Statistical analysis was done on simultaneous wave and wind using data recorded by discus-shape wave buoy. The area is located in the southern Caspian Sea near the Anzali Port. Recorded wave data were obtained through...Statistical analysis was done on simultaneous wave and wind using data recorded by discus-shape wave buoy. The area is located in the southern Caspian Sea near the Anzali Port. Recorded wave data were obtained through directional spectrum wave analysis. Recorded wind direction and wind speed were obtained through the related time series as well. For 12-month measurements（May 25 2007-2008）, statistical calculations were done to specify the value of nonlinear auto-correlation of wave and wind using the probability distribution function of wave characteristics and statistical analysis in various time periods. The paper also presents and analyzes the amount of wave energy for the area mentioned on the basis of available database. Analyses showed a suitable comparison between the amounts of wave energy in different seasons. As a result, the best period for the largest amount of wave energy was known. Results showed that in the research period, the mean wave and wind auto correlation were about three hours. Among the probability distribution functions, i.e Weibull, Normal, Lognormal and Rayleigh, ＂Weibull＂ had the best consistency with experimental distribution function shown in different diagrams for each season. Results also showed that the mean wave energy in the research period was about 49.88 k W/m and the maximum density of wave energy was found in February and March, 2010.展开更多
The knowledge on the ionic structure of YCl_(3)-KCl molten system is of guiding significance for the practical production of yttrium metals and yttrium alloys via molten salt electrolysis using this system as electrol...The knowledge on the ionic structure of YCl_(3)-KCl molten system is of guiding significance for the practical production of yttrium metals and yttrium alloys via molten salt electrolysis using this system as electrolyte.In this paper,the theoretical Raman spectra of the ionic groups which may exist in YCl_(3)-KCl molten system are simulated by quantum chemical calculation using Gaussian09 and Gauss View 5.0 programs based on density functional theory(DFT).Then the ionic structures of 20 mol%-60 mol%YCl_(3)-KCl molten salt systems are studied by comparing the Raman shift values of the bands in the theoretical Raman spectra of different ionic groups with the experimental spectra of this system.YCl_(6)^(3-),Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)are thought to exist in the molten system.With the increase of temperature,the relative content of YCl_(6)^(3-)ionic groups increases while those of Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)ionic groups decrease.Moreover,the"lifetime"of all ionic groups decreases within the temperature range of 692-730℃.Meanwhile,the relative contents of Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)increase with the increase of YCl_(3)content,while that of YCl_(6)^(3-)decreases.The wave function analysis of the four ionic groups(YCl_(6)^(3-),Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-),and Y_(2)Cl_(9)^(3-))is carried out by Multiwfn program.The net charge in each group,the direction of electron migration during the formation of each group,the sites where electrophilic and nucleophilic reactions are most likely to occur in each ionic group,and the order of bond breaking during chemical reactions for the four groups are obtained.展开更多
VX is a highly toxic organophosphorus nerve agent that the Chemical Weapons Convention classifies as a Schedule 1. In our previous study, we developed a method for detecting organophosphorus compounds using peptide se...VX is a highly toxic organophosphorus nerve agent that the Chemical Weapons Convention classifies as a Schedule 1. In our previous study, we developed a method for detecting organophosphorus compounds using peptide self-assembly. Nevertheless, the self-assembly mechanisms of peptides that bind organophosphorus and the roles of each peptide residue remain elusive, restricting the design and application of peptide materials. Here, we use a multi-scale computational combined with experimental approach to illustrate the self-assembly mechanism of peptide-bound VX and the roles played by residues in different peptide sequences. We calculated that the self-assembly of peptides was accelerated after adding VX, and the final size of assembled nanofibers was larger than the original one, aligning with experimental findings. The atomic scale details offered by our approach enabled us to clarify the connection between the peptide sequences and nanostructures formation, as well as the contribution of various residues in binding VX and assembly process. Our investigation revealed a tight correlation between the number of Tyrosine residues and morphology of the assembly. These results indicate a self-assembly mechanism of peptide and VX, which can be used to design functional peptides for binding and hydrolyzing other organophosphorus nerve agents for detoxification and biomedical applications.展开更多
文摘Statistical analysis was done on simultaneous wave and wind using data recorded by discus-shape wave buoy. The area is located in the southern Caspian Sea near the Anzali Port. Recorded wave data were obtained through directional spectrum wave analysis. Recorded wind direction and wind speed were obtained through the related time series as well. For 12-month measurements（May 25 2007-2008）, statistical calculations were done to specify the value of nonlinear auto-correlation of wave and wind using the probability distribution function of wave characteristics and statistical analysis in various time periods. The paper also presents and analyzes the amount of wave energy for the area mentioned on the basis of available database. Analyses showed a suitable comparison between the amounts of wave energy in different seasons. As a result, the best period for the largest amount of wave energy was known. Results showed that in the research period, the mean wave and wind auto correlation were about three hours. Among the probability distribution functions, i.e Weibull, Normal, Lognormal and Rayleigh, ＂Weibull＂ had the best consistency with experimental distribution function shown in different diagrams for each season. Results also showed that the mean wave energy in the research period was about 49.88 k W/m and the maximum density of wave energy was found in February and March, 2010.
基金financially supported by the National Natural Science Foundation of China (No.51974081)the Fundamental Research Funds for the Central Universities (No.N2225045)MOE of China and WEIQIAO Industry-Education Cooperation Project (No.2021021800102)。
文摘The knowledge on the ionic structure of YCl_(3)-KCl molten system is of guiding significance for the practical production of yttrium metals and yttrium alloys via molten salt electrolysis using this system as electrolyte.In this paper,the theoretical Raman spectra of the ionic groups which may exist in YCl_(3)-KCl molten system are simulated by quantum chemical calculation using Gaussian09 and Gauss View 5.0 programs based on density functional theory(DFT).Then the ionic structures of 20 mol%-60 mol%YCl_(3)-KCl molten salt systems are studied by comparing the Raman shift values of the bands in the theoretical Raman spectra of different ionic groups with the experimental spectra of this system.YCl_(6)^(3-),Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)are thought to exist in the molten system.With the increase of temperature,the relative content of YCl_(6)^(3-)ionic groups increases while those of Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)ionic groups decrease.Moreover,the"lifetime"of all ionic groups decreases within the temperature range of 692-730℃.Meanwhile,the relative contents of Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)increase with the increase of YCl_(3)content,while that of YCl_(6)^(3-)decreases.The wave function analysis of the four ionic groups(YCl_(6)^(3-),Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-),and Y_(2)Cl_(9)^(3-))is carried out by Multiwfn program.The net charge in each group,the direction of electron migration during the formation of each group,the sites where electrophilic and nucleophilic reactions are most likely to occur in each ionic group,and the order of bond breaking during chemical reactions for the four groups are obtained.
基金supported by the National Key R&D Program of China(No.2020YFF0305002)the Project program of Tianjin Key Laboratory of Food Quality and Health,Tianjin University of Science and Technology(No.TJS202102).
文摘VX is a highly toxic organophosphorus nerve agent that the Chemical Weapons Convention classifies as a Schedule 1. In our previous study, we developed a method for detecting organophosphorus compounds using peptide self-assembly. Nevertheless, the self-assembly mechanisms of peptides that bind organophosphorus and the roles of each peptide residue remain elusive, restricting the design and application of peptide materials. Here, we use a multi-scale computational combined with experimental approach to illustrate the self-assembly mechanism of peptide-bound VX and the roles played by residues in different peptide sequences. We calculated that the self-assembly of peptides was accelerated after adding VX, and the final size of assembled nanofibers was larger than the original one, aligning with experimental findings. The atomic scale details offered by our approach enabled us to clarify the connection between the peptide sequences and nanostructures formation, as well as the contribution of various residues in binding VX and assembly process. Our investigation revealed a tight correlation between the number of Tyrosine residues and morphology of the assembly. These results indicate a self-assembly mechanism of peptide and VX, which can be used to design functional peptides for binding and hydrolyzing other organophosphorus nerve agents for detoxification and biomedical applications.
