Rock fracture warning is one of the significant challenges in rock mechanics.Many true triaxial and synchronous acoustic emission(AE)tests were conducted on granite samples.The investigation focused on the characteris...Rock fracture warning is one of the significant challenges in rock mechanics.Many true triaxial and synchronous acoustic emission(AE)tests were conducted on granite samples.The investigation focused on the characteristics of AE signals preceding granite fracture,based on the critical slowing down(CSD)theory.The granite undergoes a transition from the stable phase to the fracture phase and exhibits a clear CSD phenomenon,characterized by a pronounced increase in variance and autocorrelation coefficient.The variance mutation points were found to be more identifiable and suitable as the primary criterion for predicting precursor information related to granite fracture,compared to the autocorrelation coefficient.It is noteworthy to emphasize that the CSD factor holds greater potential in elucidating the underlying mechanisms responsible for the critical transition of granite fracture,in comparison to the AE timing parameters.Furthermore,a novel multi-parameter collaborative prediction method for rock fracture was developed by comprehensively analyzing predictive information,including abnormal variation modes and the CSD factor of AE characteristic parameters.This method enhances the understanding and prediction of rock fracture-related geohazards.展开更多
In the era of network live broadcasting for everyone,the development of live broadcasting platforms is also more intelligent and diversified.However,in the face of a large group of elderly users,the interface interact...In the era of network live broadcasting for everyone,the development of live broadcasting platforms is also more intelligent and diversified.However,in the face of a large group of elderly users,the interface interaction design mode used is still mainly based on the interaction mode for young groups,and is not designed for elderly users.Therefore,a design method for optimizing the interaction interface of live broadcasting platform for elderly users was proposed in this study.Firstly,the case study method and Delphi expert survey method were used to determine the design needs of elderly users and the design mode was analysed.Secondly,the orthogonal design principle was used to design a test sample of the interactive interface of live broadcasting platform applicable for the elderly users,and then a user evaluation system was established to calculate the weights of the design elements using hierarchical analysis,and then the predictive relationship between the design mode of the interactive interface of live broadcasting platform and the elderly users was established by Quantitative Theory I.Finally,Genetic Algorithm was applied to generate the optimized design scheme.The results showed that the design method based on the Genetic Algorithm and the combination of Quantitative Theory can scientifically and effectively optimize the design of the interactive interface of the live broadcasting platform for the elderly users,and improve the experience of the elderly users.展开更多
Interpersonal function is one of the three metafunctions of language. This paper investigates the interpersonal meanings in Chinese cosmetic advertising discourse from mood, modality and appraise the three aspects. Ba...Interpersonal function is one of the three metafunctions of language. This paper investigates the interpersonal meanings in Chinese cosmetic advertising discourse from mood, modality and appraise the three aspects. Based on an exploratory study of data of six typical Chinese cosmetic advertising discourses, the paper claims that the distribution of mood and modality has close link with the interpersonal meaning in advertising. The Functional Grammar and Appraisal System help to reveal the interpersonal meanings of the discourse concerned.展开更多
The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent ...The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent (Him)[trans-RuC14 (dmso-S)(im)] (NAMI-A, im=imidazole), was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.展开更多
Multi-objective optimization for the optimum shape design is introduced in aerodynamics using the Game theory. Based on the control theory, the employed optimizer and the negative feedback are used to implement the co...Multi-objective optimization for the optimum shape design is introduced in aerodynamics using the Game theory. Based on the control theory, the employed optimizer and the negative feedback are used to implement the constraints. All the constraints are satisfied implicitly and automatically in the design. Furthermore,the above methodology is combined with a formulation derived from the Game theory to treat multi-point airfoil optimization. Airfoil shapes are optimized according to various aerodynamics criteria. In the symmetric Nash game, each “player” is responsible for one criterion, and the Nash equilibrium provides a solution to the multipoint optimization. Design results confirm the efficiency of the method.展开更多
A combination of X-ray powder diffraction, thermogravimetric analysis, diffuse reflection infrared Fourier transform, and ^31p magic-angle spinning nuclear magnetic resonance techniques with density function computati...A combination of X-ray powder diffraction, thermogravimetric analysis, diffuse reflection infrared Fourier transform, and ^31p magic-angle spinning nuclear magnetic resonance techniques with density function computation was used to elucidate the products and mecha- nism of the reactions among silica, H3PO4, and NaH2PO4 during the preparation of silica supported H3PO4 and NaH2PO4 catalysts. The spectral test results indicate that besides polyphosphoric acid, silicon phosphates on silica supported H3PO4 are also formed. On silica supported NaH2PO4 only sodium polyphosphates are present. Density functional theory (DFT) simulations indicate that in the initial stage, reaction of H3PO4 with silanol groups on the silica support is more favorable than that between H3PO4 itself. In contrast, dimerization and trimerization of NaH2PO4 are predicted to be the predominant initial reactions for the silica supported NaH2PO4 catalyst.展开更多
According to the ion and molecule coexistence theory, a thermodynamic model of lead oxide activity in PbO-CaO-SiO2-FeO-Fe2O3 slag system was established at the temperature of 1273-1733 K. The activities of Pb O in sla...According to the ion and molecule coexistence theory, a thermodynamic model of lead oxide activity in PbO-CaO-SiO2-FeO-Fe2O3 slag system was established at the temperature of 1273-1733 K. The activities of Pb O in slag were calculated, and their equal activity curves were plotted. The influences of slag basicity Q, iron oxide rate R and temperature T on activity NPb O and activity coefficient γPbO were also investigated. Results show that the calculated values of γPb O are in good agreement with the reported experimental data, showing that the model can wholly embody the slag structural characteristics. NPbO departures positively from Raoult values, and increases with increasing Pb O content in slag but changes little with T. γPbO increases with increasing Q, and goes through the maximum with increasing R for basic slag(Q0.3). Results can be applied to the thermodynamic research and operational optimization of modern lead smelting technologies.展开更多
Based on density functional theory (DFT) calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene (Pc). DFT calculations reveal that there is spontaneous spin p...Based on density functional theory (DFT) calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene (Pc). DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.展开更多
The mechanical properties and the point defect energy of magnesium hydroxide(Mg(OH)2) were studied using the molecular dynamics. Moreover, the microelectronic structure of Mg(OH)2 with point defects in the bulk ...The mechanical properties and the point defect energy of magnesium hydroxide(Mg(OH)2) were studied using the molecular dynamics. Moreover, the microelectronic structure of Mg(OH)2 with point defects in the bulk and on its surface were investigated using the first principles. The simulation results indicate that Mg(OH)2 was easily modified by other cations because of its strong, favorable interstitial and substitution defects via point defect energy calculation. Mg(OH)2 can provide high-efficiency flame retardancy because of the strong OH(OH Schottky defect) or H bond(H Frenkel defect and Schottky defect). The potential model of Mg(OH)2 was established, and molecular dynamics simulation was used to investigate the relations between the crystal structure and the mechanical properties. Mg(OH)2 with special morphology such as nano-sheets was a prior consideration to maintain the composite mechanical properties. The detailed electronic structures of Mg(OH)2 with defects were determined. This work may provide theoretical guidance for choosing dopant element and reveal the element doping mechanism of Mg(OH)2.展开更多
A new type of vehicle routing problem (VRP), multiple vehicle routing problem integrated reverse logistics (MVRPRL), is studied. In this problem, there is delivery or pickup (or both) and uncertain features in t...A new type of vehicle routing problem (VRP), multiple vehicle routing problem integrated reverse logistics (MVRPRL), is studied. In this problem, there is delivery or pickup (or both) and uncertain features in the demands of the clients. The deliveries of every client as uncertain parameters are expressed as triangular fuzzy numbers. In order to describe MVRPRL, a multi-objective fuzzy programming model with credibility measure theory is constructed. Then the simulationbased tabu search algorithm combining inter-route and intra-route neighborhoods and embedded restarts are designed to solve it. Computational results show that the tabu search algorithm developed is superior to sweep algorithms and that compared with handling each on separate routes, the transportation costs can be reduced by 43% through combining pickups with deliveries.展开更多
Nonequilibrium statistical theory of fracture is a theory of fracture that macromechanical quantities can be derived from the microscopic atomic mechanism of microcrack(or microvoid)evolution kinetcs by means of noneq...Nonequilibrium statistical theory of fracture is a theory of fracture that macromechanical quantities can be derived from the microscopic atomic mechanism of microcrack(or microvoid)evolution kinetcs by means of nonequilibrium statistical physical concepts and methods. The microcrack evolution equation is the central equation in the theory.The coefficents of the equation, the microcrack growth rate and the microcrack nucleation rate,come from microscopic atomic mechanism.The solution of the equation connects with macromechanical quantities by the model of the weakest chain. All the other formulas and quantities, for instance, distribution function,fracture probability, reliability, failure rate and macromechanical quantities such as strength, toughness, life etc. and their statistical distribution function and statistical fluctuation are derived in a unified fashion and expressed by a few physical parameters. This theory can be widely applied to various kinds of fracture, such as the brittle, fatigue, delayed and environmental fracture of metals and structural ceramics. The theoretical framework of this theory is given in this paper.展开更多
We investigated the structural evolution and elecfronic properties of ConC3-/0 and ConC4-/0 (n=1-4) clusters by using mass-selected photoelectron spectroscopy and density functional theory calculations. The adiabati...We investigated the structural evolution and elecfronic properties of ConC3-/0 and ConC4-/0 (n=1-4) clusters by using mass-selected photoelectron spectroscopy and density functional theory calculations. The adiabatic and vertical detachment energies of CO1-4C3- and COl-4C4- were obtained from their photoelectron spectra. By comparing the theoretical results with the experimental data, the global minimum structures were determined. The results indicate that the carbon atoms of ConC3-/0 and ConC4-/0 (n=1-4) are separated from each other gradually with increasing number of cobalt atoms but a C2 unit still remains at n=4. It is interesting that the Co2C3- and Co2C4- anions have planar structures whereas the neutral Co2C3 and Co2C4 have linear structures with the Co atoms at two ends. The Co3C3- anion has a planar structure with a Co2C2 four-membered ring and a Co3C four-membered ring sharing a Co-Co bond, while the neutral Co3C3 is a three-dimensional structure with a C2 unit and a C atom connecting to two faces of the Co3 triangle.展开更多
Periodic density functional theory was applied to investigate the reaction mechanism for the methylation of toluene with methanol over HZSM-5.The results indicated that toluene could be methylated at its para,meta,ort...Periodic density functional theory was applied to investigate the reaction mechanism for the methylation of toluene with methanol over HZSM-5.The results indicated that toluene could be methylated at its para,meta,ortho and geminal positions via a concerted or stepwise pathway.For the concerted pathway,the calculated free energy barriers for the para,meta,ortho and geminal methylation reactions were 167,138,139 and 183 kJ/mol,respectively.For the stepwise pathway,the dehydration of methanol was found to be the rate-determining step with a free energy barrier of145 kj/mol,whereas the free energy barriers for the methylation of toluene at its para,meta,ortho and geminal positions were 127,105,106 and 114 kj/mol,respectively.Both pathways led to the formation of C8H11^+ species as important intermediates,which could back-donate a proton to the zeolite framework via a reorientation process or form gaseous products through demethylation.Methane was formed via an intramolecular hydrogen transfer reaction from a ring carbon of the C8H11^+ species to the carbon of the methyl group,with calculated energy barriers of 136,132 and134 kj/mol for the para,meta and ortho C8H11^+ species,respectively.The calculated free energy barriers for the formation of para-,meta- and ortho-xylene indicated that the formation of the para-xylene had the highest energy barrier for both pathways.展开更多
Human neurocristopathies include a number of syndromes, tumors, and dysmorphologies of neural crest (NC) stem cell derivatives. In recent years, many white spotting genes have been associated with hypopigmentary dis...Human neurocristopathies include a number of syndromes, tumors, and dysmorphologies of neural crest (NC) stem cell derivatives. In recent years, many white spotting genes have been associated with hypopigmentary disorders and deafness in neurocristopathies resulting from NC stem cell-derived melanocyte deficiency during development. These include PAX3, SOX10, MITF, SNAI2, EDNRB, EDN3, KIT, and KITL. Recent studies have revealed surprising new insights into a central role of MITF in the complex network of interacting genes in melanocyte development. In this perspective, we provide an overview of some of the current findings and explore complex functional roles of these genes during NC stem cell-derived melanocyte development.展开更多
Methyl N-phenyl carbamate(MPC), an important organic chemical, can be synthesized from aniline,CO2 and methanol. Catalyst Cu-Fe/ZrO2-SiO2 was first prepared and its catalytic performance for MPC synthesis was evaluate...Methyl N-phenyl carbamate(MPC), an important organic chemical, can be synthesized from aniline,CO2 and methanol. Catalyst Cu-Fe/ZrO2-SiO2 was first prepared and its catalytic performance for MPC synthesis was evaluated. Then the influence of solvent on the reaction path of MPC synthesis was investigated. It is found that the reaction intermediate is different with acetonitrile or methanol as a solvent. With acetonitrile as a solvent,the synthesis of MPC follows the reaction path with diphenyl urea as the intermediate, while with methanol as a solvent the reaction occurs via the reaction path with dimethyl carbonate as the intermediate. The catalytic mechanism of cooperative catalysis comprising metal sites, Lewis acid sites and Lewis base sites is proposed according to different reaction intermediates.展开更多
In terms of ecological theory, this paper makes a comprehensive analysis of the mutualism and co- evolutionary mechanism between the eco-spatial structure and socio-economic development of the urban agglomeration, and...In terms of ecological theory, this paper makes a comprehensive analysis of the mutualism and co- evolutionary mechanism between the eco-spatial structure and socio-economic development of the urban agglomeration, and maps out optimized modes of the eco-spatial structure of the urban agglomeration. The analysis is a case study of the urban agglomeration on different levels of global, national, provincial and local scales, on the basis of those conclusions are drawn: 1) Within the scope of the urban agglomeration, the cities should be reasonably sized and appropriately densified; the spatial combination of the urban agglomeration ought to be orderly, and its eco-spatial structure ought to be optimized and efficient; the relationship between the economic society and eco-spatial environment ought to be that of mutual benefit and co-evolution. 2) “The mode of corridor group network” is a certain trend evoked from the spatial structure of urban agglomeration. 3) The eco-spatial structure of urban agglomeration under “the mode of corridor group network” can further increase the environmental capacity of urban agglomeration, and is in favor of the harmonious relationship between man and nature.展开更多
基金Project(52074294)supported by the National Natural Science Foundation of ChinaProject(2022YJSNY16)supported by the Fundamental Research Funds for the Central Universities,China。
文摘Rock fracture warning is one of the significant challenges in rock mechanics.Many true triaxial and synchronous acoustic emission(AE)tests were conducted on granite samples.The investigation focused on the characteristics of AE signals preceding granite fracture,based on the critical slowing down(CSD)theory.The granite undergoes a transition from the stable phase to the fracture phase and exhibits a clear CSD phenomenon,characterized by a pronounced increase in variance and autocorrelation coefficient.The variance mutation points were found to be more identifiable and suitable as the primary criterion for predicting precursor information related to granite fracture,compared to the autocorrelation coefficient.It is noteworthy to emphasize that the CSD factor holds greater potential in elucidating the underlying mechanisms responsible for the critical transition of granite fracture,in comparison to the AE timing parameters.Furthermore,a novel multi-parameter collaborative prediction method for rock fracture was developed by comprehensively analyzing predictive information,including abnormal variation modes and the CSD factor of AE characteristic parameters.This method enhances the understanding and prediction of rock fracture-related geohazards.
文摘In the era of network live broadcasting for everyone,the development of live broadcasting platforms is also more intelligent and diversified.However,in the face of a large group of elderly users,the interface interaction design mode used is still mainly based on the interaction mode for young groups,and is not designed for elderly users.Therefore,a design method for optimizing the interaction interface of live broadcasting platform for elderly users was proposed in this study.Firstly,the case study method and Delphi expert survey method were used to determine the design needs of elderly users and the design mode was analysed.Secondly,the orthogonal design principle was used to design a test sample of the interactive interface of live broadcasting platform applicable for the elderly users,and then a user evaluation system was established to calculate the weights of the design elements using hierarchical analysis,and then the predictive relationship between the design mode of the interactive interface of live broadcasting platform and the elderly users was established by Quantitative Theory I.Finally,Genetic Algorithm was applied to generate the optimized design scheme.The results showed that the design method based on the Genetic Algorithm and the combination of Quantitative Theory can scientifically and effectively optimize the design of the interactive interface of the live broadcasting platform for the elderly users,and improve the experience of the elderly users.
文摘Interpersonal function is one of the three metafunctions of language. This paper investigates the interpersonal meanings in Chinese cosmetic advertising discourse from mood, modality and appraise the three aspects. Based on an exploratory study of data of six typical Chinese cosmetic advertising discourses, the paper claims that the distribution of mood and modality has close link with the interpersonal meaning in advertising. The Functional Grammar and Appraisal System help to reveal the interpersonal meanings of the discourse concerned.
基金This work was supported by the National Natural Science Foundation of China (No.20903027), the Natural Science Foundation of Guangdong Province (No.9452402301001941), and the Doctor Startup Fund of Guangdong Medical College (No.XB0802 and No.XB0804).
文摘The hydrolysis process of Ru(III) complex (HL)[trans-RuC14L(dmso-S)] (L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide) (1), a potential antitumor complex similar to the well-known antitumor agent (Him)[trans-RuC14 (dmso-S)(im)] (NAMI-A, im=imidazole), was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.
文摘Multi-objective optimization for the optimum shape design is introduced in aerodynamics using the Game theory. Based on the control theory, the employed optimizer and the negative feedback are used to implement the constraints. All the constraints are satisfied implicitly and automatically in the design. Furthermore,the above methodology is combined with a formulation derived from the Game theory to treat multi-point airfoil optimization. Airfoil shapes are optimized according to various aerodynamics criteria. In the symmetric Nash game, each “player” is responsible for one criterion, and the Nash equilibrium provides a solution to the multipoint optimization. Design results confirm the efficiency of the method.
文摘A combination of X-ray powder diffraction, thermogravimetric analysis, diffuse reflection infrared Fourier transform, and ^31p magic-angle spinning nuclear magnetic resonance techniques with density function computation was used to elucidate the products and mecha- nism of the reactions among silica, H3PO4, and NaH2PO4 during the preparation of silica supported H3PO4 and NaH2PO4 catalysts. The spectral test results indicate that besides polyphosphoric acid, silicon phosphates on silica supported H3PO4 are also formed. On silica supported NaH2PO4 only sodium polyphosphates are present. Density functional theory (DFT) simulations indicate that in the initial stage, reaction of H3PO4 with silanol groups on the silica support is more favorable than that between H3PO4 itself. In contrast, dimerization and trimerization of NaH2PO4 are predicted to be the predominant initial reactions for the silica supported NaH2PO4 catalyst.
基金Project(2013BAB03B05)supported by the National Key Technology R&D Program of China during the 12th Five-Year Plan Period,ChinaProject(20133BCB23018)supported by the Foundation for Young Scientist(Jinggang Star)of Jiangxi Province,ChinaProject(2012ZBAB206002)supported by the Natural Science Foundation of Jiangxi Province,China
文摘According to the ion and molecule coexistence theory, a thermodynamic model of lead oxide activity in PbO-CaO-SiO2-FeO-Fe2O3 slag system was established at the temperature of 1273-1733 K. The activities of Pb O in slag were calculated, and their equal activity curves were plotted. The influences of slag basicity Q, iron oxide rate R and temperature T on activity NPb O and activity coefficient γPbO were also investigated. Results show that the calculated values of γPb O are in good agreement with the reported experimental data, showing that the model can wholly embody the slag structural characteristics. NPbO departures positively from Raoult values, and increases with increasing Pb O content in slag but changes little with T. γPbO increases with increasing Q, and goes through the maximum with increasing R for basic slag(Q0.3). Results can be applied to the thermodynamic research and operational optimization of modern lead smelting technologies.
文摘Based on density functional theory (DFT) calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene (Pc). DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.
基金Projects(5117413820971088)supported by the National Natural Science Foundation of China+1 种基金Project(JCYJ20130329102720840)supported by Shenzhen Government’s Plan of Science and TechnologyChina
文摘The mechanical properties and the point defect energy of magnesium hydroxide(Mg(OH)2) were studied using the molecular dynamics. Moreover, the microelectronic structure of Mg(OH)2 with point defects in the bulk and on its surface were investigated using the first principles. The simulation results indicate that Mg(OH)2 was easily modified by other cations because of its strong, favorable interstitial and substitution defects via point defect energy calculation. Mg(OH)2 can provide high-efficiency flame retardancy because of the strong OH(OH Schottky defect) or H bond(H Frenkel defect and Schottky defect). The potential model of Mg(OH)2 was established, and molecular dynamics simulation was used to investigate the relations between the crystal structure and the mechanical properties. Mg(OH)2 with special morphology such as nano-sheets was a prior consideration to maintain the composite mechanical properties. The detailed electronic structures of Mg(OH)2 with defects were determined. This work may provide theoretical guidance for choosing dopant element and reveal the element doping mechanism of Mg(OH)2.
基金The National Natural Science Foundation of China(No.70772059)Youth Science and Technology Innovation Foundation of Nanjing Agriculture University(No.KJ06029)
文摘A new type of vehicle routing problem (VRP), multiple vehicle routing problem integrated reverse logistics (MVRPRL), is studied. In this problem, there is delivery or pickup (or both) and uncertain features in the demands of the clients. The deliveries of every client as uncertain parameters are expressed as triangular fuzzy numbers. In order to describe MVRPRL, a multi-objective fuzzy programming model with credibility measure theory is constructed. Then the simulationbased tabu search algorithm combining inter-route and intra-route neighborhoods and embedded restarts are designed to solve it. Computational results show that the tabu search algorithm developed is superior to sweep algorithms and that compared with handling each on separate routes, the transportation costs can be reduced by 43% through combining pickups with deliveries.
文摘Nonequilibrium statistical theory of fracture is a theory of fracture that macromechanical quantities can be derived from the microscopic atomic mechanism of microcrack(or microvoid)evolution kinetcs by means of nonequilibrium statistical physical concepts and methods. The microcrack evolution equation is the central equation in the theory.The coefficents of the equation, the microcrack growth rate and the microcrack nucleation rate,come from microscopic atomic mechanism.The solution of the equation connects with macromechanical quantities by the model of the weakest chain. All the other formulas and quantities, for instance, distribution function,fracture probability, reliability, failure rate and macromechanical quantities such as strength, toughness, life etc. and their statistical distribution function and statistical fluctuation are derived in a unified fashion and expressed by a few physical parameters. This theory can be widely applied to various kinds of fracture, such as the brittle, fatigue, delayed and environmental fracture of metals and structural ceramics. The theoretical framework of this theory is given in this paper.
文摘We investigated the structural evolution and elecfronic properties of ConC3-/0 and ConC4-/0 (n=1-4) clusters by using mass-selected photoelectron spectroscopy and density functional theory calculations. The adiabatic and vertical detachment energies of CO1-4C3- and COl-4C4- were obtained from their photoelectron spectra. By comparing the theoretical results with the experimental data, the global minimum structures were determined. The results indicate that the carbon atoms of ConC3-/0 and ConC4-/0 (n=1-4) are separated from each other gradually with increasing number of cobalt atoms but a C2 unit still remains at n=4. It is interesting that the Co2C3- and Co2C4- anions have planar structures whereas the neutral Co2C3 and Co2C4 have linear structures with the Co atoms at two ends. The Co3C3- anion has a planar structure with a Co2C2 four-membered ring and a Co3C four-membered ring sharing a Co-Co bond, while the neutral Co3C3 is a three-dimensional structure with a C2 unit and a C atom connecting to two faces of the Co3 triangle.
基金supported by the National Natural Science Foundation of China(21446003)the Specialized Research Fund for the Doctoral Program of Higher Education(20130074110018)~~
文摘Periodic density functional theory was applied to investigate the reaction mechanism for the methylation of toluene with methanol over HZSM-5.The results indicated that toluene could be methylated at its para,meta,ortho and geminal positions via a concerted or stepwise pathway.For the concerted pathway,the calculated free energy barriers for the para,meta,ortho and geminal methylation reactions were 167,138,139 and 183 kJ/mol,respectively.For the stepwise pathway,the dehydration of methanol was found to be the rate-determining step with a free energy barrier of145 kj/mol,whereas the free energy barriers for the methylation of toluene at its para,meta,ortho and geminal positions were 127,105,106 and 114 kj/mol,respectively.Both pathways led to the formation of C8H11^+ species as important intermediates,which could back-donate a proton to the zeolite framework via a reorientation process or form gaseous products through demethylation.Methane was formed via an intramolecular hydrogen transfer reaction from a ring carbon of the C8H11^+ species to the carbon of the methyl group,with calculated energy barriers of 136,132 and134 kj/mol for the para,meta and ortho C8H11^+ species,respectively.The calculated free energy barriers for the formation of para-,meta- and ortho-xylene indicated that the formation of the para-xylene had the highest energy barrier for both pathways.
基金We would like to thank Dr HeinzAmheiter (NIH/NINDS) for generously contributing to the images, and Dr Laura Baxter and Dr Yingzi Yang (NIH/NHGRI) for thoughtful comments on the manuscript. We also acknowledge the support by the National Natural Science Foundation of China (30771149) and the Intramural Research Program of the National Human Genome Research Institute, National Institutes of Health.
文摘Human neurocristopathies include a number of syndromes, tumors, and dysmorphologies of neural crest (NC) stem cell derivatives. In recent years, many white spotting genes have been associated with hypopigmentary disorders and deafness in neurocristopathies resulting from NC stem cell-derived melanocyte deficiency during development. These include PAX3, SOX10, MITF, SNAI2, EDNRB, EDN3, KIT, and KITL. Recent studies have revealed surprising new insights into a central role of MITF in the complex network of interacting genes in melanocyte development. In this perspective, we provide an overview of some of the current findings and explore complex functional roles of these genes during NC stem cell-derived melanocyte development.
基金Supported by the National Natural Science Foundation of China(20976035)the Natural Science Foundation of Tianjin City(12JCYBJC12800)the Key Basic Research Project of Applied Basic Research Plan of Hebei Province(12965642D)
文摘Methyl N-phenyl carbamate(MPC), an important organic chemical, can be synthesized from aniline,CO2 and methanol. Catalyst Cu-Fe/ZrO2-SiO2 was first prepared and its catalytic performance for MPC synthesis was evaluated. Then the influence of solvent on the reaction path of MPC synthesis was investigated. It is found that the reaction intermediate is different with acetonitrile or methanol as a solvent. With acetonitrile as a solvent,the synthesis of MPC follows the reaction path with diphenyl urea as the intermediate, while with methanol as a solvent the reaction occurs via the reaction path with dimethyl carbonate as the intermediate. The catalytic mechanism of cooperative catalysis comprising metal sites, Lewis acid sites and Lewis base sites is proposed according to different reaction intermediates.
基金Under the auspices of Key Program of the National Natural Science Foundation of China (No. 40435013)the National Natural Science Foundation of China (No. 40671049)+1 种基金the Key Research Item of Natural Sciences in Education Department of Hubei Province (No. D200625001)the MOR Project of Key Research Institute of Humanities and Social Science in University (No.04JJDZH016)
文摘In terms of ecological theory, this paper makes a comprehensive analysis of the mutualism and co- evolutionary mechanism between the eco-spatial structure and socio-economic development of the urban agglomeration, and maps out optimized modes of the eco-spatial structure of the urban agglomeration. The analysis is a case study of the urban agglomeration on different levels of global, national, provincial and local scales, on the basis of those conclusions are drawn: 1) Within the scope of the urban agglomeration, the cities should be reasonably sized and appropriately densified; the spatial combination of the urban agglomeration ought to be orderly, and its eco-spatial structure ought to be optimized and efficient; the relationship between the economic society and eco-spatial environment ought to be that of mutual benefit and co-evolution. 2) “The mode of corridor group network” is a certain trend evoked from the spatial structure of urban agglomeration. 3) The eco-spatial structure of urban agglomeration under “the mode of corridor group network” can further increase the environmental capacity of urban agglomeration, and is in favor of the harmonious relationship between man and nature.