Utilizing single atom sites doping into metal oxides to modulate their intrinsic active sites,achieving precise selectivity control in complex organic reactions,is a highly desirable yet challenging endeavor.Meanwhile...Utilizing single atom sites doping into metal oxides to modulate their intrinsic active sites,achieving precise selectivity control in complex organic reactions,is a highly desirable yet challenging endeavor.Meanwhile,identifying the active site also represents a significant obstacle,primarily due to the intricate electronic environment of single atom site doped metal oxide.Herein,a single atom Cu doped TiO_(2)catalyst(Cu_(1)-TiO_(2)) is prepared via a simple“colloid-acid treatment”strategy,which switches aniline oxidation selectivity of TiO_(2) from azoxybenzene to nitrosobenzene,without using additives or changing solvent,while other metal or nonmetal doped TiO_(2) did not possess.Comprehensive mechanistic investigations and DFT calculations unveil that Ti-O active site is responsible for triggering the aniline to form a new PhNOH intermediate,two PhNOH condense to azoxybenzene over TiO_(2) catalyst.As for Cu_(1)-TiO_(2),the charge-specific distribution between the isolated Cu and TiO_(2) generates unique Cu_(1)-O-Ti hybridization structure with nine catalytic active sites,eight of them make PhNOH take place spontaneous dissociation to produce nitrosobenzene.This work not only unveils a new mechanistic pathway featuring the PhNOH intermediate in aniline oxidation for the first time but also presents a novel approach for constructing single-atom doped metal oxides and exploring their intricate active sites.展开更多
The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theo...The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theory with the B3LYP and BhandHLYP methods. The optimized geometries of neutral, radical cation, radical and anion forms were obtained at the B3LYP/6-31G（d） level, in which it was found that all the most stable conformations contain intramolecular hydrogen bonds. The same results were obtained from the MP2 method. The homolytic O-H bond dissociation enthalpy and the adiabatic ionization potential of neutral and anion forms for the three new antioxidants and adiabatic electron affinity and H-atom affinity for hydroxyl radical, superoxide anion radical, and hydrogen peroxide radical were determined both in gas phase and in aqueous solution using IEF-PCM and CPCM model with UAHF or Bondi cavity. The antioxidant activities and reactive oxygen species scavenging mechanisms were then discussed, and the results obtained from different methods are consistent. Furthermore, the antioxidant activities are consistent with the experimental findings of the compounds under investigation.展开更多
Inconsistencies or conflicts appearing in the integration of ontologies and general rules are handled by applying prioritizing and updating. First, a prioritized knowledge base is obtained by weighting information wei...Inconsistencies or conflicts appearing in the integration of ontologies and general rules are handled by applying prioritizing and updating. First, a prioritized knowledge base is obtained by weighting information weight. Then, based on the idea ＂abandoning the old for the new＂, the weight of each rule is greater than that of the information in ontologies. If ontologies conflict with general rules, then a new knowledge-base without any inconsistency or conflict is obtained by using rules with big weight updating information in ontologies with small weight. Thus, current logic programming solvers and description logic reasoners are employed to implement the reasoning services, such as querying etc. Updating based on prioritizing is more suitable for handling inconsistencies than other approaches to introducing non-standard semantics if knowledge bases are dynamically evolving. Moreover, a consistent knowledge base can be always maintained in the dynamical environment by updating outdated information with new information based on weighting. Finally, this approach to dealing with inconsistencies is feasibly exemplified.展开更多
There are two popular aesthetic trends in Europe in the 17th and the 18th centuries. The first one is continental rationalism which holds that people＇ s knowledge comes from inborn rationality. The other one is Briti...There are two popular aesthetic trends in Europe in the 17th and the 18th centuries. The first one is continental rationalism which holds that people＇ s knowledge comes from inborn rationality. The other one is British empiricism.展开更多
Based on investigations of 112 Chinese firms and studies on foreign leading corporations, a theoretical framework of dynamic capabilities based strategy innovation (SI) is put forward. Several large firms in China wi...Based on investigations of 112 Chinese firms and studies on foreign leading corporations, a theoretical framework of dynamic capabilities based strategy innovation (SI) is put forward. Several large firms in China winning through SI were studied empirically. This paper complements previous publications on the theories of innovation and strategy. This work's findings will be useful for managers interested in our approach, which highlights the importance of SI and focuses on and points out the major pitfalls in the innovation processes. Implementing the dynamic capabilities based strategy innovation can effectively cultivate and develop core competences of corporations. It is concluded that implementing SI is the only path for Chinese enterprise growth in the intensified competition in the knowledge economy.展开更多
Assessing the adsorption properties of nanoporous materials and determining their structural characterization is critical for progressing the use of such materials for many applications, including gas storage. Gas ads...Assessing the adsorption properties of nanoporous materials and determining their structural characterization is critical for progressing the use of such materials for many applications, including gas storage. Gas adsorption can he used for this characterization because it assesses a broad range of pore sizes, from micropore to mesopore. In the past 20 years, key developments have been achieved both in the knowledge of the adsorption and phase behavior of fluids in ordered nanoporous materials and in the creation and advancement of state-of-the-art approaches based on statistical mechanics, such as molecular sim- ulation and density functional theory. Together with high-resolution experimental procedures for the adsorption of suhcritical and supercritical fluids, this has led to significant advances in physical adsorp- tion textural characterization. In this short, selective review paper, we discuss a few important and central features of the underlying adsorption mechanisms of fluids in a variety of nanoporous materials with well-defined pore structure. The significance of these features for advancing physical adsorption charac- terization and gas storage applications is also discussed.展开更多
Clinical data have strong features of complexity and multi-disciplinarity. Clinical data are generated both from the documentation of physicians＇ interactions with the patient and by diagnostic systems. During the ca...Clinical data have strong features of complexity and multi-disciplinarity. Clinical data are generated both from the documentation of physicians＇ interactions with the patient and by diagnostic systems. During the care process, a number of different actors and roles （physicians, specialists, nurses, etc.） have the need to access patient data and document clinical activities in different moments and settings. Thus, data sharing and flexible aggregation based on different users＇ needs have become more and more important for supporting continuity of care at home, at hospitals, at outpatient clinics. In this paper, the authors identify and describe needs and challenges for patient data management at provider level and regional- （or inter-organizational-） level, because nowadays sharing patient data is needed to improve continuity and quality of care. For each level, the authors describe state-of-the-art Information and Communication Technology solutions to collect, manage, aggregate and share patient data. For each level some examples of best practices and solution scenarios being implemented in the Italian Healthcare setting are described as well.展开更多
Billets of A356 aluminum alloy were treated using ultrasonic vibrations during solidification.The billets were reheated to the semisolid state at different routes to optimize the procedure.Billets were,then,thixocast ...Billets of A356 aluminum alloy were treated using ultrasonic vibrations during solidification.The billets were reheated to the semisolid state at different routes to optimize the procedure.Billets were,then,thixocast using a die casting machine.The results showed that the ultrasonic-treated billets exhibited finely distributed α（Al） globules after reheating and thixocasting.The thixocast ultrasonic-treated billets showed higher ultimate tensile strength and elongation compared with the untreated billets.Moreover,the thixocast parts showed a tendency to ductile fracture under tension when made from ultrasonic-treated billets,while those made of untreated billets showed brittle fracture with obvious straight facets.These results revealed the feasibility and competence of ultrasonic melt treatment as a potential route for preparing billets for thixocasting.展开更多
Background： The parent-to-child influences can be adaptive and contribute to the optimal psychological well-being and positive perception of the athlete. Contrary to the healthy parental involvement, a family can als...Background： The parent-to-child influences can be adaptive and contribute to the optimal psychological well-being and positive perception of the athlete. Contrary to the healthy parental involvement, a family can also have negative effects on an athlete development. The purpose of this study was to determine gender, father involvement, and mother involvement differences in the psychological profiles of collegiate freshmen athletes as measured by perfectionism, physical self-concept, and psychological well-being. Methods： Eighty-two male and 73 female collegiate freshmen responded to self-reported measures of family involvement, perfectionism, physical self-concept, and psychological well-being. Three separate 2 x 2 x 2 （gender x mother involvement x father involvement） factorial multivariate analysis of variance （MANOVAs） were carried out on the respective subscales from the reported measures. Results： There were significant differences for gender as well as father involvement in perfectionism （p 〈 0.01）. Freshmen females had lower concern over mistakes, and greater levels of organization as well as planfulness than males. Furthermore, freshmen athletes with high involved fathers showed greater levels of high standards for others as well as organization. Conclusion： Father involvement and mother involvement impact perfectionism, physical self-concept, and psychological well-being. perspective. extends through the freshmen year in college as shown in the athletes＇ Future research should develop better measures and utilize a family systems Copyright @ 2012, Shanghai University of Sport. Production and hosting by Elsevier B.V. All rights reserved展开更多
Faba bean is self- and cross-fertilized species. The consequences of self-fertilization are important factors determining the germplasm management in such species with levels of heterogeneity and heterozygsity. Effect...Faba bean is self- and cross-fertilized species. The consequences of self-fertilization are important factors determining the germplasm management in such species with levels of heterogeneity and heterozygsity. Effects of self-fertilization on floral, yield and yield components characters were evaluated by comparing two levels of selfing, produced in bee-proof cages, in open-pollination at two locations in Sudan. Selfing process results in no significant differences in yield and yield components within each cultivar. Autofertile lines with reduced partial dependence on insects for seed set could be produced. Spatial isolation should be used to maintain the genetic purity of such lines. An alternate strategy for entries multiplication should focus on increasing heterozygosity and the maintenance of cross-fertilization inside the entries to prevent contamination with foreign pollens. Our results follow the previous knowledge on faba bean genetic resources conservation and management.展开更多
This paper describes a new, highly modular, simulation tool named ＂PVLab＂ and developed by the GREMAN laboratory. It is designed to assist the designer in the sizing ofPV （photovoltaic） installations. The programm...This paper describes a new, highly modular, simulation tool named ＂PVLab＂ and developed by the GREMAN laboratory. It is designed to assist the designer in the sizing ofPV （photovoltaic） installations. The programming structure and physical models implemented within this tool are described, and several case studies are proposed to highlight its relevance. The predicted yearly electrical energy production of grid-connected PV plants is discussed. In particular, the predicted performance of such plants is compared with that given by the PVsyst software. PVLab has a high level of flexibility, allowing its physical models and databases （e.g., meteorological data） to be modified according to the user＇s needs. This is made possible through the use of expertise applied to all of the computing steps, and to the MATLAB development environment. The user＇s ability to control the source code itself will allow much greater progress to be made in the field of renewable energy applications than with PVsyst, which is currently the commercial reference.展开更多
As administration ofblogs is one of the most popular activities on the Internet currently, topics related to blogs have also become a favorite subject in daily life. Questions like what ways can be used to show end-us...As administration ofblogs is one of the most popular activities on the Internet currently, topics related to blogs have also become a favorite subject in daily life. Questions like what ways can be used to show end-users＇ or designers＇ internal knowledge to find out their needs, what methods can be applied to analysis of the process, etc., have not been answered yet. Therefore, how to analyze the tacit knowledge and grasp the true demand of users is one of the major issues to be solved in empathic design. The purpose of this research is to examine the difference of whether the ＂comparison table of schema changes for users at three points of time＂ was taken into consideration or not in an empathic design brainstorming meeting. The tests consist of the experimental group and the control group. The former did not refer to the comparison table; however, the latter used it for discussion. The result indicates this comparison table helped the control group significantly in presenting an ultimate blog design of innovative ideas展开更多
文摘Utilizing single atom sites doping into metal oxides to modulate their intrinsic active sites,achieving precise selectivity control in complex organic reactions,is a highly desirable yet challenging endeavor.Meanwhile,identifying the active site also represents a significant obstacle,primarily due to the intricate electronic environment of single atom site doped metal oxide.Herein,a single atom Cu doped TiO_(2)catalyst(Cu_(1)-TiO_(2)) is prepared via a simple“colloid-acid treatment”strategy,which switches aniline oxidation selectivity of TiO_(2) from azoxybenzene to nitrosobenzene,without using additives or changing solvent,while other metal or nonmetal doped TiO_(2) did not possess.Comprehensive mechanistic investigations and DFT calculations unveil that Ti-O active site is responsible for triggering the aniline to form a new PhNOH intermediate,two PhNOH condense to azoxybenzene over TiO_(2) catalyst.As for Cu_(1)-TiO_(2),the charge-specific distribution between the isolated Cu and TiO_(2) generates unique Cu_(1)-O-Ti hybridization structure with nine catalytic active sites,eight of them make PhNOH take place spontaneous dissociation to produce nitrosobenzene.This work not only unveils a new mechanistic pathway featuring the PhNOH intermediate in aniline oxidation for the first time but also presents a novel approach for constructing single-atom doped metal oxides and exploring their intricate active sites.
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.20902056 and No.20973108）, the Innovation Foundation of Shanghai University, and the Leading Academic Discipline Project of Shanghai Municipal Education Commission （No.J50101）.
文摘The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theory with the B3LYP and BhandHLYP methods. The optimized geometries of neutral, radical cation, radical and anion forms were obtained at the B3LYP/6-31G（d） level, in which it was found that all the most stable conformations contain intramolecular hydrogen bonds. The same results were obtained from the MP2 method. The homolytic O-H bond dissociation enthalpy and the adiabatic ionization potential of neutral and anion forms for the three new antioxidants and adiabatic electron affinity and H-atom affinity for hydroxyl radical, superoxide anion radical, and hydrogen peroxide radical were determined both in gas phase and in aqueous solution using IEF-PCM and CPCM model with UAHF or Bondi cavity. The antioxidant activities and reactive oxygen species scavenging mechanisms were then discussed, and the results obtained from different methods are consistent. Furthermore, the antioxidant activities are consistent with the experimental findings of the compounds under investigation.
基金The National Natural Science Foundation of China (No60973003)
文摘Inconsistencies or conflicts appearing in the integration of ontologies and general rules are handled by applying prioritizing and updating. First, a prioritized knowledge base is obtained by weighting information weight. Then, based on the idea ＂abandoning the old for the new＂, the weight of each rule is greater than that of the information in ontologies. If ontologies conflict with general rules, then a new knowledge-base without any inconsistency or conflict is obtained by using rules with big weight updating information in ontologies with small weight. Thus, current logic programming solvers and description logic reasoners are employed to implement the reasoning services, such as querying etc. Updating based on prioritizing is more suitable for handling inconsistencies than other approaches to introducing non-standard semantics if knowledge bases are dynamically evolving. Moreover, a consistent knowledge base can be always maintained in the dynamical environment by updating outdated information with new information based on weighting. Finally, this approach to dealing with inconsistencies is feasibly exemplified.
文摘There are two popular aesthetic trends in Europe in the 17th and the 18th centuries. The first one is continental rationalism which holds that people＇ s knowledge comes from inborn rationality. The other one is British empiricism.
文摘Based on investigations of 112 Chinese firms and studies on foreign leading corporations, a theoretical framework of dynamic capabilities based strategy innovation (SI) is put forward. Several large firms in China winning through SI were studied empirically. This paper complements previous publications on the theories of innovation and strategy. This work's findings will be useful for managers interested in our approach, which highlights the importance of SI and focuses on and points out the major pitfalls in the innovation processes. Implementing the dynamic capabilities based strategy innovation can effectively cultivate and develop core competences of corporations. It is concluded that implementing SI is the only path for Chinese enterprise growth in the intensified competition in the knowledge economy.
文摘Assessing the adsorption properties of nanoporous materials and determining their structural characterization is critical for progressing the use of such materials for many applications, including gas storage. Gas adsorption can he used for this characterization because it assesses a broad range of pore sizes, from micropore to mesopore. In the past 20 years, key developments have been achieved both in the knowledge of the adsorption and phase behavior of fluids in ordered nanoporous materials and in the creation and advancement of state-of-the-art approaches based on statistical mechanics, such as molecular sim- ulation and density functional theory. Together with high-resolution experimental procedures for the adsorption of suhcritical and supercritical fluids, this has led to significant advances in physical adsorp- tion textural characterization. In this short, selective review paper, we discuss a few important and central features of the underlying adsorption mechanisms of fluids in a variety of nanoporous materials with well-defined pore structure. The significance of these features for advancing physical adsorption charac- terization and gas storage applications is also discussed.
文摘Clinical data have strong features of complexity and multi-disciplinarity. Clinical data are generated both from the documentation of physicians＇ interactions with the patient and by diagnostic systems. During the care process, a number of different actors and roles （physicians, specialists, nurses, etc.） have the need to access patient data and document clinical activities in different moments and settings. Thus, data sharing and flexible aggregation based on different users＇ needs have become more and more important for supporting continuity of care at home, at hospitals, at outpatient clinics. In this paper, the authors identify and describe needs and challenges for patient data management at provider level and regional- （or inter-organizational-） level, because nowadays sharing patient data is needed to improve continuity and quality of care. For each level, the authors describe state-of-the-art Information and Communication Technology solutions to collect, manage, aggregate and share patient data. For each level some examples of best practices and solution scenarios being implemented in the Italian Healthcare setting are described as well.
文摘Billets of A356 aluminum alloy were treated using ultrasonic vibrations during solidification.The billets were reheated to the semisolid state at different routes to optimize the procedure.Billets were,then,thixocast using a die casting machine.The results showed that the ultrasonic-treated billets exhibited finely distributed α（Al） globules after reheating and thixocasting.The thixocast ultrasonic-treated billets showed higher ultimate tensile strength and elongation compared with the untreated billets.Moreover,the thixocast parts showed a tendency to ductile fracture under tension when made from ultrasonic-treated billets,while those made of untreated billets showed brittle fracture with obvious straight facets.These results revealed the feasibility and competence of ultrasonic melt treatment as a potential route for preparing billets for thixocasting.
文摘Background： The parent-to-child influences can be adaptive and contribute to the optimal psychological well-being and positive perception of the athlete. Contrary to the healthy parental involvement, a family can also have negative effects on an athlete development. The purpose of this study was to determine gender, father involvement, and mother involvement differences in the psychological profiles of collegiate freshmen athletes as measured by perfectionism, physical self-concept, and psychological well-being. Methods： Eighty-two male and 73 female collegiate freshmen responded to self-reported measures of family involvement, perfectionism, physical self-concept, and psychological well-being. Three separate 2 x 2 x 2 （gender x mother involvement x father involvement） factorial multivariate analysis of variance （MANOVAs） were carried out on the respective subscales from the reported measures. Results： There were significant differences for gender as well as father involvement in perfectionism （p 〈 0.01）. Freshmen females had lower concern over mistakes, and greater levels of organization as well as planfulness than males. Furthermore, freshmen athletes with high involved fathers showed greater levels of high standards for others as well as organization. Conclusion： Father involvement and mother involvement impact perfectionism, physical self-concept, and psychological well-being. perspective. extends through the freshmen year in college as shown in the athletes＇ Future research should develop better measures and utilize a family systems Copyright @ 2012, Shanghai University of Sport. Production and hosting by Elsevier B.V. All rights reserved
文摘Faba bean is self- and cross-fertilized species. The consequences of self-fertilization are important factors determining the germplasm management in such species with levels of heterogeneity and heterozygsity. Effects of self-fertilization on floral, yield and yield components characters were evaluated by comparing two levels of selfing, produced in bee-proof cages, in open-pollination at two locations in Sudan. Selfing process results in no significant differences in yield and yield components within each cultivar. Autofertile lines with reduced partial dependence on insects for seed set could be produced. Spatial isolation should be used to maintain the genetic purity of such lines. An alternate strategy for entries multiplication should focus on increasing heterozygosity and the maintenance of cross-fertilization inside the entries to prevent contamination with foreign pollens. Our results follow the previous knowledge on faba bean genetic resources conservation and management.
文摘This paper describes a new, highly modular, simulation tool named ＂PVLab＂ and developed by the GREMAN laboratory. It is designed to assist the designer in the sizing ofPV （photovoltaic） installations. The programming structure and physical models implemented within this tool are described, and several case studies are proposed to highlight its relevance. The predicted yearly electrical energy production of grid-connected PV plants is discussed. In particular, the predicted performance of such plants is compared with that given by the PVsyst software. PVLab has a high level of flexibility, allowing its physical models and databases （e.g., meteorological data） to be modified according to the user＇s needs. This is made possible through the use of expertise applied to all of the computing steps, and to the MATLAB development environment. The user＇s ability to control the source code itself will allow much greater progress to be made in the field of renewable energy applications than with PVsyst, which is currently the commercial reference.
文摘As administration ofblogs is one of the most popular activities on the Internet currently, topics related to blogs have also become a favorite subject in daily life. Questions like what ways can be used to show end-users＇ or designers＇ internal knowledge to find out their needs, what methods can be applied to analysis of the process, etc., have not been answered yet. Therefore, how to analyze the tacit knowledge and grasp the true demand of users is one of the major issues to be solved in empathic design. The purpose of this research is to examine the difference of whether the ＂comparison table of schema changes for users at three points of time＂ was taken into consideration or not in an empathic design brainstorming meeting. The tests consist of the experimental group and the control group. The former did not refer to the comparison table; however, the latter used it for discussion. The result indicates this comparison table helped the control group significantly in presenting an ultimate blog design of innovative ideas
