Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was ...Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was treated as a seven-site model and the ammonium ion was regarded as a five-site model, while a simple-point-charge model for water molecule. An unusually local particle number density fluctuation was observed in the system at saturation temperature. It can be found that the potential energy increases slowly with the temperature from 373 K to 404 K, which indicates that the ammonium dihydrogen phosphate has partly decomposed. The radial distribution function between the hydrogen atom of ammonium cation and the oxygen atom of dihydrogen phosphate ion at three different temperatures shows obvious difference, which indicates that the average H-bond number changes obviously with the temperature. The temperature has an influence on the combination between hydrogen atoms and phosphorus atoms of dihydrogen phosphate ion and there are much more growth units at saturated solutions.展开更多
Conformations and reaction energetics are important for understanding the interactions be- tween biomolecules and metal ions. In this work, we report a systematic ab initio study on the conformations and metal ion aff...Conformations and reaction energetics are important for understanding the interactions be- tween biomolecules and metal ions. In this work, we report a systematic ab initio study on the conformations and metal ion affinities of glutamine （Gln） binding with alkali and alkaline earth metal ions. An efficient and reliable method of searching low energy conformations of metalated Gln is proposed and applied to the complexes of Gln.Gln.M^＋/＋＋（M＋/＋＋=Li^＋、Na^＋、K^＋、Rb^＋、Cs^＋、Be^＋＋、Mg^＋＋、Ca^＋＋、Sr^＋＋ and Ba^＋＋）.. In addition to all conformers known in literatures, many new important conformations are located, demonstrating the power of the new method and the necessity of the conformational search performed here. The metal coordination modes, relative energies, dipole moments, and equilibrium distributions of all important conformations of Gln.M^＋/＋＋ are calculated by the methods of B3LYP, BHandHLYP, and MP2. IR spectra and metalation enthalpies and free energies are also presented and compared with the available experiments. The results form an extensive database for systematic examination of the metalation properties of Gln.展开更多
Free economic zone (FEZ) has a long history and plays a more and more important role in the world economy. Most studies, however, focused on the theoretical analysis of benefit and cost as well as the economic role of...Free economic zone (FEZ) has a long history and plays a more and more important role in the world economy. Most studies, however, focused on the theoretical analysis of benefit and cost as well as the economic role of FEZ in the less developed countries and little attention has been paid to the evolution of FEZ. This paper will improve the above-mentioned studies and put forward the structural and spatial evolutionary model of FEZ by analyzing the development of objectives, preferential policy, governance structure, industrial sectors and location of FEZs based on the international economic and political development. FEZs develop towards: 1) more comprehensive and macro objectives, 2) more industry-oriented and multi-preferential policies, 3) more cross-national and combination zones with administrative areas, 4) more technology-intensive and multi-industries, 5) more flexible location and larger spatial dimensions, 6) more rapid evolution and typologies, and 7) more economic integration to the host economy.展开更多
In order to simultaneously improve strength and formability,an analytical model for the concentration distribution of precipitates and solute elements is established and used to theoretically design and control the he...In order to simultaneously improve strength and formability,an analytical model for the concentration distribution of precipitates and solute elements is established and used to theoretically design and control the heterogeneous microstructure of Al−Zn−Mg−Cu alloys.The results show that the dissolution of precipitates is mainly affected by particle size and heat treatment temperature,the heterogeneous distribution level of solute elements diffused in the alloy matrix mainly depends on the grain size,while the heat treatment temperature only has an obvious effect on the concentration distribution in the larger grains,and the experimental results of Al−Zn−Mg−Cu alloy are in good agreement with the theoretical model predictions of precipitates and solute element concentration distribution.Controlling the concentration distribution of precipitates and solute elements in Al−Zn−Mg−Cu alloys is the premise of accurately constructing heterogeneous microstructure in micro-domains,which can be used to significantly improve the formability of Al−Zn−Mg−Cu alloys with a heterostructure.展开更多
The extreme temperature differences in fiat steel box girder of a cable-stayed bridge were studied.Firstly,by using the long-term measurement data collected by the structural health monitoring system installed on the ...The extreme temperature differences in fiat steel box girder of a cable-stayed bridge were studied.Firstly,by using the long-term measurement data collected by the structural health monitoring system installed on the Runyang Cable-stayed Bridge,the daily variations as well as seasonal ones of measured temperature differences in the box girder cross-section area were summarized.The probability distribution models of temperature differences were further established and the extreme temperature differences were estimated with a return period of 100 years.Finally,the temperature difference models in cross-section area were proposed for bridge thermal design.The results show that horizontal temperature differences in top plate and vertical temperature differences between top plate and bottom plate are considerable.All the positive and negative temperature differences can be described by the weighted sum of two Weibull distributions.The maximum positive and negative horizontal temperature differences in top plate are 10.30 ℃ and -13.80 ℃,respectively.And the maximum positive and negative vertical temperature differences between top plate and bottom plate are 17.30 ℃ and-3.70 ℃,respectively.For bridge thermal design,there are two vertical temperature difference models between top plate and bottom plate,and six horizontal temperature difference models in top plate.展开更多
Petroleum coke was thermally treated on a fixed bed reactor in a temperature range of 1173-1673 K. The changes of the elemental composition and crystalline structure of petroleum coke, with heat treatments as well as ...Petroleum coke was thermally treated on a fixed bed reactor in a temperature range of 1173-1673 K. The changes of the elemental composition and crystalline structure of petroleum coke, with heat treatments as well as the gasification reactivity of the heat-treated petroleum cokes were investigated. The results showed that the petroleum coke was carbonized and grapbitized to a higher degree with increasing heating temperature, while the gasification reactivity decreased. The treatment at temperatures of 1173 and 1473 K significantly enlarged the specific surface area and the pore volume of petroleum coke. Both the specific surface area and the pore volume decreased at 1673 K. An empirical normal distribution function model （NDFM） was found to fit the gasification rates of petroleum coke well. The correlation coefficient of petroleum coke by normal distribution function model at different heat treatment temperatures is between 0.93 and 0.95.展开更多
By using the spectrum expanding theory of random processes and Hudson's crack model,we developed a random medium model for rocks with spatial random distributed number density of cracks. This model could connect t...By using the spectrum expanding theory of random processes and Hudson's crack model,we developed a random medium model for rocks with spatial random distributed number density of cracks. This model could connect the micro-parameters of the cracks with the macro- mechanical properties, and can be effectively applied to model the real inhomogeneous medium. Numerical example indicates that the random distribution characters could be different for different elastic constants under the same random distribution of number density of cracks. By changing the value of the autocorrelation length pair, it is possible to model the difference of the distribution in the two coordinate directions. Numerical modeling results for seismic wave propagating in rocks with random distributed fractures using a staggered high-order finite-difference (SHOFD) are also presented.展开更多
文摘Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was treated as a seven-site model and the ammonium ion was regarded as a five-site model, while a simple-point-charge model for water molecule. An unusually local particle number density fluctuation was observed in the system at saturation temperature. It can be found that the potential energy increases slowly with the temperature from 373 K to 404 K, which indicates that the ammonium dihydrogen phosphate has partly decomposed. The radial distribution function between the hydrogen atom of ammonium cation and the oxygen atom of dihydrogen phosphate ion at three different temperatures shows obvious difference, which indicates that the average H-bond number changes obviously with the temperature. The temperature has an influence on the combination between hydrogen atoms and phosphorus atoms of dihydrogen phosphate ion and there are much more growth units at saturated solutions.
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.11074233 and No.11374272） and the Specialized Research Fund for the Doctoral Program of Higher Education （No.20113402110038 and No.20123402110064）
文摘Conformations and reaction energetics are important for understanding the interactions be- tween biomolecules and metal ions. In this work, we report a systematic ab initio study on the conformations and metal ion affinities of glutamine （Gln） binding with alkali and alkaline earth metal ions. An efficient and reliable method of searching low energy conformations of metalated Gln is proposed and applied to the complexes of Gln.Gln.M^＋/＋＋（M＋/＋＋=Li^＋、Na^＋、K^＋、Rb^＋、Cs^＋、Be^＋＋、Mg^＋＋、Ca^＋＋、Sr^＋＋ and Ba^＋＋）.. In addition to all conformers known in literatures, many new important conformations are located, demonstrating the power of the new method and the necessity of the conformational search performed here. The metal coordination modes, relative energies, dipole moments, and equilibrium distributions of all important conformations of Gln.M^＋/＋＋ are calculated by the methods of B3LYP, BHandHLYP, and MP2. IR spectra and metalation enthalpies and free energies are also presented and compared with the available experiments. The results form an extensive database for systematic examination of the metalation properties of Gln.
文摘Free economic zone (FEZ) has a long history and plays a more and more important role in the world economy. Most studies, however, focused on the theoretical analysis of benefit and cost as well as the economic role of FEZ in the less developed countries and little attention has been paid to the evolution of FEZ. This paper will improve the above-mentioned studies and put forward the structural and spatial evolutionary model of FEZ by analyzing the development of objectives, preferential policy, governance structure, industrial sectors and location of FEZs based on the international economic and political development. FEZs develop towards: 1) more comprehensive and macro objectives, 2) more industry-oriented and multi-preferential policies, 3) more cross-national and combination zones with administrative areas, 4) more technology-intensive and multi-industries, 5) more flexible location and larger spatial dimensions, 6) more rapid evolution and typologies, and 7) more economic integration to the host economy.
基金financially supported by the National Key Research and Development Program of China (No. 2021YFE0115900)the National Natural Science Foundation of China (Nos. 51871029, 51571023, 51301016)+1 种基金the Government Guided Program-Intergovernmental Bilateral Innovation Cooperation Project, China (No. BZ2019019)the Opening Project of State Key Lab of Advanced Metals and Materials, China (No. 2020-ZD02)。
文摘In order to simultaneously improve strength and formability,an analytical model for the concentration distribution of precipitates and solute elements is established and used to theoretically design and control the heterogeneous microstructure of Al−Zn−Mg−Cu alloys.The results show that the dissolution of precipitates is mainly affected by particle size and heat treatment temperature,the heterogeneous distribution level of solute elements diffused in the alloy matrix mainly depends on the grain size,while the heat treatment temperature only has an obvious effect on the concentration distribution in the larger grains,and the experimental results of Al−Zn−Mg−Cu alloy are in good agreement with the theoretical model predictions of precipitates and solute element concentration distribution.Controlling the concentration distribution of precipitates and solute elements in Al−Zn−Mg−Cu alloys is the premise of accurately constructing heterogeneous microstructure in micro-domains,which can be used to significantly improve the formability of Al−Zn−Mg−Cu alloys with a heterostructure.
基金Project(51178100)supported by the National Natural Science Foundation of ChinaProject(1105007001)supported by the Foundation of the Priority Academic Development Program of Higher Education Institute of Jiangsu Province,ChinaProject(3205001205)supported by the Teaching and Research Foundation for Excellent Young Teachers of Southeast University,China
文摘The extreme temperature differences in fiat steel box girder of a cable-stayed bridge were studied.Firstly,by using the long-term measurement data collected by the structural health monitoring system installed on the Runyang Cable-stayed Bridge,the daily variations as well as seasonal ones of measured temperature differences in the box girder cross-section area were summarized.The probability distribution models of temperature differences were further established and the extreme temperature differences were estimated with a return period of 100 years.Finally,the temperature difference models in cross-section area were proposed for bridge thermal design.The results show that horizontal temperature differences in top plate and vertical temperature differences between top plate and bottom plate are considerable.All the positive and negative temperature differences can be described by the weighted sum of two Weibull distributions.The maximum positive and negative horizontal temperature differences in top plate are 10.30 ℃ and -13.80 ℃,respectively.And the maximum positive and negative vertical temperature differences between top plate and bottom plate are 17.30 ℃ and-3.70 ℃,respectively.For bridge thermal design,there are two vertical temperature difference models between top plate and bottom plate,and six horizontal temperature difference models in top plate.
文摘Petroleum coke was thermally treated on a fixed bed reactor in a temperature range of 1173-1673 K. The changes of the elemental composition and crystalline structure of petroleum coke, with heat treatments as well as the gasification reactivity of the heat-treated petroleum cokes were investigated. The results showed that the petroleum coke was carbonized and grapbitized to a higher degree with increasing heating temperature, while the gasification reactivity decreased. The treatment at temperatures of 1173 and 1473 K significantly enlarged the specific surface area and the pore volume of petroleum coke. Both the specific surface area and the pore volume decreased at 1673 K. An empirical normal distribution function model （NDFM） was found to fit the gasification rates of petroleum coke well. The correlation coefficient of petroleum coke by normal distribution function model at different heat treatment temperatures is between 0.93 and 0.95.
文摘By using the spectrum expanding theory of random processes and Hudson's crack model,we developed a random medium model for rocks with spatial random distributed number density of cracks. This model could connect the micro-parameters of the cracks with the macro- mechanical properties, and can be effectively applied to model the real inhomogeneous medium. Numerical example indicates that the random distribution characters could be different for different elastic constants under the same random distribution of number density of cracks. By changing the value of the autocorrelation length pair, it is possible to model the difference of the distribution in the two coordinate directions. Numerical modeling results for seismic wave propagating in rocks with random distributed fractures using a staggered high-order finite-difference (SHOFD) are also presented.
