In this paper we report that the GaN thin film is grown by metal-organic chemical vapour deposition on a sapphire （0001） substrate with double A1N buffer layers. The buffer layer consists of a low-temperature （LT）...In this paper we report that the GaN thin film is grown by metal-organic chemical vapour deposition on a sapphire （0001） substrate with double A1N buffer layers. The buffer layer consists of a low-temperature （LT） A1N layer and a high-temperature （HT） A1N layer that are grown at 600 ℃ and 1000 ℃, respectively. It is observed that the thickness of the LT-A1N layer drastically influences the quality of GaN thin film, and that the optimized 4.25-min-LT-A1N layer minimizes the dislocation density of GaN thin film. The reason for the improved properties is discussed in this paper.展开更多
The n-octanol/water partition coefficients （lgKow） of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^...The n-octanol/water partition coefficients （lgKow） of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^＊＊ level with Gaussian98 program, and the molecular surface areas of substituted anilines were calculated using ChemOffice 2004 program. The calculated structural parameters of substituted anilines were used as theoretical descriptors and the two-parameter （molecular surface area （MA） and the energy of the highest occupied molecular orbital （EaoMo）） quantitative structure-property relationship （QSPR） model of lgKow for substituted aniline with molecular structural parameters was developed by multi-linear regression method. The regression coefficient square （r^2） is 0.990 and the standard deviation SE 0.109. The model was validated by variance inflation factors （VIF） and t-test, and the results show that there exists small self-correlation between variables of the model with perfect stability. The model gives results in good qualitative agreement with experimental data. At last, the model was applied to predict lgKow values of five substituted anilines whose lgKow values have not been determined experimentally.展开更多
Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation betwee...Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.展开更多
Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, ...Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.展开更多
Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0...Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient （lgKow） were developed using the structural and thermodynamic parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient （R^2） was 0.9452 and the cross-validation squared correlation coefficient （Rcv^2） 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor （VIF） and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.展开更多
We report an AlGaN channel high electron mobility transistor （HEMT） on a sapphire substrate with a 1000-nm A1xGa1-xN （x = 0-0.18）/GaN composite buffer layer, With a significant improvement of crystal quality, the ...We report an AlGaN channel high electron mobility transistor （HEMT） on a sapphire substrate with a 1000-nm A1xGa1-xN （x = 0-0.18）/GaN composite buffer layer, With a significant improvement of crystal quality, the device features a high product orris. #n. The AIGaN channel HEMTs presented show improved performance with respect to the conventional AIGaN channel HEMTs, including the on-resistance reduced from 31.2 to 8.1 Ω.mm, saturation drain current at 2 V gate bias promoted from 218 to 540 mA/mm, peak transconductance at 10 V drain bias promoted from 100 to a state-of-the-art value of 174 mS/ram, and reverse gate leakage current reduced from 1.85 × 10-3 to 2.15 × 10-5 mA/mm at VOD = -20 V.展开更多
Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relation...Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel quantitative structureproperty relationship （QSPR） model for predicting n-octanol/water partition coefficients （lgKow） of PCDFs. The new model of lgKow achieved in this work contains three variables： energy of the highest occupied molecular orbital （EHOMO）, the most negative atomic partial charge （q^-） and average molecular polarizability （a）, of which R^2= 0.9011 and SD = 0,17 with larger t values. In addition, the variation inflation factors （VIF） of variables in the present model are all less than 5.5, suggesting high accuracy of the lgKow model. And the results of cross-validation test （q^2 = 0.8688） and method validation also show this model exhibits optimum stability and better predictive power than semi-empirical method. At the same time, it is found that the aqueous solubility （-lgSw） has high relative correlation with constant volume molar heat capacity （Cv^0）, of which R^2 = 0.9777 and SD = 0.22. Moreover, lgKow and -lgSw values of all PCDF congeners were predicted respectively.展开更多
Cropland productivity has been significantly impacted by soil acidification resulted from nitrogen （N） fertilization, especially as a result of excess ammoniacal N input. With decades＇ intensive agricultural cultiv...Cropland productivity has been significantly impacted by soil acidification resulted from nitrogen （N） fertilization, especially as a result of excess ammoniacal N input. With decades＇ intensive agricultural cultivation and heavy chemical N input in the Huang-Huai-Hai Plain, the impact extent of induced proton input on soil pH in the long term was not yet clear. In this study, acidification rates of different soil layers in the soil profile （0-120 cm） were calculated by pH buffer capacity （pHBC） and net input of protons due to chemical N incorporation. Topsoil （0-20 cm） pH changes of a long-term fertilization field （from 1989） were determined to validate the predicted values. The results showed that the acid and alkali buffer capacities varied significantly in the soil profile, averaged 692 and 39.8 mmolc kg-1 pH-1, respectively. A significant （P〈0.05） correlation was found between pHRC and the content of calcium carbonate. Based on the commonly used application rate of urea （500 kg N ha-1 yr-1）, the induced proton input in this region was predicted to be 16.1 kmol ha-1 yr-1, and nitrification and plant uptake of nitrate were the most important mechanisms for proton producing and consuming, respectively. The acidification rate of topsoil （0-20 cm） was estimated to be 0.01 unit pH yr-1 at the assumed N fertilization level. From 1989 to 2009, topsoil pH （0-20 cm） of the long-term fertilization field decreased from 8.65 to 8.50 for the PK （phosphorus, 150 kg P205 ha-1 yr-1; potassium, 300 kg K20 ha-1 yr-1; without N fertilization）, and 8.30 for NPK （nitrogen, 300 kg N ha-1 yr-1; phosphorus, 150 kg P2Os ha-1 yr-1; potassium, 300 kg K20 ha -1 yr-1）, respectively. Therefore, the apparent soil acidification rate induced by N fertilization equaled to 0.01 unit pH yr-1, which can be a reference to the estimated result, considering the effect of atmospheric N deposition, crop biomass, field management and plant uptake of other nutrients and cations. As protons could be consumed by some field practices, such as stubble return and coupled water and nutrient management, soil pH would maintain relatively stable if proper management practices can be adopted in this region.展开更多
基金Project supported by the National Key Science & Technology Special Project,China(Grant No.2008ZX01002-002)the Fundamental Research Funds for the Central Universities,China(Grant No.JY10000904009)the Major Program and State Key Program of the National Natural Science Foundation of China(Grant Nos.60890191 and 60736033)
文摘In this paper we report that the GaN thin film is grown by metal-organic chemical vapour deposition on a sapphire （0001） substrate with double A1N buffer layers. The buffer layer consists of a low-temperature （LT） A1N layer and a high-temperature （HT） A1N layer that are grown at 600 ℃ and 1000 ℃, respectively. It is observed that the thickness of the LT-A1N layer drastically influences the quality of GaN thin film, and that the optimized 4.25-min-LT-A1N layer minimizes the dislocation density of GaN thin film. The reason for the improved properties is discussed in this paper.
基金This work was supported by the National Natural Science Foundation of China (No. 20737001)
文摘The n-octanol/water partition coefficients （lgKow） of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^＊＊ level with Gaussian98 program, and the molecular surface areas of substituted anilines were calculated using ChemOffice 2004 program. The calculated structural parameters of substituted anilines were used as theoretical descriptors and the two-parameter （molecular surface area （MA） and the energy of the highest occupied molecular orbital （EaoMo）） quantitative structure-property relationship （QSPR） model of lgKow for substituted aniline with molecular structural parameters was developed by multi-linear regression method. The regression coefficient square （r^2） is 0.990 and the standard deviation SE 0.109. The model was validated by variance inflation factors （VIF） and t-test, and the results show that there exists small self-correlation between variables of the model with perfect stability. The model gives results in good qualitative agreement with experimental data. At last, the model was applied to predict lgKow values of five substituted anilines whose lgKow values have not been determined experimentally.
基金This work was supported by the National Natural Science Foundation of China (No. 20737001)(2003CB415002)China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.
基金the State Science Foundation of China (No. 20477018)
文摘Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.
基金Supported by the Key Program of National Natural Science Foundation of China (No. 20737001)the National Science Foundation for Post-doctoral Scientists of China (No. 2003033486)
文摘Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient （lgKow） were developed using the structural and thermodynamic parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient （R^2） was 0.9452 and the cross-validation squared correlation coefficient （Rcv^2） 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor （VIF） and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.
基金Supported by the National Science and Technology Major Project of China under Grant No 2013ZX02308-002National Natural Science Foundation of China under Grant Nos 11435010 and 61474086
文摘We report an AlGaN channel high electron mobility transistor （HEMT） on a sapphire substrate with a 1000-nm A1xGa1-xN （x = 0-0.18）/GaN composite buffer layer, With a significant improvement of crystal quality, the device features a high product orris. #n. The AIGaN channel HEMTs presented show improved performance with respect to the conventional AIGaN channel HEMTs, including the on-resistance reduced from 31.2 to 8.1 Ω.mm, saturation drain current at 2 V gate bias promoted from 218 to 540 mA/mm, peak transconductance at 10 V drain bias promoted from 100 to a state-of-the-art value of 174 mS/ram, and reverse gate leakage current reduced from 1.85 × 10-3 to 2.15 × 10-5 mA/mm at VOD = -20 V.
基金This work was supported by the China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel quantitative structureproperty relationship （QSPR） model for predicting n-octanol/water partition coefficients （lgKow） of PCDFs. The new model of lgKow achieved in this work contains three variables： energy of the highest occupied molecular orbital （EHOMO）, the most negative atomic partial charge （q^-） and average molecular polarizability （a）, of which R^2= 0.9011 and SD = 0,17 with larger t values. In addition, the variation inflation factors （VIF） of variables in the present model are all less than 5.5, suggesting high accuracy of the lgKow model. And the results of cross-validation test （q^2 = 0.8688） and method validation also show this model exhibits optimum stability and better predictive power than semi-empirical method. At the same time, it is found that the aqueous solubility （-lgSw） has high relative correlation with constant volume molar heat capacity （Cv^0）, of which R^2 = 0.9777 and SD = 0.22. Moreover, lgKow and -lgSw values of all PCDF congeners were predicted respectively.
基金financially supported by the National Basic Research Program of China (2011CB100506)the China Agriculture Research System-Wheat (CARS-03-02A)+1 种基金the Knowledge Innovation Program of the Chinese Academy of Sciences (KSCX2-EW-N-08)Research Fund of State Key Laboratory of Soil and Sustainable Agriculture, Nanjing Institute of Soil Science, Chinese Academy of Sciences (Y412201401)
文摘Cropland productivity has been significantly impacted by soil acidification resulted from nitrogen （N） fertilization, especially as a result of excess ammoniacal N input. With decades＇ intensive agricultural cultivation and heavy chemical N input in the Huang-Huai-Hai Plain, the impact extent of induced proton input on soil pH in the long term was not yet clear. In this study, acidification rates of different soil layers in the soil profile （0-120 cm） were calculated by pH buffer capacity （pHBC） and net input of protons due to chemical N incorporation. Topsoil （0-20 cm） pH changes of a long-term fertilization field （from 1989） were determined to validate the predicted values. The results showed that the acid and alkali buffer capacities varied significantly in the soil profile, averaged 692 and 39.8 mmolc kg-1 pH-1, respectively. A significant （P〈0.05） correlation was found between pHRC and the content of calcium carbonate. Based on the commonly used application rate of urea （500 kg N ha-1 yr-1）, the induced proton input in this region was predicted to be 16.1 kmol ha-1 yr-1, and nitrification and plant uptake of nitrate were the most important mechanisms for proton producing and consuming, respectively. The acidification rate of topsoil （0-20 cm） was estimated to be 0.01 unit pH yr-1 at the assumed N fertilization level. From 1989 to 2009, topsoil pH （0-20 cm） of the long-term fertilization field decreased from 8.65 to 8.50 for the PK （phosphorus, 150 kg P205 ha-1 yr-1; potassium, 300 kg K20 ha-1 yr-1; without N fertilization）, and 8.30 for NPK （nitrogen, 300 kg N ha-1 yr-1; phosphorus, 150 kg P2Os ha-1 yr-1; potassium, 300 kg K20 ha -1 yr-1）, respectively. Therefore, the apparent soil acidification rate induced by N fertilization equaled to 0.01 unit pH yr-1, which can be a reference to the estimated result, considering the effect of atmospheric N deposition, crop biomass, field management and plant uptake of other nutrients and cations. As protons could be consumed by some field practices, such as stubble return and coupled water and nutrient management, soil pH would maintain relatively stable if proper management practices can be adopted in this region.
