A set of uniaxial tensile creep tests at different pre-deformations, aging temperatures and stress levels were carried out for Al-Li-S4 alloy, and the creep behavior and the effects of pre-deformation on mechanical pr...A set of uniaxial tensile creep tests at different pre-deformations, aging temperatures and stress levels were carried out for Al-Li-S4 alloy, and the creep behavior and the effects of pre-deformation on mechanical properties and microstructures were determined under basic thermodynamics conditions of aging forming. The results show that pre-deformation shortens the time of primary creep and raises the second steady-state creep rate. Then, the total creep strain is greater, but in the range of test parameters it is still smaller than that without pre-deformation. In addition, transmission electron microscopy（TEM） observation shows that pre-deformation promotes the formation of T1 phase and θ′ phase and makes them distribute more dispersively, while inhibits the generation of δ′ phase, which leads to the improvement of mechanical properties of the alloy. A unified constitutive model reflecting the effects of aging mechanism, stress levels and different pre-deformations was established. The fitting results agree with the experimental data well.展开更多
Neuromyelitis optica spectrum disorders are neuroinflammatory demyelinating disorders that lead to permanent visual loss and motor dysfunction.To date,no effective treatment exists as the exact causative mechanism rem...Neuromyelitis optica spectrum disorders are neuroinflammatory demyelinating disorders that lead to permanent visual loss and motor dysfunction.To date,no effective treatment exists as the exact causative mechanism remains unknown.Therefore,experimental models of neuromyelitis optica spectrum disorders are essential for exploring its pathogenesis and in screening for therapeutic targets.Since most patients with neuromyelitis optica spectrum disorders are seropositive for IgG autoantibodies against aquaporin-4,which is highly expressed on the membrane of astrocyte endfeet,most current experimental models are based on aquaporin-4-IgG that initially targets astrocytes.These experimental models have successfully simulated many pathological features of neuromyelitis optica spectrum disorders,such as aquaporin-4 loss,astrocytopathy,granulocyte and macrophage infiltration,complement activation,demyelination,and neuronal loss;however,they do not fully capture the pathological process of human neuromyelitis optica spectrum disorders.In this review,we summarize the currently known pathogenic mechanisms and the development of associated experimental models in vitro,ex vivo,and in vivo for neuromyelitis optica spectrum disorders,suggest potential pathogenic mechanisms for further investigation,and provide guidance on experimental model choices.In addition,this review summarizes the latest information on pathologies and therapies for neuromyelitis optica spectrum disorders based on experimental models of aquaporin-4-IgG-seropositive neuromyelitis optica spectrum disorders,offering further therapeutic targets and a theoretical basis for clinical trials.展开更多
Various models exist to explain the formation of the Tibetan Plateau,including“tectonic escape”,“pure shear thickening”,“convective removal of the lithospheric mantle”,and“lower crustal flow”model.The first tw...Various models exist to explain the formation of the Tibetan Plateau,including“tectonic escape”,“pure shear thickening”,“convective removal of the lithospheric mantle”,and“lower crustal flow”model.The first two models are primarily constructed on pure mechanical models but are unable to reasonably explain the tension and shear phenomena inside the plateau.The latter two are rheological dynamic models based on deep geophysical observations.However,the spatial range of the lower crustal flow and its role in the plateau formation/uplift remain controversial.Five multi-terrane viscoplastic thermomechanical models were constructed to simulate the uplift and lithospheric structure change of the Tibetan Plateau during the post-collision stage(since 35 Ma)under the convergence of the Indian Plate.Results show that the plateau's formation begins with crustal thickening,blocked by strong terranes at the northern plateau,and expanded laterally to the east.The lithosphere thickens gradually and experiences delamination at its base,elevating temperature within the crust and forming partial melting layers in the central plateau.As convergence persists on the southern side,the northern plateau's lithosphere bends downward and undergoes delamination,further heating the crust and promoting the northward and eastward flow of partial melting layers,leading to secondary uplift around the plateau.展开更多
An engineering system approach of 2-D cylindrical model of transient mass balance calculations of ozone and other concerned chemicals along with fourteen photolysis, ozone-generating and ozone-depleting chemical react...An engineering system approach of 2-D cylindrical model of transient mass balance calculations of ozone and other concerned chemicals along with fourteen photolysis, ozone-generating and ozone-depleting chemical reaction equations was developed, validated, and used for studying the ozone concentrations, distribution and peak of the layer, ozone depletion and total ozone abundance in the stratosphere. The calculated ozone concentrations and profile at both the Equator and a 60˚N location were found to follow closely with the measured data. The calculated average ozone concentration was within 1% of the measured average, and the deviation of ozone profiles was within 14%. The monthly evolution of stratospheric ozone concentrations and distribution above the Equator was studied with results discussed in details. The influences of slow air movement in both altitudinal and radial directions on ozone concentrations and profile in the stratosphere were explored and discussed. Parametric studies of the influences of gas diffusivities of ozone D<sub>O3</sub> and active atomic oxygen D<sub>O</sub> on ozone concentrations and distributions were also studied and delineated. Having both influences through physical diffusion and chemical reactions, the diffusivity (and diffusion) of atomic oxygen D<sub>O</sub> was found to be more sensitive and important than that of ozone D<sub>O3</sub> on ozone concentrations and distribution. The 2-D ozone model present in this paper for stratospheric ozone and its layer and depletion is shown to be robust, convenient, efficient, and executable for analyzing the complex ozone phenomena in the stratosphere. .展开更多
Gas separation is a critical application of gas hydrates,and accurately predicting separation performance is crucial.In this study,we used thermodynamic calculations to predict the equilibrium phase of gas hydrates fo...Gas separation is a critical application of gas hydrates,and accurately predicting separation performance is crucial.In this study,we used thermodynamic calculations to predict the equilibrium phase of gas hydrates for various mole fractions of CO_(2)+CH_(4)gas mixtures.We also determined the mole fraction of each gas component trapped within the hydrate clathrate.To predict the equilibrium points,we used the SoaveeRedlicheKwong(SRK)equation of state for the gas phase,the nonrandom two-liquid(NRTL)model for the liquid phase,and the CheneGuo model for the hydrate phase.We modified the hydrate fugacity formula and introduced a new function to improve the accuracy of the CheneGuo model.By incorporating experimental equilibrium results from our study and another study,we developed a correlation based on gas mixture composition and temperature,resulting in highly accurate predictions.The use of this new correlation for hydrate fugacity calculation significantly improved precision,as evidenced by an average absolute deviation percent of calculated pressures(AADP)of 1.34%for pure CO_(2)and 1.25%for CH_(4).When considering the 27 data points of different CO_(2)+CH_(4)mixtures,the AADP%was 1.98%.To implement the model to predict equilibrium phases,we used the CheneGuo framework to determine the mole fraction of each gas component in the hydrate mixture.Interestingly,we discovered a linear correlation between the CO_(2)mole fraction in the hydrate and equilibrium pressure,with a slope of approximately 0.001 and a y-intercept of less than one,for all gas compositions.Therefore,we can conclude that low thermodynamic conditions(temperature and pressure)result in a high CO_(2)mole fraction in the hydrate phase and great separation efficiency.展开更多
This is a second follow up paper on a model, which treats the black hole as a 4-D spatial ball filled with blackbody radiation. For the interior radiative mass distribution, we employ a new type of truncated probabili...This is a second follow up paper on a model, which treats the black hole as a 4-D spatial ball filled with blackbody radiation. For the interior radiative mass distribution, we employ a new type of truncated probability distribution function, the exponential distribution. We find that this distribution comes closest to reproducing a singularity at the center, and yet it is finite at 4-D radius, . This distribution will give a constant gravitational acceleration for a test particle throughout the black hole, irrespective of radius. The 4-D gravitational acceleration is given by the expression, , where R is the radius of the black hole, MR is its mass, and is the exponential shape parameter, which depends only on the mass, or radius, of the black hole. We calculate the gravitational force, and the entropy within the black hole interior, as well as on its surface, identified as the event horizon, which separates 3-D from 4-D space. Similar to a truncated Gaussian distribution, the gravitational force increases discontinuously, and dramatically, upon entry into the 4-D black hole from the 3-D side. It is also radius dependent within the 4-D black hole. Moreover, the total entropy is shown to be much less than the Bekenstein result, similar to the truncated Gaussian. For the gravitational force, we obtain, , where Mr is the radiative mass enclosed within a 4-D volume of radius r. This unusual force law indicates that the gravitational force acting upon a layer of blackbody photons at radius r is strictly proportional to the enclosed radiative energy, MrC2, contained within that radius, with 0.1λ being the constant of proportionality. For the entropy at radius, r, and on the surface, we obtain an expression which is order of magnitude comparable to the truncated Normal distribution. Tables are presented for three black holes, one having a mass equal to that of the sun. The other two have masses, which are ten times that of the sun, and 106 solar masses. The corresponding parameters are found to equal, , respectively. We compare these results to the truncated Gaussian distribution, which were worked out in another paper.展开更多
目的探讨(1-3)-β-D葡聚糖联合降钙素原(procalcitonin,PCT)、CD4^(+)T淋巴细胞多指标在艾滋病患者马尔尼菲篮状菌感染早期诊断临床研究。方法回顾性选取我院2020年1月—2022年6月住院的120例艾滋病患者为研究对象。依据实验室结果,将...目的探讨(1-3)-β-D葡聚糖联合降钙素原(procalcitonin,PCT)、CD4^(+)T淋巴细胞多指标在艾滋病患者马尔尼菲篮状菌感染早期诊断临床研究。方法回顾性选取我院2020年1月—2022年6月住院的120例艾滋病患者为研究对象。依据实验室结果,将其分为马尔尼菲篮状菌感染确诊组(血或组织液培育养出马尔尼菲篮状菌),简称A组(62例),及马尔尼菲篮状菌感染临床诊断组[根据临床症状、体征、血常规及(1-3)-β-D葡聚糖、PCT、CD4^(+)T淋巴细胞多指标诊断],简称B组(58例)。检测患者(1-3)-β-D葡聚糖、PCT、CD4^(+)T淋巴细胞的表达水平,采用受试者工作特征(receiver-operating characteristic,ROC)曲线下面积(area under the curve,AUC)评估上述指标联合检测对艾滋病患者感染马尔尼菲篮状菌的诊断效能。结果A组的(1-3)-β-D葡聚糖和PCT水平均高于B组,CD4^(+)T淋巴细胞个数低于B组(P<0.05);(1-3)-β-D葡聚糖、PCT、CD4^(+)T淋巴细胞联合检测的AUC为0.933,(1-3)-β-D葡聚糖单独检测的AUC是0.812,PCT单独检测的AUC为0.883,CD4^(+)T淋巴细胞单独检测的AUC是0.810,(1-3)-β-D葡聚糖、PCT和CD4^(+)T淋巴细胞联合检测的AUC皆优于三项单独检测,表明(1-3)-β-D葡聚糖、PCT和CD4^(+)T淋巴细胞联合检测的诊断价值皆优于单一指标诊断,且联合检测的特异度、约登指数分别为92.43%和0.580,均高于三项单独检测。结论(1-3)-β-D葡聚糖联合PCT和CD4^(+)T淋巴细胞多指标对艾滋病马尔尼菲篮状菌感染具有非常高的临床诊断价值,能够帮助医生分析出高危风险患者,及时制定治疗方案,同时也承担预后效果的判断依据,对治疗艾滋病马尔尼菲篮状菌感染具有非常重要的研究价值。展开更多
A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimen...A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimentally and theoretically. The stability constant recorded high values indicating the high stability of the formed complex. In chloroform, ethanol, methanol and acetonitrile were found the stoichiometric ratio 1:1. The solid complex was prepared and characterized by different spectroscopy techniques. FTIR, 1H and 13C NMR studies supported the presence of proton and charge transfers in the formed complex. Complemented with experimental results, molecular modelling using the density functional theory (DFT) calculations was carried out in the gas, chloroform and methanol phases where the existence of charge and hydrogen transfers. Finally, a good consistency between experimental and theoretical calculations was found confirming that the applied basis set is the suitable one for the system under investigation.展开更多
In order to better understand the specific substituent effects on the electrochemical oxidation process of β-O-4 bond, a series of methoxyphenyl type β-O-4 dimer model compounds with different localized methoxyl gro...In order to better understand the specific substituent effects on the electrochemical oxidation process of β-O-4 bond, a series of methoxyphenyl type β-O-4 dimer model compounds with different localized methoxyl groups, including 2-(2-methoxyphenoxy)-1-phenylethanone, 2-(2-methoxyphenoxy)-1-phenylethanol, 2-(2-methoxyphenoxy)-1-(4-methoxyphenyl)ethanone, 2-(2-methoxyphenoxy)-1-(4-methoxyphenyl)ethanol, 2-(2,6-dimethoxyphenoxy)-1-(4-methoxyphenyl)ethanone, 2-(2,6-dimethoxyphenoxy)-1-(4-methoxyphenyl)ethanol have been selected and their electrochemical properties have been studied experimentally by cyclic voltammetry, and FT-IR spectroelectrochemistry. Combining with electrolysis products distribution analysis and density functional theory calculations, oxidation mechanisms of all six model dimers have been explored. In particular, a total effect from substituents of both para-methoxy(on the aryl ring closing to Cα) and Cα-OH on the oxidation mechanisms has been clearly observed, showing a significant selectivity on the Cα-Cβbond cleavage induced by electrochemical oxidations.展开更多
3-D geological modeling plays an increasingly important role in Petroleum Geology, Mining Geology and Engineering Geology. The complexity of geological conditions requires different modeling methods in different situa...3-D geological modeling plays an increasingly important role in Petroleum Geology, Mining Geology and Engineering Geology. The complexity of geological conditions requires different modeling methods in different situations. This paper summarizes the general concept of geological modeling; compares the characteristics of borehole-based modeling, cross-section based modeling and multi- source interactive modeling; analyses key techniques in 3-D geological modeling; and highlights the main difficulties and directions of future studies.展开更多
基金Project(2014CB046602)supported by the National Basic Research Program of ChinaProject(51235010)supported by the National Natural Science Foundation of China
文摘A set of uniaxial tensile creep tests at different pre-deformations, aging temperatures and stress levels were carried out for Al-Li-S4 alloy, and the creep behavior and the effects of pre-deformation on mechanical properties and microstructures were determined under basic thermodynamics conditions of aging forming. The results show that pre-deformation shortens the time of primary creep and raises the second steady-state creep rate. Then, the total creep strain is greater, but in the range of test parameters it is still smaller than that without pre-deformation. In addition, transmission electron microscopy（TEM） observation shows that pre-deformation promotes the formation of T1 phase and θ′ phase and makes them distribute more dispersively, while inhibits the generation of δ′ phase, which leads to the improvement of mechanical properties of the alloy. A unified constitutive model reflecting the effects of aging mechanism, stress levels and different pre-deformations was established. The fitting results agree with the experimental data well.
文摘Neuromyelitis optica spectrum disorders are neuroinflammatory demyelinating disorders that lead to permanent visual loss and motor dysfunction.To date,no effective treatment exists as the exact causative mechanism remains unknown.Therefore,experimental models of neuromyelitis optica spectrum disorders are essential for exploring its pathogenesis and in screening for therapeutic targets.Since most patients with neuromyelitis optica spectrum disorders are seropositive for IgG autoantibodies against aquaporin-4,which is highly expressed on the membrane of astrocyte endfeet,most current experimental models are based on aquaporin-4-IgG that initially targets astrocytes.These experimental models have successfully simulated many pathological features of neuromyelitis optica spectrum disorders,such as aquaporin-4 loss,astrocytopathy,granulocyte and macrophage infiltration,complement activation,demyelination,and neuronal loss;however,they do not fully capture the pathological process of human neuromyelitis optica spectrum disorders.In this review,we summarize the currently known pathogenic mechanisms and the development of associated experimental models in vitro,ex vivo,and in vivo for neuromyelitis optica spectrum disorders,suggest potential pathogenic mechanisms for further investigation,and provide guidance on experimental model choices.In addition,this review summarizes the latest information on pathologies and therapies for neuromyelitis optica spectrum disorders based on experimental models of aquaporin-4-IgG-seropositive neuromyelitis optica spectrum disorders,offering further therapeutic targets and a theoretical basis for clinical trials.
基金sponsored by the National Key R&D Program of China(No.2021YFA0715100)the Shenzhen Fundamental Research Program,China(No.JCYJ20220818102601004)+1 种基金the National Natural Science Foundation of China(No.41774145)the Pre-research Project on Civil Aerospace Technologies(No.D020101)of CNSA。
文摘Various models exist to explain the formation of the Tibetan Plateau,including“tectonic escape”,“pure shear thickening”,“convective removal of the lithospheric mantle”,and“lower crustal flow”model.The first two models are primarily constructed on pure mechanical models but are unable to reasonably explain the tension and shear phenomena inside the plateau.The latter two are rheological dynamic models based on deep geophysical observations.However,the spatial range of the lower crustal flow and its role in the plateau formation/uplift remain controversial.Five multi-terrane viscoplastic thermomechanical models were constructed to simulate the uplift and lithospheric structure change of the Tibetan Plateau during the post-collision stage(since 35 Ma)under the convergence of the Indian Plate.Results show that the plateau's formation begins with crustal thickening,blocked by strong terranes at the northern plateau,and expanded laterally to the east.The lithosphere thickens gradually and experiences delamination at its base,elevating temperature within the crust and forming partial melting layers in the central plateau.As convergence persists on the southern side,the northern plateau's lithosphere bends downward and undergoes delamination,further heating the crust and promoting the northward and eastward flow of partial melting layers,leading to secondary uplift around the plateau.
文摘An engineering system approach of 2-D cylindrical model of transient mass balance calculations of ozone and other concerned chemicals along with fourteen photolysis, ozone-generating and ozone-depleting chemical reaction equations was developed, validated, and used for studying the ozone concentrations, distribution and peak of the layer, ozone depletion and total ozone abundance in the stratosphere. The calculated ozone concentrations and profile at both the Equator and a 60˚N location were found to follow closely with the measured data. The calculated average ozone concentration was within 1% of the measured average, and the deviation of ozone profiles was within 14%. The monthly evolution of stratospheric ozone concentrations and distribution above the Equator was studied with results discussed in details. The influences of slow air movement in both altitudinal and radial directions on ozone concentrations and profile in the stratosphere were explored and discussed. Parametric studies of the influences of gas diffusivities of ozone D<sub>O3</sub> and active atomic oxygen D<sub>O</sub> on ozone concentrations and distributions were also studied and delineated. Having both influences through physical diffusion and chemical reactions, the diffusivity (and diffusion) of atomic oxygen D<sub>O</sub> was found to be more sensitive and important than that of ozone D<sub>O3</sub> on ozone concentrations and distribution. The 2-D ozone model present in this paper for stratospheric ozone and its layer and depletion is shown to be robust, convenient, efficient, and executable for analyzing the complex ozone phenomena in the stratosphere. .
文摘Gas separation is a critical application of gas hydrates,and accurately predicting separation performance is crucial.In this study,we used thermodynamic calculations to predict the equilibrium phase of gas hydrates for various mole fractions of CO_(2)+CH_(4)gas mixtures.We also determined the mole fraction of each gas component trapped within the hydrate clathrate.To predict the equilibrium points,we used the SoaveeRedlicheKwong(SRK)equation of state for the gas phase,the nonrandom two-liquid(NRTL)model for the liquid phase,and the CheneGuo model for the hydrate phase.We modified the hydrate fugacity formula and introduced a new function to improve the accuracy of the CheneGuo model.By incorporating experimental equilibrium results from our study and another study,we developed a correlation based on gas mixture composition and temperature,resulting in highly accurate predictions.The use of this new correlation for hydrate fugacity calculation significantly improved precision,as evidenced by an average absolute deviation percent of calculated pressures(AADP)of 1.34%for pure CO_(2)and 1.25%for CH_(4).When considering the 27 data points of different CO_(2)+CH_(4)mixtures,the AADP%was 1.98%.To implement the model to predict equilibrium phases,we used the CheneGuo framework to determine the mole fraction of each gas component in the hydrate mixture.Interestingly,we discovered a linear correlation between the CO_(2)mole fraction in the hydrate and equilibrium pressure,with a slope of approximately 0.001 and a y-intercept of less than one,for all gas compositions.Therefore,we can conclude that low thermodynamic conditions(temperature and pressure)result in a high CO_(2)mole fraction in the hydrate phase and great separation efficiency.
文摘This is a second follow up paper on a model, which treats the black hole as a 4-D spatial ball filled with blackbody radiation. For the interior radiative mass distribution, we employ a new type of truncated probability distribution function, the exponential distribution. We find that this distribution comes closest to reproducing a singularity at the center, and yet it is finite at 4-D radius, . This distribution will give a constant gravitational acceleration for a test particle throughout the black hole, irrespective of radius. The 4-D gravitational acceleration is given by the expression, , where R is the radius of the black hole, MR is its mass, and is the exponential shape parameter, which depends only on the mass, or radius, of the black hole. We calculate the gravitational force, and the entropy within the black hole interior, as well as on its surface, identified as the event horizon, which separates 3-D from 4-D space. Similar to a truncated Gaussian distribution, the gravitational force increases discontinuously, and dramatically, upon entry into the 4-D black hole from the 3-D side. It is also radius dependent within the 4-D black hole. Moreover, the total entropy is shown to be much less than the Bekenstein result, similar to the truncated Gaussian. For the gravitational force, we obtain, , where Mr is the radiative mass enclosed within a 4-D volume of radius r. This unusual force law indicates that the gravitational force acting upon a layer of blackbody photons at radius r is strictly proportional to the enclosed radiative energy, MrC2, contained within that radius, with 0.1λ being the constant of proportionality. For the entropy at radius, r, and on the surface, we obtain an expression which is order of magnitude comparable to the truncated Normal distribution. Tables are presented for three black holes, one having a mass equal to that of the sun. The other two have masses, which are ten times that of the sun, and 106 solar masses. The corresponding parameters are found to equal, , respectively. We compare these results to the truncated Gaussian distribution, which were worked out in another paper.
文摘目的探讨(1-3)-β-D葡聚糖联合降钙素原(procalcitonin,PCT)、CD4^(+)T淋巴细胞多指标在艾滋病患者马尔尼菲篮状菌感染早期诊断临床研究。方法回顾性选取我院2020年1月—2022年6月住院的120例艾滋病患者为研究对象。依据实验室结果,将其分为马尔尼菲篮状菌感染确诊组(血或组织液培育养出马尔尼菲篮状菌),简称A组(62例),及马尔尼菲篮状菌感染临床诊断组[根据临床症状、体征、血常规及(1-3)-β-D葡聚糖、PCT、CD4^(+)T淋巴细胞多指标诊断],简称B组(58例)。检测患者(1-3)-β-D葡聚糖、PCT、CD4^(+)T淋巴细胞的表达水平,采用受试者工作特征(receiver-operating characteristic,ROC)曲线下面积(area under the curve,AUC)评估上述指标联合检测对艾滋病患者感染马尔尼菲篮状菌的诊断效能。结果A组的(1-3)-β-D葡聚糖和PCT水平均高于B组,CD4^(+)T淋巴细胞个数低于B组(P<0.05);(1-3)-β-D葡聚糖、PCT、CD4^(+)T淋巴细胞联合检测的AUC为0.933,(1-3)-β-D葡聚糖单独检测的AUC是0.812,PCT单独检测的AUC为0.883,CD4^(+)T淋巴细胞单独检测的AUC是0.810,(1-3)-β-D葡聚糖、PCT和CD4^(+)T淋巴细胞联合检测的AUC皆优于三项单独检测,表明(1-3)-β-D葡聚糖、PCT和CD4^(+)T淋巴细胞联合检测的诊断价值皆优于单一指标诊断,且联合检测的特异度、约登指数分别为92.43%和0.580,均高于三项单独检测。结论(1-3)-β-D葡聚糖联合PCT和CD4^(+)T淋巴细胞多指标对艾滋病马尔尼菲篮状菌感染具有非常高的临床诊断价值,能够帮助医生分析出高危风险患者,及时制定治疗方案,同时也承担预后效果的判断依据,对治疗艾滋病马尔尼菲篮状菌感染具有非常重要的研究价值。
文摘A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimentally and theoretically. The stability constant recorded high values indicating the high stability of the formed complex. In chloroform, ethanol, methanol and acetonitrile were found the stoichiometric ratio 1:1. The solid complex was prepared and characterized by different spectroscopy techniques. FTIR, 1H and 13C NMR studies supported the presence of proton and charge transfers in the formed complex. Complemented with experimental results, molecular modelling using the density functional theory (DFT) calculations was carried out in the gas, chloroform and methanol phases where the existence of charge and hydrogen transfers. Finally, a good consistency between experimental and theoretical calculations was found confirming that the applied basis set is the suitable one for the system under investigation.
基金The authors gratefully acknowledge the financial support of the Natural Science Foundation of China,China(Grant No.21975082 and 21736003)the Guangdong Basic and Applied Basic Research Foundation(Grant Number:2019A1515011472 and 2022A1515011341)the Science and Technology Program of Guangzhou(Grant Number:202102080479).
文摘In order to better understand the specific substituent effects on the electrochemical oxidation process of β-O-4 bond, a series of methoxyphenyl type β-O-4 dimer model compounds with different localized methoxyl groups, including 2-(2-methoxyphenoxy)-1-phenylethanone, 2-(2-methoxyphenoxy)-1-phenylethanol, 2-(2-methoxyphenoxy)-1-(4-methoxyphenyl)ethanone, 2-(2-methoxyphenoxy)-1-(4-methoxyphenyl)ethanol, 2-(2,6-dimethoxyphenoxy)-1-(4-methoxyphenyl)ethanone, 2-(2,6-dimethoxyphenoxy)-1-(4-methoxyphenyl)ethanol have been selected and their electrochemical properties have been studied experimentally by cyclic voltammetry, and FT-IR spectroelectrochemistry. Combining with electrolysis products distribution analysis and density functional theory calculations, oxidation mechanisms of all six model dimers have been explored. In particular, a total effect from substituents of both para-methoxy(on the aryl ring closing to Cα) and Cα-OH on the oxidation mechanisms has been clearly observed, showing a significant selectivity on the Cα-Cβbond cleavage induced by electrochemical oxidations.
文摘3-D geological modeling plays an increasingly important role in Petroleum Geology, Mining Geology and Engineering Geology. The complexity of geological conditions requires different modeling methods in different situations. This paper summarizes the general concept of geological modeling; compares the characteristics of borehole-based modeling, cross-section based modeling and multi- source interactive modeling; analyses key techniques in 3-D geological modeling; and highlights the main difficulties and directions of future studies.
