parameters are Z=4,a=8.28 Å,b=12.17 Å,c=20.42 Å,α=90°,β=96.94°,γ=90°,and ρ=1.9353 g/cm^(3).To further study the intermolecular interaction of CL-20/2,4-DNI cocrystal,a series of theoretical analyses were employed including intermolecular interaction energy,electrostatic potential(ESP),Density of State(DOS),Hirshfeld surface analysis.The C-H…O hydrogen bonds are demonstrated as the predominant driving forces in the cocrystal formation.The mechanical properties and detonation properties of CL-20/2,4-DNI cocrystal implies that the cocrystal shows better ductility and excellent detonation performances(9257 m/s,39.27 GPa)and can serve as a promising energetic material.Cocrystal structure predicted was compared with the experimental one to verify the accuracy of systematic search approach.There is a less than 8.8%error between experiment and predict results,indicating the systematic search approach has extremely high reliability and accuracy.The systematic search approach can be a new strategy to search supramolecular synthons and identify structures effectively and does have the potential to promote the develo展开更多
The European Space Agency will launch the first salinity satellite for remotely sensing the global soil moisture and ocean salinity (SMOS) at a sun-synchronous orbit in 2009. One of the payloads on the satellite is a ...The European Space Agency will launch the first salinity satellite for remotely sensing the global soil moisture and ocean salinity (SMOS) at a sun-synchronous orbit in 2009. One of the payloads on the satellite is a synthetic aperture microwave radiometer (MIRAS), which is an innovative instrument designed as a two-dimensional (2D) interferometer for acquiring brightness temperature (TB) at L-band (1.4 GHz). MIRAS allows measuring TB at a series of incidences for full polarizations. As the satellite travels, a given location within the 2D field of view is observed from different incidence angles. The authors develop a new scheme to retrieve the sea-surface salinity (SSS) from SMOS's TB at multi-incidence angles in a pixel, utilizing the properties of emissivity changing with incidence angles. All measurements of a given Stokes parameter in a pixel are first fitted to incidence angles in three order polynomial, and then the smoothed data are used for retrieving the SSS. The procedure will remove the random noise in TB greatly. Furthermore, the new method shows that the error in retrieved SSS is very sensitive to the system biases in the calibrated TB of the sensor, but the error in the retrieval is also a system bias, which can be corrected by post-launch validation. Therefore, this method may also serve as a means to evaluate the calibration precision in TB.展开更多
The Microwave Temperature Sounder-Ⅱ(MWTS-Ⅱ) and Microwave Humidity and Temperature Sounder(MWHTS) onboard the Fengyun-3 C(FY-3 C) satellite can be used to detect atmospheric temperature profiles. The MWTS-II has 13 ...The Microwave Temperature Sounder-Ⅱ(MWTS-Ⅱ) and Microwave Humidity and Temperature Sounder(MWHTS) onboard the Fengyun-3 C(FY-3 C) satellite can be used to detect atmospheric temperature profiles. The MWTS-II has 13 temperature sounding channels around the 60 GHz oxygen absorption band and the MWHTS has 8 temperature sounding channels around the 118.75 GHz oxygen absorption line. The data quality of the observed brightness temperatures can be evaluated using atmospheric temperature retrievals from the MWTS-Ⅱ and MWHTS observations. Here, the bias characteristics and corrections of the observed brightness temperatures are described. The information contents of observations are calculated, and the retrieved atmospheric temperature profiles are compared using a neural network(NN) retrieval algorithm and a one-dimensional variational inversion(1 D-var) retrieval algorithm. The retrieval results from the NN algorithm show that the accuracy of the MWTS-Ⅱ retrieval is higher than that of the MWHTS retrieval, which is consistent with the results of the radiometric information analysis. The retrieval results from the 1 D-var algorithm show that the accuracy of MWTS-Ⅱ retrieval is similar to that of the MWHTS retrieval at the levels from 850-1,000 h Pa, is lower than that of the MWHTS retrieval at the levels from 650-850 h Pa and 125-300 h Pa, and is higher than that of MWHTS at the other levels. A comparison of the retrieved atmospheric temperature using these satellite observations provides a reference value for assessing the accuracy of atmospheric temperature detection at the 60 GHz oxygen band and 118.75 GHz oxygen line. In addition, based on the comparison of the retrieval results, an optimized combination method is proposed using a branch and bound algorithm for the NN retrieval algorithm, which combines the observations from both the MWTS-Ⅱand MWHTS instruments to retrieve the atmospheric temperature profiles. The results show that the optimal combination can further improve the accuracy of MWTS-Ⅱ retr展开更多
As a typical physical retrieval algorithm for retrieving atmospheric parameters,one-dimensional variational(1 DVAR)algorithm is widely used in various climate and meteorological communities and enjoys an important pos...As a typical physical retrieval algorithm for retrieving atmospheric parameters,one-dimensional variational(1 DVAR)algorithm is widely used in various climate and meteorological communities and enjoys an important position in the field of microwave remote sensing.Among algorithm parameters affecting the performance of the 1 DVAR algorithm,the accuracy of the microwave radiative transfer model for calculating the simulated brightness temperature is the fundamental constraint on the retrieval accuracies of the 1 DVAR algorithm for retrieving atmospheric parameters.In this study,a deep neural network(DNN)is used to describe the nonlinear relationship between atmospheric parameters and satellite-based microwave radiometer observations,and a DNN-based radiative transfer model is developed and applied to the 1 DVAR algorithm to carry out retrieval experiments of the atmospheric temperature and humidity profiles.The retrieval results of the temperature and humidity profiles from the Microwave Humidity and Temperature Sounder(MWHTS)onboard the Feng-Yun-3(FY-3)satellite show that the DNN-based radiative transfer model can obtain higher accuracy for simulating MWHTS observations than that of the operational radiative transfer model RTTOV,and also enables the 1 DVAR algorithm to obtain higher retrieval accuracies of the temperature and humidity profiles.In this study,the DNN-based radiative transfer model applied to the 1 DVAR algorithm can fundamentally improve the retrieval accuracies of atmospheric parameters,which may provide important reference for various applied studies in atmospheric sciences.展开更多
For Microwave Humidity and Temperature sounder(MWHTS) measurements over the ocean, a cloud filtering method is presented to filter out cloud-and precipitation-affected observations by analyzing the sensitivity of the ...For Microwave Humidity and Temperature sounder(MWHTS) measurements over the ocean, a cloud filtering method is presented to filter out cloud-and precipitation-affected observations by analyzing the sensitivity of the simulated brightness temperatures of MWHTS to cloud liquid water, and using the root mean square error(RMSE)between observation and simulation in clear sky as a reference standard. The atmospheric temperature and humidity profiles are retrieved using MWHTS measurements with and without filtering by multiple linear regression(MLR),artificial neural networks(ANN) and one-dimensional variational(1DVAR) retrieval methods, respectively, and the effects of the filtering method on the retrieval accuracies are analyzed. The numerical results show that the filtering method can improve the retrieval accuracies of the MLR and the 1DVAR retrieval methods, but have little influence on that of the ANN. In addition, the dependencies of the retrieval methods upon the testing samples of brightness temperature are studied, and the results show that the 1DVAR retrieval method has great stability due to that the testing samples have great impact on the retrieval accuracies of the MLR and the ANN, but have little impact on that of the 1DVAR.展开更多
To retrieve sea-surface salinity (SSS) from radiometer data at 1.4 GHz, auxiliary data of sea-surface temperature (SST), surface roughness and meteorological variables are needed. The authors study oceanic passive pol...To retrieve sea-surface salinity (SSS) from radiometer data at 1.4 GHz, auxiliary data of sea-surface temperature (SST), surface roughness and meteorological variables are needed. The authors study oceanic passive polarimetric microwave remote sensing using 1.4 GHz and 10.7 GHz bands. A set of algorithms are developed for 1.4 GHz and 10.7 GHz microwave polarimetric radiometer at 50° incidence angle to retrieve wind vector, as well as other geophysical parameters, such as SSS, SST, atmospheric volumes of water vapor and liquid water. Idealized retrievals are conducted using 2 324 simulated brightness temperatures of full Stokes parameters at 1.4 GHz and 10.7 GHz. Results indicate that SSS, SST, sea-surface wind speed, direction, atmospheric volumes of water vapor and liquid water can be inversed at the same time. This suggests an alternative way for SSS remote sensing.展开更多
基金the support of the National Natural Science Foundation of China(No.22005090)Beijing Institute of Technology Research Fund Program for Young Scholars+2 种基金the National Natural Science Foundation of China(No.11672040 and No.21801016)Open Research Fund Program of Science and Technology on Aerospace Chemical Power Laboratory(STACPL120201B02)the State Key Laboratory of Explosion Science and Technology(No.YB2016-17)。
文摘Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidly for predicting the structure and property of cocrystal remains a challenging problem.In this research,an efficient systematic search approach to predict CL-20/2,4-DNI cocrystal has been proposed that 2,4-DNI revolves around CL-20 with a stoichiometric ratio of 1:1 in accordance with the specified rules(hydrogen bond length:2.2-3.0 Å;search radius:6.5 Å;the number of hydrogen bond:1-3).Eight possible supramolecular synthons were obtained by combining quantum chemistry with molecular mechanics.Crystal structure prediction indicated that there are four structures in cocrystal,namely P21/c,P212121,Pbca and Pna21,and CL-20/2,4-DNI cocrystal is likely to be P21/c and the corresponding cell parameters are Z=4,a=8.28 Å,b=12.17 Å,c=20.42 Å,α=90°,β=96.94°,γ=90°,and ρ=1.9353 g/cm^(3).To further study the intermolecular interaction of CL-20/2,4-DNI cocrystal,a series of theoretical analyses were employed including intermolecular interaction energy,electrostatic potential(ESP),Density of State(DOS),Hirshfeld surface analysis.The C-H…O hydrogen bonds are demonstrated as the predominant driving forces in the cocrystal formation.The mechanical properties and detonation properties of CL-20/2,4-DNI cocrystal implies that the cocrystal shows better ductility and excellent detonation performances(9257 m/s,39.27 GPa)and can serve as a promising energetic material.Cocrystal structure predicted was compared with the experimental one to verify the accuracy of systematic search approach.There is a less than 8.8%error between experiment and predict results,indicating the systematic search approach has extremely high reliability and accuracy.The systematic search approach can be a new strategy to search supramolecular synthons and identify structures effectively and does have the potential to promote the develo
文摘The European Space Agency will launch the first salinity satellite for remotely sensing the global soil moisture and ocean salinity (SMOS) at a sun-synchronous orbit in 2009. One of the payloads on the satellite is a synthetic aperture microwave radiometer (MIRAS), which is an innovative instrument designed as a two-dimensional (2D) interferometer for acquiring brightness temperature (TB) at L-band (1.4 GHz). MIRAS allows measuring TB at a series of incidences for full polarizations. As the satellite travels, a given location within the 2D field of view is observed from different incidence angles. The authors develop a new scheme to retrieve the sea-surface salinity (SSS) from SMOS's TB at multi-incidence angles in a pixel, utilizing the properties of emissivity changing with incidence angles. All measurements of a given Stokes parameter in a pixel are first fitted to incidence angles in three order polynomial, and then the smoothed data are used for retrieving the SSS. The procedure will remove the random noise in TB greatly. Furthermore, the new method shows that the error in retrieved SSS is very sensitive to the system biases in the calibrated TB of the sensor, but the error in the retrieval is also a system bias, which can be corrected by post-launch validation. Therefore, this method may also serve as a means to evaluate the calibration precision in TB.
基金Key Fostering Project of the National Space Science Center,Chinese Academy of Sciences(Y62112f37s)National 863 Project of China(2015AA8126027)
文摘The Microwave Temperature Sounder-Ⅱ(MWTS-Ⅱ) and Microwave Humidity and Temperature Sounder(MWHTS) onboard the Fengyun-3 C(FY-3 C) satellite can be used to detect atmospheric temperature profiles. The MWTS-II has 13 temperature sounding channels around the 60 GHz oxygen absorption band and the MWHTS has 8 temperature sounding channels around the 118.75 GHz oxygen absorption line. The data quality of the observed brightness temperatures can be evaluated using atmospheric temperature retrievals from the MWTS-Ⅱ and MWHTS observations. Here, the bias characteristics and corrections of the observed brightness temperatures are described. The information contents of observations are calculated, and the retrieved atmospheric temperature profiles are compared using a neural network(NN) retrieval algorithm and a one-dimensional variational inversion(1 D-var) retrieval algorithm. The retrieval results from the NN algorithm show that the accuracy of the MWTS-Ⅱ retrieval is higher than that of the MWHTS retrieval, which is consistent with the results of the radiometric information analysis. The retrieval results from the 1 D-var algorithm show that the accuracy of MWTS-Ⅱ retrieval is similar to that of the MWHTS retrieval at the levels from 850-1,000 h Pa, is lower than that of the MWHTS retrieval at the levels from 650-850 h Pa and 125-300 h Pa, and is higher than that of MWHTS at the other levels. A comparison of the retrieved atmospheric temperature using these satellite observations provides a reference value for assessing the accuracy of atmospheric temperature detection at the 60 GHz oxygen band and 118.75 GHz oxygen line. In addition, based on the comparison of the retrieval results, an optimized combination method is proposed using a branch and bound algorithm for the NN retrieval algorithm, which combines the observations from both the MWTS-Ⅱand MWHTS instruments to retrieve the atmospheric temperature profiles. The results show that the optimal combination can further improve the accuracy of MWTS-Ⅱ retr
基金National Natural Science Foundation of China(41901297,41806209)Science and Technology Key Project of Henan Province(202102310017)+1 种基金Key Research Projects for the Universities of Henan Province(20A170013)China Postdoctoral Science Foundation(2021M693201)。
文摘As a typical physical retrieval algorithm for retrieving atmospheric parameters,one-dimensional variational(1 DVAR)algorithm is widely used in various climate and meteorological communities and enjoys an important position in the field of microwave remote sensing.Among algorithm parameters affecting the performance of the 1 DVAR algorithm,the accuracy of the microwave radiative transfer model for calculating the simulated brightness temperature is the fundamental constraint on the retrieval accuracies of the 1 DVAR algorithm for retrieving atmospheric parameters.In this study,a deep neural network(DNN)is used to describe the nonlinear relationship between atmospheric parameters and satellite-based microwave radiometer observations,and a DNN-based radiative transfer model is developed and applied to the 1 DVAR algorithm to carry out retrieval experiments of the atmospheric temperature and humidity profiles.The retrieval results of the temperature and humidity profiles from the Microwave Humidity and Temperature Sounder(MWHTS)onboard the Feng-Yun-3(FY-3)satellite show that the DNN-based radiative transfer model can obtain higher accuracy for simulating MWHTS observations than that of the operational radiative transfer model RTTOV,and also enables the 1 DVAR algorithm to obtain higher retrieval accuracies of the temperature and humidity profiles.In this study,the DNN-based radiative transfer model applied to the 1 DVAR algorithm can fundamentally improve the retrieval accuracies of atmospheric parameters,which may provide important reference for various applied studies in atmospheric sciences.
基金Key Fostering Project of National Space Science Center,Chinese Academy of Sciences(Y62112f37s)National 863 Project of China(2015AA8126027)
文摘For Microwave Humidity and Temperature sounder(MWHTS) measurements over the ocean, a cloud filtering method is presented to filter out cloud-and precipitation-affected observations by analyzing the sensitivity of the simulated brightness temperatures of MWHTS to cloud liquid water, and using the root mean square error(RMSE)between observation and simulation in clear sky as a reference standard. The atmospheric temperature and humidity profiles are retrieved using MWHTS measurements with and without filtering by multiple linear regression(MLR),artificial neural networks(ANN) and one-dimensional variational(1DVAR) retrieval methods, respectively, and the effects of the filtering method on the retrieval accuracies are analyzed. The numerical results show that the filtering method can improve the retrieval accuracies of the MLR and the 1DVAR retrieval methods, but have little influence on that of the ANN. In addition, the dependencies of the retrieval methods upon the testing samples of brightness temperature are studied, and the results show that the 1DVAR retrieval method has great stability due to that the testing samples have great impact on the retrieval accuracies of the MLR and the ANN, but have little impact on that of the 1DVAR.
基金supported by Chinese Research Project under Grant No. 973-2007CB411807China Postdoctoral Science Foundation Funded Project No. 20070420070the Special Fund of China Postdoctoral Science Foundation
文摘To retrieve sea-surface salinity (SSS) from radiometer data at 1.4 GHz, auxiliary data of sea-surface temperature (SST), surface roughness and meteorological variables are needed. The authors study oceanic passive polarimetric microwave remote sensing using 1.4 GHz and 10.7 GHz bands. A set of algorithms are developed for 1.4 GHz and 10.7 GHz microwave polarimetric radiometer at 50° incidence angle to retrieve wind vector, as well as other geophysical parameters, such as SSS, SST, atmospheric volumes of water vapor and liquid water. Idealized retrievals are conducted using 2 324 simulated brightness temperatures of full Stokes parameters at 1.4 GHz and 10.7 GHz. Results indicate that SSS, SST, sea-surface wind speed, direction, atmospheric volumes of water vapor and liquid water can be inversed at the same time. This suggests an alternative way for SSS remote sensing.
