The incorporation of commercial flame retardants into fiber-reinforced polymer(FRP)composites has been proposed as a potential solution to improve the latter’s poor flame resistance.However,this approach often poses ...The incorporation of commercial flame retardants into fiber-reinforced polymer(FRP)composites has been proposed as a potential solution to improve the latter’s poor flame resistance.However,this approach often poses a challenge,as it can adversely affect the mechanical properties of the FRP.Thus,balancing the need for improved flame resistance with the preservation of mechanical integrity remains a complex issue in FRP research.Addressing this critical concern,this study introduces a novel additive system featuring a combination of one-dimensional(1D)hollow tubular structured halloysite nanotubes(HNTs)and two-dimensional(2D)polygonal flake-shaped nano kaolinite(NKN).By employing a 1D/2D hybrid kaolinite nanoclay system,this research aims to simultaneously improve the flame retardancy and mechanical properties.This innovative approach offers several advantages.During combustion and pyrolysis processes,the 1D/2D hybrid kaolinite nanoclay system proves effective in reducing heat release and volatile leaching.Furthermore,the system facilitates the formation of reinforcing skeletons through a crosslinking mechanism during pyrolysis,resulting in the development of a compact char layer.This char layer acts as a protective barrier,enhancing the material’s resistance to heat and flames.In terms of mechanical properties,the multilayered polygonal flake-shaped 2D NKN plays a crucial role by impeding the formation of cracks that typically arise from vulnerable areas,such as adhesive phase particles.Simultaneously,the 1D HNT bridges these cracks within the matrix,ensuring the structural integrity of the composite material.In an optimal scenario,the homogeneously distributed 1D/2D hybrid kaolinite nanoclays exhibit remarkable results,with a 51.0%improvement in mode II fracture toughness(GIIC),indicating increased resistance to crack propagation.In addition,there is a 34.5%reduction in total heat release,signifying improved flame retardancy.This study represents a significant step forward in the field of composite materials.The innovative use of hybrid low-dimensional nanomaterials offers a promising avenue for the development of multifunctional composites.By carefully designing and incorporating these nanoclays,researchers can potentially create a new generation of FRP composites that excel in both flame resistance and mechanical strength.展开更多
Photocatalytic CO_(2)reduction to produce high value-added carbon-based fuel has been proposed as a promising approach to mitigate global warming issues.However,the conversion efficiency and product selectivity are st...Photocatalytic CO_(2)reduction to produce high value-added carbon-based fuel has been proposed as a promising approach to mitigate global warming issues.However,the conversion efficiency and product selectivity are still low due to the sluggish dynamics of transfer processes involved in proton-assisted multi-electron reactions.Lowering the formation energy barriers of intermediate products is an effective method to enhance the selectivity and productivity of final products.In this study,we aim to regulate the surface electronic structure of Bi_(2)WO_(6)by doping surface chlorine atoms to achieve effective photocatalytic CO_(2)reduction.Surface Cl atoms can enhance the absorption ability of light,affect its energy band structure and promote charge separation.Combined with DFT calculations,it is revealed that surface Cl atoms can not only change the surface charge distribution which affects the competitive adsorption of H_(2)O and CO_(2),but also lower the formation energy barrier of intermediate products to generate more intermediate*COOH,thus facilitating CO production.Overall,this study demonstrates a promising surface halogenation strategy to enhance the photocatalytic CO_(2)reduction activity of a layered structure Bi-based catalyst.展开更多
P2/O3-type Ni/Mn-based layered oxides are promising cathode materials for sodium-ion batteries(SIBs)owing to their high energy density.However,exploring effective ways to enhance the synergy between the P2 and 03 phas...P2/O3-type Ni/Mn-based layered oxides are promising cathode materials for sodium-ion batteries(SIBs)owing to their high energy density.However,exploring effective ways to enhance the synergy between the P2 and 03 phases remains a necessity.Herein,we design a P2/O3-type Na_(0.76)Ni_(0.31)Zn_(0.07)Mn_(0.50)Ti_(0.12)0_(2)(NNZMT)with high chemical/electrochemical stability by enhancing the coupling between the two phases.For the first time,a unique Na*extraction is observed from a Na-rich O3 phase by a Na-poor P2 phase and systematically investigated.This process is facilitated by Zn^(2+)/Ti^(4+)dual doping and calcination condition regulation,allowing a higher Na*content in the P2 phase with larger Na^(+)transport channels and enhancing Na transport kinetics.Because of reduced Na^(+)in the O3 phase,which increases the difficulty of H^(+)/Na^(+) exchange,the hydrostability of the O3 phase in NNZMT is considerably improved.Furthermore,Zn^(2+)/Ti^(4+)presence in NNZMT synergistically regulates oxygen redox chemistry,which effectively suppresses O_(2)/CO_(2) gas release and electrolyte decomposition,and completely inhibits phase transitions above 4.0 V.As a result,NNZMT achieves a high discharge capacity of 144.8 mA h g^(-1) with a median voltage of 3.42 V at 20 mA g^(-1) and exhibits excellent cycling performance with a capacity retention of 77.3% for 1000 cycles at 2000 mA g^(-1).This study provides an effective strategy and new insights into the design of high-performance layered-oxide cathode materials with enhanced structure/interface stability forSIBs.展开更多
To investigate the effect of low energy ion implantation on maize pollen germination and cytosolic Ca2+ distribution during pollen germination process, the argon ion (Ar+) with energy of 30 keV, dose of 0.78 ×101...To investigate the effect of low energy ion implantation on maize pollen germination and cytosolic Ca2+ distribution during pollen germination process, the argon ion (Ar+) with energy of 30 keV, dose of 0.78 ×1015-13×1015 ion/cm2 was implanted into maize pollen by irradiation, and the germination of pollen and cytosolic Ca2+ distribution during pollen germination process of the Ar+ implanted pollen were studied. The results showed that when been irradiated with Ar+ with dose of 5.2×1015 ion/cm2, the germination rate of maize pollen increased remarkably, while implantation of ions with dose exceeding 5.2×1015 ion/cm2 sharply decreased the germination rate of maize pollen. Meanwhile, tracing of esterified Ca2+ fluorescence probe fluo-3 AM for intact pollen showed that variation of cytosolic Ca2+ concentration was consistent with the change of pollen fertility. The dynamics of cytosolic Ca2+ concentration caused by low energy ion implantation may be concluded as the initial effects of pollen germination.展开更多
We built a three-dimensional irregular network model which can adequately describe reservoir rock pore-throat structures. We carried out numerical simulations to study the NMR T2 distribution of water-saturated rocks....We built a three-dimensional irregular network model which can adequately describe reservoir rock pore-throat structures. We carried out numerical simulations to study the NMR T2 distribution of water-saturated rocks. The results indicate that there is a good correlation between T2 distribution and the pore radius frequency histogram. The total T2 distribution can be partitioned into pore body and pore throat parts. The effect of parameters including throat radius, pore-throat ratio, and coordination number of the micro- pore structure on the T2 distribution can be evaluated individually. The result indicates that: 1 ) with the increase of the pore throat radius, the T2 distribution moves toward longer relaxation times and its peak intensity increases; 2) with the increase of the pore-throat ratio, the T2 distribution moves towards longer T2 with the peak intensity increasing and the overlap between pore body T2 and pore throat T2 decreasing; 3) With the increase of connectivity, the short T2 component increases and peak signal intensity decreases slightly.展开更多
In this paper, the authors generalize the definition of χ 2 distribution and introduce a quasi χ 2 distribution, and then prove several properties of it, find the necessary and sufficient conditions of i...In this paper, the authors generalize the definition of χ 2 distribution and introduce a quasi χ 2 distribution, and then prove several properties of it, find the necessary and sufficient conditions of independence about multivariate normal distributions, matrix normal distributions and two parts of the Wishart distribution.展开更多
Wedge-shaped copper casting experiment was conducted to study the engulfment behavior of TiB2 particle and the interaction between particle or cluster and the solid/liquid front in commercial pure aluminum matrix. The...Wedge-shaped copper casting experiment was conducted to study the engulfment behavior of TiB2 particle and the interaction between particle or cluster and the solid/liquid front in commercial pure aluminum matrix. The experimental results show that the particle size distribution obeys two separate systems in the whole wedge-cast sample. Furthermore, it is found that the big clusters are pushed to the center of the wedge shaped sample and the single particle or small clusters consisting of few particles are engulfed into the α-Al in the area of the sample edge. The cluster degree of particles varies in different areas, and its value is 0.2 and 0.6 for the cluster fraction in the edge and in the center of the wedge sample, respectively. The cluster diameter does not obey the normal distribution but approximately obeys lognormal distribution in the present work. More importantly, in the whole sample, the particle size obeys two separate log-normal distributions.展开更多
We present the thorium distribution on the lunar surface derived from observations by the Chang’E-2 gamma-ray spectrometer(CE-2 GRS). This new map shows a similar thorium distribution to previous observations. In com...We present the thorium distribution on the lunar surface derived from observations by the Chang’E-2 gamma-ray spectrometer(CE-2 GRS). This new map shows a similar thorium distribution to previous observations. In combination with this new thorium map and impact cratering model, we investigate the origination of thorium on the Moon’s highlands, which was previously thought to be contributed from Imbrium ejecta. We found that the Imbrium ejecta has a small contribution(~20%–30%) to the thorium on the lunar highlands but most thorium is likely to be indigenous before the deposition of the Imbrium ejecta. This new thorium map also confirms that the eastern highlands have a relatively higher thorium concentration than the western highlands. We propose that the thin crust and large basins on the eastern highlands are responsible for this difference in thorium.展开更多
The CO2 adsorption data may show more than one section in the Dubinin-Radushkevich-Kaganer(DRK) plot if samples had been over-activated. Each section in the plot represents a range of pore size. The whole DRK plot pro...The CO2 adsorption data may show more than one section in the Dubinin-Radushkevich-Kaganer(DRK) plot if samples had been over-activated. Each section in the plot represents a range of pore size. The whole DRK plot provided information on the pore size distribution(PSD) of a sample, which may be used to monitor the effect of activation conditions in activation processes.展开更多
The presence of matrix metalloproteinase-2 (MMP-2) in dentin has been reported, but its distribution and activity level in mature human coronal dentin are not well understood. The purpose of this study was to determ...The presence of matrix metalloproteinase-2 (MMP-2) in dentin has been reported, but its distribution and activity level in mature human coronal dentin are not well understood. The purpose of this study was to determine the MMP-2 distribution and relative activity in demineralized dentin. Crowns of twenty eight human molars were sectioned into inner (ID), middle (MD), and outer dentin (OD) regions and demineralized. MMP-2 was extracted with 0.33 mol·L-1 EDTA/2 mol·L-1 guanidine-HCl, pH 7.4, and MMP-2 concentration was estimated with enzyme-linked immunoabsorbant assay (ELISA). Further characterization was accomplished by Western blotting analysis and gelatin zymography. The mean concentrations of MMP-2 per mg dentin protein in the dentin regions were significantly different (P=0.043): 0.9 ng (ID), 0.4 ng (MD), and 2.2 ng (OD), respectively. The pattern of MMP-2 concentration was OD〉ID〉MD. Western blotting analysis detected -66 and -72 kDa immunopositive proteins corresponding to pro- and mature MMP-2, respectively, in the ID and MD, and a -66 kDa protein in the OD. Gelatinolytic activity consistent with MMP-2 was detected in all regions. Interestingly, the pattern of levels of Western blot immunodetection and gelatinolytic activity was MD〉ID〉OD. The eoneentration of MMP-2 in human coronal dentin was highest in the region of dentin that contains the dentinoenamel junction and least in the middle region of dentin. However, levels of Western blot immunodetection and gelatinolytic activity did not correlate with the estimated regional concentrations of MMP-2, potentially indicating region specific protein interactions.展开更多
Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical desc...Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical descriptors, two quantitative correlation equations that could be used to predict lgKow were developed based on experimental lgKow data of 11 2-formamido-phenylacrylates. A three-parameter correlation equation posing the ability of predicting -lgSw value was computed at B3LYP/6-311G** level. The -lgSw values of five compounds that we have pre-designed were anticipated with the above equation, upon which lgKow were further calculated. The relativity (r^2≥0.94, q^2〉0.91, SD≤0.083) and prediction ability of obtained correlation equations in this work are more advantageous than those based on solvatochromism parameters.展开更多
As the transport sector is a major source of greenhouse gas emissions, the effect of urbanization on transport CO2 emissions in developing cities has become a key issue under global climate change. Examining the case ...As the transport sector is a major source of greenhouse gas emissions, the effect of urbanization on transport CO2 emissions in developing cities has become a key issue under global climate change. Examining the case of Xi'an, this paper aims to explore the spatial distribution of commuting CO2 emissions and influencing factors in the new, urban industry zones and city centers considering Xi'an's transition from a monocentric to a polycentric city in the process of urbanization. Based on household survey data from 1501 respondents, there are obvious differences in commuting CO2 emissions between new industry zones and city centers: City centers feature lower household emissions of 2.86 kg CO2 per week, whereas new industry zones generally have higher household emissions of 3.20 kg CO2 per week. Contrary to previous research results, not all new industry zones have high levels of CO2 emissions; with the rapid development of various types of industries, even a minimum level of household emissions of 2.53 kg CO2 per week is possible. The uneven distribution of commuting CO2 emissions is not uniformly affected by spatial parameters such as job-housing balance, residential density, employment density, and land use diversity. Optimum combination of the spatial parameters and travel pattern along with corresponding transport infrastructure construction may be an appropriate path to reduction and control of emissions from commuting.展开更多
基金supported by the National Natural Science Foundation of China(11872279,12172258,and 11625210).
文摘The incorporation of commercial flame retardants into fiber-reinforced polymer(FRP)composites has been proposed as a potential solution to improve the latter’s poor flame resistance.However,this approach often poses a challenge,as it can adversely affect the mechanical properties of the FRP.Thus,balancing the need for improved flame resistance with the preservation of mechanical integrity remains a complex issue in FRP research.Addressing this critical concern,this study introduces a novel additive system featuring a combination of one-dimensional(1D)hollow tubular structured halloysite nanotubes(HNTs)and two-dimensional(2D)polygonal flake-shaped nano kaolinite(NKN).By employing a 1D/2D hybrid kaolinite nanoclay system,this research aims to simultaneously improve the flame retardancy and mechanical properties.This innovative approach offers several advantages.During combustion and pyrolysis processes,the 1D/2D hybrid kaolinite nanoclay system proves effective in reducing heat release and volatile leaching.Furthermore,the system facilitates the formation of reinforcing skeletons through a crosslinking mechanism during pyrolysis,resulting in the development of a compact char layer.This char layer acts as a protective barrier,enhancing the material’s resistance to heat and flames.In terms of mechanical properties,the multilayered polygonal flake-shaped 2D NKN plays a crucial role by impeding the formation of cracks that typically arise from vulnerable areas,such as adhesive phase particles.Simultaneously,the 1D HNT bridges these cracks within the matrix,ensuring the structural integrity of the composite material.In an optimal scenario,the homogeneously distributed 1D/2D hybrid kaolinite nanoclays exhibit remarkable results,with a 51.0%improvement in mode II fracture toughness(GIIC),indicating increased resistance to crack propagation.In addition,there is a 34.5%reduction in total heat release,signifying improved flame retardancy.This study represents a significant step forward in the field of composite materials.The innovative use of hybrid low-dimensional nanomaterials offers a promising avenue for the development of multifunctional composites.By carefully designing and incorporating these nanoclays,researchers can potentially create a new generation of FRP composites that excel in both flame resistance and mechanical strength.
基金supported by the National Natural Science Foundation of China(Grant No.51708078)Natural Science Foundation of Chongqing(Grant No.CSTB2022NSCQ-MSX0815)+2 种基金Science and Technology Research Program of Chongqing Municipal Education Commission(Grant No.KJQN202200542)the Chongqing Innovative Research Group Project(Grant No.CXQT21015)Foundation of Chongqing Normal University(22XLB022).
文摘Photocatalytic CO_(2)reduction to produce high value-added carbon-based fuel has been proposed as a promising approach to mitigate global warming issues.However,the conversion efficiency and product selectivity are still low due to the sluggish dynamics of transfer processes involved in proton-assisted multi-electron reactions.Lowering the formation energy barriers of intermediate products is an effective method to enhance the selectivity and productivity of final products.In this study,we aim to regulate the surface electronic structure of Bi_(2)WO_(6)by doping surface chlorine atoms to achieve effective photocatalytic CO_(2)reduction.Surface Cl atoms can enhance the absorption ability of light,affect its energy band structure and promote charge separation.Combined with DFT calculations,it is revealed that surface Cl atoms can not only change the surface charge distribution which affects the competitive adsorption of H_(2)O and CO_(2),but also lower the formation energy barrier of intermediate products to generate more intermediate*COOH,thus facilitating CO production.Overall,this study demonstrates a promising surface halogenation strategy to enhance the photocatalytic CO_(2)reduction activity of a layered structure Bi-based catalyst.
基金supported by the National Natural Science Foundation of China (22169002)the Chongzuo Key Research and Development Program of China (20220603)the Counterpart Aid Project for Discipline Construction from Guangxi University(2023M02)
文摘P2/O3-type Ni/Mn-based layered oxides are promising cathode materials for sodium-ion batteries(SIBs)owing to their high energy density.However,exploring effective ways to enhance the synergy between the P2 and 03 phases remains a necessity.Herein,we design a P2/O3-type Na_(0.76)Ni_(0.31)Zn_(0.07)Mn_(0.50)Ti_(0.12)0_(2)(NNZMT)with high chemical/electrochemical stability by enhancing the coupling between the two phases.For the first time,a unique Na*extraction is observed from a Na-rich O3 phase by a Na-poor P2 phase and systematically investigated.This process is facilitated by Zn^(2+)/Ti^(4+)dual doping and calcination condition regulation,allowing a higher Na*content in the P2 phase with larger Na^(+)transport channels and enhancing Na transport kinetics.Because of reduced Na^(+)in the O3 phase,which increases the difficulty of H^(+)/Na^(+) exchange,the hydrostability of the O3 phase in NNZMT is considerably improved.Furthermore,Zn^(2+)/Ti^(4+)presence in NNZMT synergistically regulates oxygen redox chemistry,which effectively suppresses O_(2)/CO_(2) gas release and electrolyte decomposition,and completely inhibits phase transitions above 4.0 V.As a result,NNZMT achieves a high discharge capacity of 144.8 mA h g^(-1) with a median voltage of 3.42 V at 20 mA g^(-1) and exhibits excellent cycling performance with a capacity retention of 77.3% for 1000 cycles at 2000 mA g^(-1).This study provides an effective strategy and new insights into the design of high-performance layered-oxide cathode materials with enhanced structure/interface stability forSIBs.
基金Supported by National Natural Science Foundation of China(10675002)~~
文摘To investigate the effect of low energy ion implantation on maize pollen germination and cytosolic Ca2+ distribution during pollen germination process, the argon ion (Ar+) with energy of 30 keV, dose of 0.78 ×1015-13×1015 ion/cm2 was implanted into maize pollen by irradiation, and the germination of pollen and cytosolic Ca2+ distribution during pollen germination process of the Ar+ implanted pollen were studied. The results showed that when been irradiated with Ar+ with dose of 5.2×1015 ion/cm2, the germination rate of maize pollen increased remarkably, while implantation of ions with dose exceeding 5.2×1015 ion/cm2 sharply decreased the germination rate of maize pollen. Meanwhile, tracing of esterified Ca2+ fluorescence probe fluo-3 AM for intact pollen showed that variation of cytosolic Ca2+ concentration was consistent with the change of pollen fertility. The dynamics of cytosolic Ca2+ concentration caused by low energy ion implantation may be concluded as the initial effects of pollen germination.
文摘We built a three-dimensional irregular network model which can adequately describe reservoir rock pore-throat structures. We carried out numerical simulations to study the NMR T2 distribution of water-saturated rocks. The results indicate that there is a good correlation between T2 distribution and the pore radius frequency histogram. The total T2 distribution can be partitioned into pore body and pore throat parts. The effect of parameters including throat radius, pore-throat ratio, and coordination number of the micro- pore structure on the T2 distribution can be evaluated individually. The result indicates that: 1 ) with the increase of the pore throat radius, the T2 distribution moves toward longer relaxation times and its peak intensity increases; 2) with the increase of the pore-throat ratio, the T2 distribution moves towards longer T2 with the peak intensity increasing and the overlap between pore body T2 and pore throat T2 decreasing; 3) With the increase of connectivity, the short T2 component increases and peak signal intensity decreases slightly.
文摘In this paper, the authors generalize the definition of χ 2 distribution and introduce a quasi χ 2 distribution, and then prove several properties of it, find the necessary and sufficient conditions of independence about multivariate normal distributions, matrix normal distributions and two parts of the Wishart distribution.
文摘Wedge-shaped copper casting experiment was conducted to study the engulfment behavior of TiB2 particle and the interaction between particle or cluster and the solid/liquid front in commercial pure aluminum matrix. The experimental results show that the particle size distribution obeys two separate systems in the whole wedge-cast sample. Furthermore, it is found that the big clusters are pushed to the center of the wedge shaped sample and the single particle or small clusters consisting of few particles are engulfed into the α-Al in the area of the sample edge. The cluster degree of particles varies in different areas, and its value is 0.2 and 0.6 for the cluster fraction in the edge and in the center of the wedge sample, respectively. The cluster diameter does not obey the normal distribution but approximately obeys lognormal distribution in the present work. More importantly, in the whole sample, the particle size obeys two separate log-normal distributions.
基金supported by the National Natural Science Foundation of China(11773087)the Science and Technology Development Fund of Macao(079/2018/A2)
文摘We present the thorium distribution on the lunar surface derived from observations by the Chang’E-2 gamma-ray spectrometer(CE-2 GRS). This new map shows a similar thorium distribution to previous observations. In combination with this new thorium map and impact cratering model, we investigate the origination of thorium on the Moon’s highlands, which was previously thought to be contributed from Imbrium ejecta. We found that the Imbrium ejecta has a small contribution(~20%–30%) to the thorium on the lunar highlands but most thorium is likely to be indigenous before the deposition of the Imbrium ejecta. This new thorium map also confirms that the eastern highlands have a relatively higher thorium concentration than the western highlands. We propose that the thin crust and large basins on the eastern highlands are responsible for this difference in thorium.
基金Supported by the National Natural Science Foundation of China(No.29936100).
文摘The CO2 adsorption data may show more than one section in the Dubinin-Radushkevich-Kaganer(DRK) plot if samples had been over-activated. Each section in the plot represents a range of pore size. The whole DRK plot provided information on the pore size distribution(PSD) of a sample, which may be used to monitor the effect of activation conditions in activation processes.
文摘The presence of matrix metalloproteinase-2 (MMP-2) in dentin has been reported, but its distribution and activity level in mature human coronal dentin are not well understood. The purpose of this study was to determine the MMP-2 distribution and relative activity in demineralized dentin. Crowns of twenty eight human molars were sectioned into inner (ID), middle (MD), and outer dentin (OD) regions and demineralized. MMP-2 was extracted with 0.33 mol·L-1 EDTA/2 mol·L-1 guanidine-HCl, pH 7.4, and MMP-2 concentration was estimated with enzyme-linked immunoabsorbant assay (ELISA). Further characterization was accomplished by Western blotting analysis and gelatin zymography. The mean concentrations of MMP-2 per mg dentin protein in the dentin regions were significantly different (P=0.043): 0.9 ng (ID), 0.4 ng (MD), and 2.2 ng (OD), respectively. The pattern of MMP-2 concentration was OD〉ID〉MD. Western blotting analysis detected -66 and -72 kDa immunopositive proteins corresponding to pro- and mature MMP-2, respectively, in the ID and MD, and a -66 kDa protein in the OD. Gelatinolytic activity consistent with MMP-2 was detected in all regions. Interestingly, the pattern of levels of Western blot immunodetection and gelatinolytic activity was MD〉ID〉OD. The eoneentration of MMP-2 in human coronal dentin was highest in the region of dentin that contains the dentinoenamel junction and least in the middle region of dentin. However, levels of Western blot immunodetection and gelatinolytic activity did not correlate with the estimated regional concentrations of MMP-2, potentially indicating region specific protein interactions.
基金This work was supported by the Postdoctoral Science Foundation of China (No. 2003033486) and National Science Foundation of China (No. 20177008)
文摘Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical descriptors, two quantitative correlation equations that could be used to predict lgKow were developed based on experimental lgKow data of 11 2-formamido-phenylacrylates. A three-parameter correlation equation posing the ability of predicting -lgSw value was computed at B3LYP/6-311G** level. The -lgSw values of five compounds that we have pre-designed were anticipated with the above equation, upon which lgKow were further calculated. The relativity (r^2≥0.94, q^2〉0.91, SD≤0.083) and prediction ability of obtained correlation equations in this work are more advantageous than those based on solvatochromism parameters.
基金funded by National Natural Science Foundation of China(51178055)Asia Pacific Network for Global Change Research(1094801)
文摘As the transport sector is a major source of greenhouse gas emissions, the effect of urbanization on transport CO2 emissions in developing cities has become a key issue under global climate change. Examining the case of Xi'an, this paper aims to explore the spatial distribution of commuting CO2 emissions and influencing factors in the new, urban industry zones and city centers considering Xi'an's transition from a monocentric to a polycentric city in the process of urbanization. Based on household survey data from 1501 respondents, there are obvious differences in commuting CO2 emissions between new industry zones and city centers: City centers feature lower household emissions of 2.86 kg CO2 per week, whereas new industry zones generally have higher household emissions of 3.20 kg CO2 per week. Contrary to previous research results, not all new industry zones have high levels of CO2 emissions; with the rapid development of various types of industries, even a minimum level of household emissions of 2.53 kg CO2 per week is possible. The uneven distribution of commuting CO2 emissions is not uniformly affected by spatial parameters such as job-housing balance, residential density, employment density, and land use diversity. Optimum combination of the spatial parameters and travel pattern along with corresponding transport infrastructure construction may be an appropriate path to reduction and control of emissions from commuting.