The density functional theory on the level of B3LYP/6-31G was empolyed to study the chain growth mechanism in polymerization process of α-linear olefin in TiCl3/AlEt2Cl catalytic system to synthesize drag reduction a...The density functional theory on the level of B3LYP/6-31G was empolyed to study the chain growth mechanism in polymerization process of α-linear olefin in TiCl3/AlEt2Cl catalytic system to synthesize drag reduction agent. Full parameter optimization without symmetry restrictions for reactants, products, the possible transition states, and intermediates was calculated. Vibration frequency was analyzed for all of stagnation points on the potential energy surface at the same theoretical level. The internal reaction coordinate was calculated from the transition states to reactants and products respectively. The results showed as flloes： （i） Coordination compounds were formed on the optimum configuration of TiCl3/AlEt2Cl.（ii） The transition states were formed. The energy di？erence between transition states and the coordination compounds was 40.687 kJ/mol. （iii） Double bond opened and Ti-C（4） bond fractured, and the polymerization was completed. The calculation results also showed that the chain growth mechanism did not essentially change with the increase of carbon atom number of α-linear olefin. From the relationship between polymerization activation energy and carbon atom number of the α-linear olefin, it can be seen that the α-linear olefin monomers with 6-10 carbon atoms had low activation energy and wide range. It was optimum to synthesize drag reduction agent by polymerization.展开更多
The structure factors of any crystal structure can be simulated from its atomic coordinates (and temperature factors) in a SHELXL-97 run on a dummy hkl in which only the scale factor is refined. The squares of the str...The structure factors of any crystal structure can be simulated from its atomic coordinates (and temperature factors) in a SHELXL-97 run on a dummy hkl in which only the scale factor is refined. The squares of the structure factors are retrieved from the fcf, and such simulated data are used in the revision of the space groups of several incorrectly-refined crystal structures. Two cases, a P1 to P1 revision and a chemically-incorrect structure that is refined in a correct space group, are discussed.展开更多
This paper deals with the numerical simulation of incompressible turbulent boundary flow of a flat plate with the pseudo-spectral matrix method. In order to appear more than 10 nodes in the turbulent base-stratum and ...This paper deals with the numerical simulation of incompressible turbulent boundary flow of a flat plate with the pseudo-spectral matrix method. In order to appear more than 10 nodes in the turbulent base-stratum and transition of 43×43 computational grids,a coordinate transformation is put up from physical panel to computational panel. Several zero turbulent models are computed comparatively. The results are credible when comparing with the previous methods.展开更多
No shale-rock physical model has been established in the observation coordinate system.To this end,this paper carried out anisotropic wave velocity tests on shale rock and compared the Thomsen,Daley,and Berryman solut...No shale-rock physical model has been established in the observation coordinate system.To this end,this paper carried out anisotropic wave velocity tests on shale rock and compared the Thomsen,Daley,and Berryman solutions to characterize anisotropic acoustic wave velocity.Finally,the Daley solution was selected.Based on basic rock physical models,such as SCA and DEM methods,and combined with the Daley solution,an anisotropic shale-rock physical model was established in the observation coordinate system and applied in Well B1 in the Luzhou area,Sichuan Basin.Our research conclusions were as follows:1.for the samples from the same core,the P-wave velocities in three directions were in the order VP11>VP45>VP33,shear wave velocity VS11 was the largest,but VS33 and VS45 did not follow the law of Vs33>Vs45 for some samples;2.the Daley solution,which not only considers the accuracy requirements but also has a complete expression of P-,SV-,and SH-waves,is most suitable for characterization of anisotropic wave velocity in this study area;3.the rock physical model constructed in the observation coordinate system has high accuracy,in which the absolute value of the relative error of the P-wave slowness was between 0%and 5.05%(0.55%on average),and that of shear-wave slowness was between 0%and 6.05%(0.59%on average);4.the acoustic waves recorded in Well B1 in the observation coordinate system were very different from those in the constitutive coordinate system.The relative difference of the P-wave was between 6.76%and 30.84%(14.68%on average),and that of the S-wave was between 7.00%and 23.44%(13.99%on average).The acoustic slowness measured in the observation coordinate system,such as in a deviated well or a horizontal well section,must be converted to the constitutive coordinate system before it can be used in subsequent engineering applications;5.the anisotropic shale-rock physical model built in the observation coordinate system proposed in this paper can provide basic data and guidance for subsequent pore pressure prediction,geomechanical modeling,and fracturing stimulation design for deviated and horizontal wells.展开更多
The registration of point cloud is important for large object measurement.A measurement method for coordinate system transformation based on robot is proposed in this paper.Firstly,for obtaining extrinsic parameters,t...The registration of point cloud is important for large object measurement.A measurement method for coordinate system transformation based on robot is proposed in this paper.Firstly,for obtaining extrinsic parameters,the robot moves to three different positions to capture the images of three targets.Then the transformation matrix X between camera and tool center point(TCP) coordinate systems can be calculated by using the known parameters of robot and the extrinsic parameters,and finally the multi-view coordinate system can be transformed into robot coordinate system by the transformation matrix X.With the help of robot,the multi-view point cloud can be easily transformed into a unified coordinate system.By using robot,the measurement doesn't need any mark.Experimental results show that the method is effective.展开更多
Light-front holography leads to a rigorous connection between hadronic amplitudes in a higher dimensional anti-de Sitter(AdS) space and frame-independent light-front wavefunctions of hadrons in(3 + 1)-dimensional phys...Light-front holography leads to a rigorous connection between hadronic amplitudes in a higher dimensional anti-de Sitter(AdS) space and frame-independent light-front wavefunctions of hadrons in(3 + 1)-dimensional physical space-time,thus providing a compelling physical interpretation of the AdS/CFT correspondence principle and AdS/QCD,a useful framework which describes the correspondence between theories in a modified AdS 5 background and confining field theories in physical space-time.To a first semiclassical approximation,where quantum loops and quark masses are not included,this approach leads to a single-variable light-front Schro¨dinger equation which determines the eigenspectrum and the light-front wavefunctions of hadrons for general spin and orbital angular momentum.The coordinate z in AdS space is uniquely identified with a Lorentz-invariant coordinate ζ which measures the separation of the constituents within a hadron at equal light-front time.The internal structure of hadrons is explicitly introduced and the angular momentum of the constituents plays a key role.We give an overview of the light-front holographic approach to strongly coupled QCD.In particular,we study the photon-to-meson transition form factors(TFFs) FMγ(Q 2) for γ→ M using light-front holographic methods.The results for the TFFs for the η and η ' mesons are also presented.Some novel features of QCD are discussed,including the consequences of confinement for quark and gluon condensates.A method for computing the hadronization of quark and gluon jets at the amplitude level is outlined.展开更多
文摘The density functional theory on the level of B3LYP/6-31G was empolyed to study the chain growth mechanism in polymerization process of α-linear olefin in TiCl3/AlEt2Cl catalytic system to synthesize drag reduction agent. Full parameter optimization without symmetry restrictions for reactants, products, the possible transition states, and intermediates was calculated. Vibration frequency was analyzed for all of stagnation points on the potential energy surface at the same theoretical level. The internal reaction coordinate was calculated from the transition states to reactants and products respectively. The results showed as flloes： （i） Coordination compounds were formed on the optimum configuration of TiCl3/AlEt2Cl.（ii） The transition states were formed. The energy di？erence between transition states and the coordination compounds was 40.687 kJ/mol. （iii） Double bond opened and Ti-C（4） bond fractured, and the polymerization was completed. The calculation results also showed that the chain growth mechanism did not essentially change with the increase of carbon atom number of α-linear olefin. From the relationship between polymerization activation energy and carbon atom number of the α-linear olefin, it can be seen that the α-linear olefin monomers with 6-10 carbon atoms had low activation energy and wide range. It was optimum to synthesize drag reduction agent by polymerization.
文摘The structure factors of any crystal structure can be simulated from its atomic coordinates (and temperature factors) in a SHELXL-97 run on a dummy hkl in which only the scale factor is refined. The squares of the structure factors are retrieved from the fcf, and such simulated data are used in the revision of the space groups of several incorrectly-refined crystal structures. Two cases, a P1 to P1 revision and a chemically-incorrect structure that is refined in a correct space group, are discussed.
文摘This paper deals with the numerical simulation of incompressible turbulent boundary flow of a flat plate with the pseudo-spectral matrix method. In order to appear more than 10 nodes in the turbulent base-stratum and transition of 43×43 computational grids,a coordinate transformation is put up from physical panel to computational panel. Several zero turbulent models are computed comparatively. The results are credible when comparing with the previous methods.
基金supported by the Post Doctoral Project of Southwest Oil and Gas Field Research on Geomechanics and Effective Fracturing Factors of Deep Shale” (No. 20210302-31)the Scientific Research Project of Southwest Oil and Gas Field Branch “Geological Engineering Integration of Well Block Yang101”。
文摘No shale-rock physical model has been established in the observation coordinate system.To this end,this paper carried out anisotropic wave velocity tests on shale rock and compared the Thomsen,Daley,and Berryman solutions to characterize anisotropic acoustic wave velocity.Finally,the Daley solution was selected.Based on basic rock physical models,such as SCA and DEM methods,and combined with the Daley solution,an anisotropic shale-rock physical model was established in the observation coordinate system and applied in Well B1 in the Luzhou area,Sichuan Basin.Our research conclusions were as follows:1.for the samples from the same core,the P-wave velocities in three directions were in the order VP11>VP45>VP33,shear wave velocity VS11 was the largest,but VS33 and VS45 did not follow the law of Vs33>Vs45 for some samples;2.the Daley solution,which not only considers the accuracy requirements but also has a complete expression of P-,SV-,and SH-waves,is most suitable for characterization of anisotropic wave velocity in this study area;3.the rock physical model constructed in the observation coordinate system has high accuracy,in which the absolute value of the relative error of the P-wave slowness was between 0%and 5.05%(0.55%on average),and that of shear-wave slowness was between 0%and 6.05%(0.59%on average);4.the acoustic waves recorded in Well B1 in the observation coordinate system were very different from those in the constitutive coordinate system.The relative difference of the P-wave was between 6.76%and 30.84%(14.68%on average),and that of the S-wave was between 7.00%and 23.44%(13.99%on average).The acoustic slowness measured in the observation coordinate system,such as in a deviated well or a horizontal well section,must be converted to the constitutive coordinate system before it can be used in subsequent engineering applications;5.the anisotropic shale-rock physical model built in the observation coordinate system proposed in this paper can provide basic data and guidance for subsequent pore pressure prediction,geomechanical modeling,and fracturing stimulation design for deviated and horizontal wells.
基金supported by the National Natural Science Foundation of China(Nos.60808020 and 61078041)the National Science and Technology Support Program(No.2014BAH03F01)+2 种基金the Tianjin Research Program of Application Foundation and Advanced Technology(No.10JCYBJC07200)the Tianjin Small and Medium Enterprise Innovation Fund(No.12ZXCXGX11800)the Technology Program of Tianjin Municipal Education Commission(No.20130324)
文摘The registration of point cloud is important for large object measurement.A measurement method for coordinate system transformation based on robot is proposed in this paper.Firstly,for obtaining extrinsic parameters,the robot moves to three different positions to capture the images of three targets.Then the transformation matrix X between camera and tool center point(TCP) coordinate systems can be calculated by using the known parameters of robot and the extrinsic parameters,and finally the multi-view coordinate system can be transformed into robot coordinate system by the transformation matrix X.With the help of robot,the multi-view point cloud can be easily transformed into a unified coordinate system.By using robot,the measurement doesn't need any mark.Experimental results show that the method is effective.
基金Supported by the Department of Energy Contract DE-AC02-76SF00515,SLAC-PUB-14525
文摘Light-front holography leads to a rigorous connection between hadronic amplitudes in a higher dimensional anti-de Sitter(AdS) space and frame-independent light-front wavefunctions of hadrons in(3 + 1)-dimensional physical space-time,thus providing a compelling physical interpretation of the AdS/CFT correspondence principle and AdS/QCD,a useful framework which describes the correspondence between theories in a modified AdS 5 background and confining field theories in physical space-time.To a first semiclassical approximation,where quantum loops and quark masses are not included,this approach leads to a single-variable light-front Schro¨dinger equation which determines the eigenspectrum and the light-front wavefunctions of hadrons for general spin and orbital angular momentum.The coordinate z in AdS space is uniquely identified with a Lorentz-invariant coordinate ζ which measures the separation of the constituents within a hadron at equal light-front time.The internal structure of hadrons is explicitly introduced and the angular momentum of the constituents plays a key role.We give an overview of the light-front holographic approach to strongly coupled QCD.In particular,we study the photon-to-meson transition form factors(TFFs) FMγ(Q 2) for γ→ M using light-front holographic methods.The results for the TFFs for the η and η ' mesons are also presented.Some novel features of QCD are discussed,including the consequences of confinement for quark and gluon condensates.A method for computing the hadronization of quark and gluon jets at the amplitude level is outlined.
