Theoretical study on the electronic structures and related properties of 2,2,6,6-tetramethyl- l-piperidinyloxy (TEMPO) and its cationic lipid derivates in the charge/discharge processes has been carried out using th...Theoretical study on the electronic structures and related properties of 2,2,6,6-tetramethyl- l-piperidinyloxy (TEMPO) and its cationic lipid derivates in the charge/discharge processes has been carried out using the density functional theory (DFT) at the (U)B3LYP/6-31G(d,p) or 6-31+G(d,p) level. The changes and regularities of geometric and electronic properties of these compounds in the charge/discharge processes were revealed in detail. The compu- tational results show that the substitute group plays a very important role in the electronic structures and related properties of TEMPOs during the charge/discharge processes. It is very interesting to find that after getting an electron, TEMPO is more stable in singlet state but the lipid is more stable in triplet state. For TEMPO, both the charge and the discharge processes greatly influence the electronic properties of N and O atoms of the radical part. For the cationic lipid, the discharge process mainly influences the pyridinium head and the charge process mainly influences the free radical head. Moreover, the solvent effect plays an important role in some bond lengths and the charge population of the free radical head. In addition, the UV-Vis absorption spectra simulated using TDDFT at the 6-31G(d,p) with the experimental ones. of TEMPO and the lipid were calculated and or 6-31+G(d,p) level, in satisfying agreement展开更多
Subsurface flow is a prominent runoff process in sloping lands of purple soil in the upper Yangtze River basin.However,it remains difficult to identify and quantify.In this study,in situ runoff experimental plots were...Subsurface flow is a prominent runoff process in sloping lands of purple soil in the upper Yangtze River basin.However,it remains difficult to identify and quantify.In this study,in situ runoff experimental plots were used to measure soil moisture dynamics using an array of time domain reflectometry(TDR) together with overland flow and subsurface flow using isolated collecting troughs.Frequency of preferential flow during rainfall events and the controls of subsurface flow processes were investigated through combined analysis of soil properties,topography,rainfall intensity,initial wetness,and tillage.Results showed that subsurface flow was ubiquitous in purple soil profiles due to welldeveloped macropores,especially in surface soils while frequency of preferential flow occurrence was very low(only 2 cases in plot C) during all 22 rainfall events.Dry antecedent moisture conditions promoted the occurrence of preferential flow.However,consecutive real-time monitoring of soil moisture at different depths and various slope positions implied the possible occurrence of multiple subsurface lateral flows during intensive storms.Rainfall intensity,tillage operation,and soil properties were recognized as main controls of subsurface flow in the study area,which allows the optimization of management practices for alleviating adverse environmental effects of subsurface flow in the region.展开更多
In this work, property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints. Using this methodol...In this work, property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints. Using this methodology, the process design problem is solved to identify the property targets corresponding to the desired process performance. A significant advantage of the developed methodology is that for problems that can be satisfactorily described by only three properties, the process and molecular design problems can be simultaneously solved visually on a ternary diagram, irrespective of how many molecular fragments are included in the search space. On the ternary cluster diagram, the target properties are represented as individual points if given as discrete values or as a region if given as intervals. The structure and identity of candidate components is then identified by combining or "mixing" molecular fragments until the resulting properties match the targets.展开更多
In this paper, a novel approach termed process goose queue (PGQ) is suggested to deal with real-time optimization (RTO) of chemical plants. Taking advantage of the ad-hoc structure of PGQ which imitates biologic natur...In this paper, a novel approach termed process goose queue (PGQ) is suggested to deal with real-time optimization (RTO) of chemical plants. Taking advantage of the ad-hoc structure of PGQ which imitates biologic nature of flying wild geese, a chemical plant optimization problem can be re-formulated as a combination of a multi-layer PGQ and a PGQ-Objective according to the relationship among process variables involved in the objective and constraints. Subsequently, chemical plant RTO solutions are converted into coordination issues among PGQs which could be dealt with in a novel way. Accordingly, theoretical definitions, adjustment rule and implementing procedures associated with the approach are explicitly introduced together with corresponding enabling algorithms. Finally, an exemplary chemical plant is employed to demonstrate the feasibility and validity of the contribution.展开更多
The oxidation heat of coal is the direct reason leading to coal spontaneous combustion. When coal is exposed in oxygen atmosphere, the physical adsorption and chemisorption happened, and then which resulting chemical ...The oxidation heat of coal is the direct reason leading to coal spontaneous combustion. When coal is exposed in oxygen atmosphere, the physical adsorption and chemisorption happened, and then which resulting chemical reaction followed heat between coal and oxygen. Owing to the complexity and uncertain of molecular structure of coal,it was only reduced that bridge bonds, side chains and O 2 containing functional groups in coal may be prone to oxidation in last year, but not to deeply investigate into the structures and the type of the active radicals. In this paper, according to the last achievements in coal structure research, the hypomethylether bond, hypoalkyl bond of α carbon atom with hydroxyl and α carbon atom with hypomethy side chain and hypomethyl bonds linking up two aromatic hydrocarbon in bridge bonds, and methoxy,aldehyde and alkyls of α carbon atom with hydroxy in side bonds are inferred to be free radical easily to lead to oxidize coal under the ambient temperature and pressure. The order from strong to weak of oxide activation of the seven surface active groups is aldehyde side chains, hypomethylether bonds, hypoalkyl bonds of α carbon atom with hydroxyl, hypoalkyl bonds of α carbon atom with hypomethyl, hypomethyl bonds linking up two aromatic hydrocarbon,methoxy, alkyls side chains of α carbon atom with hydroxyl. Because of the two unsaturated molecular tracks of O 2, unpaired electron clouds of the part of surface active groups of coal enter molecular tracks of O 2 to lead to chemisorb on the conjugate effect and induced effect of surface active groups, and then chemical reaction followed heat happens in them. On the basis of change of bond energy, weighted average method is adopted to count the reaction heat value of each mol CO,CO 2 and H 2O. The property of coal spontaneous combustion is different for the different number and oxidability of the active structure in the coal resulting in the different oxidation heat.展开更多
Physicochemical properties of banana flour (BF) were studied in two varieties (Cavendish and Dream) and two stages of ripeness (green and ripe). BF's were analyzed for pH, total soluble solids (TSS), water ho...Physicochemical properties of banana flour (BF) were studied in two varieties (Cavendish and Dream) and two stages of ripeness (green and ripe). BF's were analyzed for pH, total soluble solids (TSS), water holding capacity (WHC) and oil holding capacity (OHC) at 40℃, 60 ℃ and 80 ℃, color values L*, a* and b*, back extrusion force and viscosity. Physicochemical data were analyzed by Multivariate Analysis of Variance, discriminant analysis and cluster analysis. All statistical analyses showed that physicochemical properties of BF prepared from different variety and stage of ripeness were different from each other. Viscosity, WHC40, WHC60 and TSS were recommended methods for discrimination between banana flour prepared from the two varieties, whilst viscosity, WHC60 and WHC80 were suggested for differentiation of banana flour prepared using green and ripe banana.展开更多
The physical characteristics and microstructure of the fluoride film formed during activation were investigated using SEM,XPS and SAM,and its stability in electroless nickel(EN) bath was analyzed.The effects of the fl...The physical characteristics and microstructure of the fluoride film formed during activation were investigated using SEM,XPS and SAM,and its stability in electroless nickel(EN) bath was analyzed.The effects of the fluoride film on EN deposition were studied additionally.The results show that the fluoride film on magnesium alloys is a kind of porous film composed of MgF2 with thickness of 1.6-3.2 μm.The composition of the activation bath and pretreatment of EN processing have influence on the composition of the fluoride film.The fluoride is stable and dissolves little in EN bath;as a result,the fluoride film can protect magnesium substrate from the corrosion of EN bath.The composition of fluoride determines the initial deposition of EN and part of the fluoride film finally exists as inclusion in EN coating.展开更多
Objective:There were studies evaluating advanced nursing practice independently in the mainland and Hong Kong Special Administrative Region of China,but there was no attempt to make a comparison of practice between th...Objective:There were studies evaluating advanced nursing practice independently in the mainland and Hong Kong Special Administrative Region of China,but there was no attempt to make a comparison of practice between them.This study employed a case study method to examine and compare advanced nursing practice in Hong Kong and Guangzhou.Method:Purposive sampling method was used to recruit 24 advanced practice nurses(APN)who came from the specialty of medical,surgical and pediatric in Hong Kong and Guangzhou.A questionnaire survey and semi-structured interview were conducted to solicit quantitative and qualitative data for exploring the structure-process-outcome of advanced nursing practice.The structure component explored the factors influencing advanced nursing practice.The process part examined APN role components and illustrations of exemplary advanced nursing practice.The outcomes described outcome indicators that best reflected advanced nursing practice.Findings:Findings revealed that in the structure domain,APN education and career development,team approach in healthcare,and support from management,physicians and professional associations were important contextual factors for APN development in both cities.For the process domain,participants had at least 80%of their time practicing independently/interdependently and were engaged in APN activities including direct/indirect patient care,research/project work,initiation of staff and patient protocols.All participants demonstrated competencies with impacts on patient,service and profession in their description of exemplary practice.Participants from both cities ranked patient-related outcomes as top indicators for their advanced nursing practice.Conclusion:This study has revealed that APNs in Guangzhou and Hong Kong shared similar work involvement and impacts and their demonstrated competencies were on par with international counterparts.Continued efforts need to be put in establishing formal APN education,clear clinical career pathway and title protection to empower nurses to provide optimal care to the fullest extent that they are prepared for.展开更多
The basic-nitrogen aromatic compounds in feedstocks and liquid products from the micro-reactor and soluble components of coke obtained during fluid catalytic cracking (FCC) process were analyzed by the micro-electro...The basic-nitrogen aromatic compounds in feedstocks and liquid products from the micro-reactor and soluble components of coke obtained during fluid catalytic cracking (FCC) process were analyzed by the micro-electrospray ioniza- tion (ESI) 9.4T Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) with an average mass resolving power of 300 000 at a mass range of 100--1 200. The analytical results revealed that the coker gas oil (CGO) contained a higher abundance of basic-nitrogen aromatic compounds with the type of-SN to -9N compared with those in deasphalted oil (DAO) and mixed FCC feedstock. After catalytic cracking, the abundance of lowly condensed basic-nitrogen aromatic compounds was much less than those of highly condensed aromatics in the liquid products, with the carbon number mainly ranging from 6 to 25 and the average carbon number of the side-chains equating to 1--5. On the contrary, with respect to the soluble components of coke, the abundance of lowly condensed basic-nitrogen aromatic compounds was more than those of highly condensed aromatics, and the carbon number ranged from 12 to 30, which was much smaller than that of the mixed FCC feedstock but slightly larger than that of the cracked liquid products. These results have provided some fundamental information on FCC process.展开更多
文摘Theoretical study on the electronic structures and related properties of 2,2,6,6-tetramethyl- l-piperidinyloxy (TEMPO) and its cationic lipid derivates in the charge/discharge processes has been carried out using the density functional theory (DFT) at the (U)B3LYP/6-31G(d,p) or 6-31+G(d,p) level. The changes and regularities of geometric and electronic properties of these compounds in the charge/discharge processes were revealed in detail. The compu- tational results show that the substitute group plays a very important role in the electronic structures and related properties of TEMPOs during the charge/discharge processes. It is very interesting to find that after getting an electron, TEMPO is more stable in singlet state but the lipid is more stable in triplet state. For TEMPO, both the charge and the discharge processes greatly influence the electronic properties of N and O atoms of the radical part. For the cationic lipid, the discharge process mainly influences the pyridinium head and the charge process mainly influences the free radical head. Moreover, the solvent effect plays an important role in some bond lengths and the charge population of the free radical head. In addition, the UV-Vis absorption spectra simulated using TDDFT at the 6-31G(d,p) with the experimental ones. of TEMPO and the lipid were calculated and or 6-31+G(d,p) level, in satisfying agreement
基金by the Natural Science Foundation of China (Grant No. 40801101)
文摘Subsurface flow is a prominent runoff process in sloping lands of purple soil in the upper Yangtze River basin.However,it remains difficult to identify and quantify.In this study,in situ runoff experimental plots were used to measure soil moisture dynamics using an array of time domain reflectometry(TDR) together with overland flow and subsurface flow using isolated collecting troughs.Frequency of preferential flow during rainfall events and the controls of subsurface flow processes were investigated through combined analysis of soil properties,topography,rainfall intensity,initial wetness,and tillage.Results showed that subsurface flow was ubiquitous in purple soil profiles due to welldeveloped macropores,especially in surface soils while frequency of preferential flow occurrence was very low(only 2 cases in plot C) during all 22 rainfall events.Dry antecedent moisture conditions promoted the occurrence of preferential flow.However,consecutive real-time monitoring of soil moisture at different depths and various slope positions implied the possible occurrence of multiple subsurface lateral flows during intensive storms.Rainfall intensity,tillage operation,and soil properties were recognized as main controls of subsurface flow in the study area,which allows the optimization of management practices for alleviating adverse environmental effects of subsurface flow in the region.
基金the US NSF CAREER Program (CTS-0546925)in part through a travel grant (0647113)
文摘In this work, property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints. Using this methodology, the process design problem is solved to identify the property targets corresponding to the desired process performance. A significant advantage of the developed methodology is that for problems that can be satisfactorily described by only three properties, the process and molecular design problems can be simultaneously solved visually on a ternary diagram, irrespective of how many molecular fragments are included in the search space. On the ternary cluster diagram, the target properties are represented as individual points if given as discrete values or as a region if given as intervals. The structure and identity of candidate components is then identified by combining or "mixing" molecular fragments until the resulting properties match the targets.
文摘In this paper, a novel approach termed process goose queue (PGQ) is suggested to deal with real-time optimization (RTO) of chemical plants. Taking advantage of the ad-hoc structure of PGQ which imitates biologic nature of flying wild geese, a chemical plant optimization problem can be re-formulated as a combination of a multi-layer PGQ and a PGQ-Objective according to the relationship among process variables involved in the objective and constraints. Subsequently, chemical plant RTO solutions are converted into coordination issues among PGQs which could be dealt with in a novel way. Accordingly, theoretical definitions, adjustment rule and implementing procedures associated with the approach are explicitly introduced together with corresponding enabling algorithms. Finally, an exemplary chemical plant is employed to demonstrate the feasibility and validity of the contribution.
文摘The oxidation heat of coal is the direct reason leading to coal spontaneous combustion. When coal is exposed in oxygen atmosphere, the physical adsorption and chemisorption happened, and then which resulting chemical reaction followed heat between coal and oxygen. Owing to the complexity and uncertain of molecular structure of coal,it was only reduced that bridge bonds, side chains and O 2 containing functional groups in coal may be prone to oxidation in last year, but not to deeply investigate into the structures and the type of the active radicals. In this paper, according to the last achievements in coal structure research, the hypomethylether bond, hypoalkyl bond of α carbon atom with hydroxyl and α carbon atom with hypomethy side chain and hypomethyl bonds linking up two aromatic hydrocarbon in bridge bonds, and methoxy,aldehyde and alkyls of α carbon atom with hydroxy in side bonds are inferred to be free radical easily to lead to oxidize coal under the ambient temperature and pressure. The order from strong to weak of oxide activation of the seven surface active groups is aldehyde side chains, hypomethylether bonds, hypoalkyl bonds of α carbon atom with hydroxyl, hypoalkyl bonds of α carbon atom with hypomethyl, hypomethyl bonds linking up two aromatic hydrocarbon,methoxy, alkyls side chains of α carbon atom with hydroxyl. Because of the two unsaturated molecular tracks of O 2, unpaired electron clouds of the part of surface active groups of coal enter molecular tracks of O 2 to lead to chemisorb on the conjugate effect and induced effect of surface active groups, and then chemical reaction followed heat happens in them. On the basis of change of bond energy, weighted average method is adopted to count the reaction heat value of each mol CO,CO 2 and H 2O. The property of coal spontaneous combustion is different for the different number and oxidability of the active structure in the coal resulting in the different oxidation heat.
文摘Physicochemical properties of banana flour (BF) were studied in two varieties (Cavendish and Dream) and two stages of ripeness (green and ripe). BF's were analyzed for pH, total soluble solids (TSS), water holding capacity (WHC) and oil holding capacity (OHC) at 40℃, 60 ℃ and 80 ℃, color values L*, a* and b*, back extrusion force and viscosity. Physicochemical data were analyzed by Multivariate Analysis of Variance, discriminant analysis and cluster analysis. All statistical analyses showed that physicochemical properties of BF prepared from different variety and stage of ripeness were different from each other. Viscosity, WHC40, WHC60 and TSS were recommended methods for discrimination between banana flour prepared from the two varieties, whilst viscosity, WHC60 and WHC80 were suggested for differentiation of banana flour prepared using green and ripe banana.
基金Project(50101007) supported by the National Science Natural Foundation of China
文摘The physical characteristics and microstructure of the fluoride film formed during activation were investigated using SEM,XPS and SAM,and its stability in electroless nickel(EN) bath was analyzed.The effects of the fluoride film on EN deposition were studied additionally.The results show that the fluoride film on magnesium alloys is a kind of porous film composed of MgF2 with thickness of 1.6-3.2 μm.The composition of the activation bath and pretreatment of EN processing have influence on the composition of the fluoride film.The fluoride is stable and dissolves little in EN bath;as a result,the fluoride film can protect magnesium substrate from the corrosion of EN bath.The composition of fluoride determines the initial deposition of EN and part of the fluoride film finally exists as inclusion in EN coating.
文摘Objective:There were studies evaluating advanced nursing practice independently in the mainland and Hong Kong Special Administrative Region of China,but there was no attempt to make a comparison of practice between them.This study employed a case study method to examine and compare advanced nursing practice in Hong Kong and Guangzhou.Method:Purposive sampling method was used to recruit 24 advanced practice nurses(APN)who came from the specialty of medical,surgical and pediatric in Hong Kong and Guangzhou.A questionnaire survey and semi-structured interview were conducted to solicit quantitative and qualitative data for exploring the structure-process-outcome of advanced nursing practice.The structure component explored the factors influencing advanced nursing practice.The process part examined APN role components and illustrations of exemplary advanced nursing practice.The outcomes described outcome indicators that best reflected advanced nursing practice.Findings:Findings revealed that in the structure domain,APN education and career development,team approach in healthcare,and support from management,physicians and professional associations were important contextual factors for APN development in both cities.For the process domain,participants had at least 80%of their time practicing independently/interdependently and were engaged in APN activities including direct/indirect patient care,research/project work,initiation of staff and patient protocols.All participants demonstrated competencies with impacts on patient,service and profession in their description of exemplary practice.Participants from both cities ranked patient-related outcomes as top indicators for their advanced nursing practice.Conclusion:This study has revealed that APNs in Guangzhou and Hong Kong shared similar work involvement and impacts and their demonstrated competencies were on par with international counterparts.Continued efforts need to be put in establishing formal APN education,clear clinical career pathway and title protection to empower nurses to provide optimal care to the fullest extent that they are prepared for.
基金supported by the National Basic Research Program of China (2010CB226901)
文摘The basic-nitrogen aromatic compounds in feedstocks and liquid products from the micro-reactor and soluble components of coke obtained during fluid catalytic cracking (FCC) process were analyzed by the micro-electrospray ioniza- tion (ESI) 9.4T Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) with an average mass resolving power of 300 000 at a mass range of 100--1 200. The analytical results revealed that the coker gas oil (CGO) contained a higher abundance of basic-nitrogen aromatic compounds with the type of-SN to -9N compared with those in deasphalted oil (DAO) and mixed FCC feedstock. After catalytic cracking, the abundance of lowly condensed basic-nitrogen aromatic compounds was much less than those of highly condensed aromatics in the liquid products, with the carbon number mainly ranging from 6 to 25 and the average carbon number of the side-chains equating to 1--5. On the contrary, with respect to the soluble components of coke, the abundance of lowly condensed basic-nitrogen aromatic compounds was more than those of highly condensed aromatics, and the carbon number ranged from 12 to 30, which was much smaller than that of the mixed FCC feedstock but slightly larger than that of the cracked liquid products. These results have provided some fundamental information on FCC process.