An analytical method was developed to study the wave diffraction effects on arc-shaped bottom-mounted breakwaters. The breakwater was assumed to be rigid, thin, impermeable and vertically located in water of constant ...An analytical method was developed to study the wave diffraction effects on arc-shaped bottom-mounted breakwaters. The breakwater was assumed to be rigid, thin, impermeable and vertically located in water of constant depth. The fluid domain was divided into two regions by imaginary cylindrical interface. The velocity potential in each region was expanded with cigcnfunctions. By satisfying continuity of pressure and normal velocity across the imaginary fluid interface, a set of linear algebraic equations could be obtained to determine the unknown coefficients for eigenfunction expansions. The accuracy of the present model was verified by a comparison with existing results for the case of an isolated straight-line breakwater. Numerical results, in the form of contour maps of the non-dimensional wave amplitude around the breakwater and diffracted wave amplitude at three typical sections, were presented for a range of wave parameters. Results show the arc-shaped bottom-mounted breakwater is generally effective in defending against waves. The wave amplitudes at most sheltered areas are commonly 10%-50% of incident wave amplitudes under most wave conditions.展开更多
An analytical method is developed to study wave diffraction on arc-shaped and bottom-mounted perforated breakwaters. The breakwater is assumed to be rigid, thin, vertical, immovable and located in water of constant de...An analytical method is developed to study wave diffraction on arc-shaped and bottom-mounted perforated breakwaters. The breakwater is assumed to be rigid, thin, vertical, immovable and located in water of constant depth. The fluid domain is divided into two regions by imaginary interface. The velocity potential in each region is expanded by eigenfunctions. By satisfying the continuity of pressure and normal velocity across the imaginary fluid interface, a set of linear algebraic equations can be obtained to determine the unknown coefficients of eigenfunctions. Numerical results, in the form of contour maps of the relative wave amplitude around the breakwater, are presented for a range of wave and breakwater parameters. Results show that the wave diffraction on the arc-shaped and bottom-mounted perforated breakwater is related to the incident wavelength and the porosity of the breakwater. The porosity of the perforated breakwater may have great effect on the diffracted field.展开更多
An analytical method was developed to study the wave diffraction on are-shaped floating breakwaters. The floating breakwater was assumed to be rigid, thin, vertical, immovable and located in water of constant depth. T...An analytical method was developed to study the wave diffraction on are-shaped floating breakwaters. The floating breakwater was assumed to be rigid, thin, vertical, immovable and located in water of constant depth. The fluid domain was divided into two regions by imaginary interface, The velocity potential in each region is expanded by eigenfunctions. By satisfying continuity of pressure and normal velocity across the imaginary fluid interface, a set of linear algebraic equations could be obtained to determine the unknown coefficients for eigenfunctions. The accuracy of present model and the computer program were verified by a comparison with ex isting results for the case of arc-shaped bottom-mounted breakwaters. Numerical results, in the form of contour maps of the non-dimension wave amplitude around the breakwater, were presented for a range of wave and breakwater parame ters. Results show the wave diffraction on the arc-shaped floating breakwater is related to the incident wavelength and the draft of the breakwater.展开更多
This work is devoted to the experimental determination of the electrostatic properties of the molecular 4-methyl-7-（salicylidene amino） coumarin（C17H13NC3） using high resolution x-ray diffraction data. The experim...This work is devoted to the experimental determination of the electrostatic properties of the molecular 4-methyl-7-（salicylidene amino） coumarin（C17H13NC3） using high resolution x-ray diffraction data. The experimental results are compared with those obtained theoretically from calculation type ab initio. The experimental investigation is carried out using the molecular electron charge density distribution based on the multipolar model of Hansen and Coppens. However the theoretical calculations are conducted by using the molecular orbital B3 LYP method and the Hartree-Fock（HF） approximation with the basis set 6-31G（d,p） implemented in the Gaussian program. In addition to the structural analysis,the thermal agitation is also analyzed in terms of rigid blocks to ensure a better precision of the results. Subsequently, the electrostatic atomic and molecular properties such as the net charges, the molecular dipolar moment to highlight the nature of charge transfer existing within the molecule studied are derived. Moreover, the obtained electrostatic potential enables the localization of the electropositive and the electronegative parts of the investigated molecule. The present work reports in detail the obtained electrostatic properties of this biologically important molecule.展开更多
An investigation is carried out on the interaction of surface waves with a submerged sphere having an opening hole in finite-depth water in this article. Based on the linear wave theory, the method of multipole expans...An investigation is carried out on the interaction of surface waves with a submerged sphere having an opening hole in finite-depth water in this article. Based on the linear wave theory, the method of multipole expansions is used to obtain the fluid velocity potential in the form of double series of the associated Legendre functions with the unknown coefficients of an infinite set. In terms of the body surface boundary condition and the matching condition between the inner and outer flows at the hole, the complex matrix equations for the coefficients of the series are established. The infinite sets of matrix equations are solved by truncating the series at a finite number. The hydrodynamic pressure on the structure surface and the exciting forces acting on the structure are graphically presented. The dynamic pressure on the wave front surface of the sphere varies slightly with angle of opening hole increasing, while that on the wave back surface does obviously. When the angles of opening hole are increasing, the absolute values of the complex exciting forces tend to fall as a whole.展开更多
This paper presents an inverse Monte Carlo method to reconstruct pair interaction potential from pair correlation function. This approach adopts an iterative algorithm on interaction potential to fit known pair correl...This paper presents an inverse Monte Carlo method to reconstruct pair interaction potential from pair correlation function. This approach adopts an iterative algorithm on interaction potential to fit known pair correlation function by compelling deviations of canonical average to meet with Hamiltonian parameters on a basis of statistical mechanism. The effective interaction potential between particles in liquid Ag Rh alloys has been calculated with the inverse Monte Carlo method. It demonstrates an effective and simple way to obtain the effective potential of complex melt systems.展开更多
An analytical method is developed for the study of the wave defending effects of the V-type bottom-mounted breakwater. The breakwater is assumed to be rigid, thin, impermeable and vertically located in water of consta...An analytical method is developed for the study of the wave defending effects of the V-type bottom-mounted breakwater. The breakwater is assumed to be rigid, thin, impermeable and vertically located in water of constant depth. The fluid domain is divided into three sub-regions by an imaginary interface. The velocity potential in each region is expanded by eigenfunctions. By satisfying the corresponding boundary conditions and matching conditions in and between sub-regions, a set of linear algebraic equations can be obtained to determine the unknown coefficients for the eigenfunction expansions for each sub-region. The accuracy of the present model is verified by a comparison with existing results for the case of an isolated breakwater. Numerical results, in the form of contour maps of the relative wave amplitude around the breakwater, are presented for a range of wave and breakwater parameters. The results show that the V-type bottom-mounted breakwater is generally effective in defending against waves. In general, the wave height in the protected area is about 20～50 percent of the incident wave height.展开更多
Empirical potential structure refinement is a neutron scattering data analysis algorithm and a software package.It was developed by the disordered materials group in the British spallation neutron source(ISIS)in 1980s...Empirical potential structure refinement is a neutron scattering data analysis algorithm and a software package.It was developed by the disordered materials group in the British spallation neutron source(ISIS)in 1980s,and aims to construct the most-probable atomic structures of disordered materials in the field of chemical physics.It has been extensively used during the past decades,and has generated reliable results.However,it implements a shared-memory architecture with open multi-processing(OpenMP).With the extensive construction of supercomputer clusters and the widespread use of graphics processing unit(GPU)acceleration technology,it is now possible to rebuild the EPSR with these techniques in the effort to improve its calculation speed.In this study,an open source framework NeuDATool is proposed.It is programmed in the object-oriented language C++,can be paralleled across nodes within a computer cluster,and supports GPU acceleration.The performance of NeuDATool has been tested with water and amorphous silica neutron scattering data.The test shows that the software can reconstruct the correct microstructure of the samples,and the calculation speed with GPU acceleration can increase by more than 400 times,compared with CPU serial algorithm at a simulation box that has about 100 thousand atoms.NeuDATool provides another choice to implement simulation in the(neutron)diffraction community,especially for experts who are familiar with C++programming and want to define specific algorithms for their analysis.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No :50379026) .
文摘An analytical method was developed to study the wave diffraction effects on arc-shaped bottom-mounted breakwaters. The breakwater was assumed to be rigid, thin, impermeable and vertically located in water of constant depth. The fluid domain was divided into two regions by imaginary cylindrical interface. The velocity potential in each region was expanded with cigcnfunctions. By satisfying continuity of pressure and normal velocity across the imaginary fluid interface, a set of linear algebraic equations could be obtained to determine the unknown coefficients for eigenfunction expansions. The accuracy of the present model was verified by a comparison with existing results for the case of an isolated straight-line breakwater. Numerical results, in the form of contour maps of the non-dimensional wave amplitude around the breakwater and diffracted wave amplitude at three typical sections, were presented for a range of wave parameters. Results show the arc-shaped bottom-mounted breakwater is generally effective in defending against waves. The wave amplitudes at most sheltered areas are commonly 10%-50% of incident wave amplitudes under most wave conditions.
基金This project was supported by the Natural Science Foundation of Jiangsu Province (Grant NoBk2006013)
文摘An analytical method is developed to study wave diffraction on arc-shaped and bottom-mounted perforated breakwaters. The breakwater is assumed to be rigid, thin, vertical, immovable and located in water of constant depth. The fluid domain is divided into two regions by imaginary interface. The velocity potential in each region is expanded by eigenfunctions. By satisfying the continuity of pressure and normal velocity across the imaginary fluid interface, a set of linear algebraic equations can be obtained to determine the unknown coefficients of eigenfunctions. Numerical results, in the form of contour maps of the relative wave amplitude around the breakwater, are presented for a range of wave and breakwater parameters. Results show that the wave diffraction on the arc-shaped and bottom-mounted perforated breakwater is related to the incident wavelength and the porosity of the breakwater. The porosity of the perforated breakwater may have great effect on the diffracted field.
基金Project supported by the National Natural Science Foundation of China (Grant No :50379026) and China PostdoctorFoundation (Grant No :2005037144)
文摘An analytical method was developed to study the wave diffraction on are-shaped floating breakwaters. The floating breakwater was assumed to be rigid, thin, vertical, immovable and located in water of constant depth. The fluid domain was divided into two regions by imaginary interface, The velocity potential in each region is expanded by eigenfunctions. By satisfying continuity of pressure and normal velocity across the imaginary fluid interface, a set of linear algebraic equations could be obtained to determine the unknown coefficients for eigenfunctions. The accuracy of present model and the computer program were verified by a comparison with ex isting results for the case of arc-shaped bottom-mounted breakwaters. Numerical results, in the form of contour maps of the non-dimension wave amplitude around the breakwater, were presented for a range of wave and breakwater parame ters. Results show the wave diffraction on the arc-shaped floating breakwater is related to the incident wavelength and the draft of the breakwater.
文摘This work is devoted to the experimental determination of the electrostatic properties of the molecular 4-methyl-7-（salicylidene amino） coumarin（C17H13NC3） using high resolution x-ray diffraction data. The experimental results are compared with those obtained theoretically from calculation type ab initio. The experimental investigation is carried out using the molecular electron charge density distribution based on the multipolar model of Hansen and Coppens. However the theoretical calculations are conducted by using the molecular orbital B3 LYP method and the Hartree-Fock（HF） approximation with the basis set 6-31G（d,p） implemented in the Gaussian program. In addition to the structural analysis,the thermal agitation is also analyzed in terms of rigid blocks to ensure a better precision of the results. Subsequently, the electrostatic atomic and molecular properties such as the net charges, the molecular dipolar moment to highlight the nature of charge transfer existing within the molecule studied are derived. Moreover, the obtained electrostatic potential enables the localization of the electropositive and the electronegative parts of the investigated molecule. The present work reports in detail the obtained electrostatic properties of this biologically important molecule.
基金supported by the China Postdoctoral Science Foundation(Grant No.20090460636)the Shanghai Postdoctoral Scientific Program(Grant No.09R21413600)+1 种基金the Specialized Research Fund for the Doctoral Program of Higher Education(Grant No.20090111120016)the National Natural Science Foundation of China(Grant No.50639020)
文摘An investigation is carried out on the interaction of surface waves with a submerged sphere having an opening hole in finite-depth water in this article. Based on the linear wave theory, the method of multipole expansions is used to obtain the fluid velocity potential in the form of double series of the associated Legendre functions with the unknown coefficients of an infinite set. In terms of the body surface boundary condition and the matching condition between the inner and outer flows at the hole, the complex matrix equations for the coefficients of the series are established. The infinite sets of matrix equations are solved by truncating the series at a finite number. The hydrodynamic pressure on the structure surface and the exciting forces acting on the structure are graphically presented. The dynamic pressure on the wave front surface of the sphere varies slightly with angle of opening hole increasing, while that on the wave back surface does obviously. When the angles of opening hole are increasing, the absolute values of the complex exciting forces tend to fall as a whole.
基金Project supported partially by National Natural Science Foundation of China (Grant Nos 50831003 and 50871062)the National Basic Research Program of China (Grant No 2007CB613901)+1 种基金Natural Science Fund for Distinguished Young Scholars of Shandong Province (Grant No JQ200817)National Science Fund for Distinguished Young Scholars (Grant No 50625101)
文摘This paper presents an inverse Monte Carlo method to reconstruct pair interaction potential from pair correlation function. This approach adopts an iterative algorithm on interaction potential to fit known pair correlation function by compelling deviations of canonical average to meet with Hamiltonian parameters on a basis of statistical mechanism. The effective interaction potential between particles in liquid Ag Rh alloys has been calculated with the inverse Monte Carlo method. It demonstrates an effective and simple way to obtain the effective potential of complex melt systems.
文摘An analytical method is developed for the study of the wave defending effects of the V-type bottom-mounted breakwater. The breakwater is assumed to be rigid, thin, impermeable and vertically located in water of constant depth. The fluid domain is divided into three sub-regions by an imaginary interface. The velocity potential in each region is expanded by eigenfunctions. By satisfying the corresponding boundary conditions and matching conditions in and between sub-regions, a set of linear algebraic equations can be obtained to determine the unknown coefficients for the eigenfunction expansions for each sub-region. The accuracy of the present model is verified by a comparison with existing results for the case of an isolated breakwater. Numerical results, in the form of contour maps of the relative wave amplitude around the breakwater, are presented for a range of wave and breakwater parameters. The results show that the V-type bottom-mounted breakwater is generally effective in defending against waves. In general, the wave height in the protected area is about 20～50 percent of the incident wave height.
基金supported by the National Key Research and Development Program of China(No.2017YFA-0403703)the National Natural Science Foundation of China(No.U1830205,No.21674020).
文摘Empirical potential structure refinement is a neutron scattering data analysis algorithm and a software package.It was developed by the disordered materials group in the British spallation neutron source(ISIS)in 1980s,and aims to construct the most-probable atomic structures of disordered materials in the field of chemical physics.It has been extensively used during the past decades,and has generated reliable results.However,it implements a shared-memory architecture with open multi-processing(OpenMP).With the extensive construction of supercomputer clusters and the widespread use of graphics processing unit(GPU)acceleration technology,it is now possible to rebuild the EPSR with these techniques in the effort to improve its calculation speed.In this study,an open source framework NeuDATool is proposed.It is programmed in the object-oriented language C++,can be paralleled across nodes within a computer cluster,and supports GPU acceleration.The performance of NeuDATool has been tested with water and amorphous silica neutron scattering data.The test shows that the software can reconstruct the correct microstructure of the samples,and the calculation speed with GPU acceleration can increase by more than 400 times,compared with CPU serial algorithm at a simulation box that has about 100 thousand atoms.NeuDATool provides another choice to implement simulation in the(neutron)diffraction community,especially for experts who are familiar with C++programming and want to define specific algorithms for their analysis.
