To put more information into a difference scheme of a differential equation for making an accurate prediction, a new kind of time integration scheme, known as the retrospective (RT) scheme, is proposed on the basis of...To put more information into a difference scheme of a differential equation for making an accurate prediction, a new kind of time integration scheme, known as the retrospective (RT) scheme, is proposed on the basis of the memorial dynamics. Stability criteria of the scheme for an advection equation in certain conditions are derived mathematically. The computations for the advection equation have been conducted with its RT scheme. It is shown that the accuracy of the scheme is much higher than that of the leapfrog (LF) difference scheme.展开更多
A new active control method was proposed, in which the analytical control law was deduced by using a step by step integral method to differential equation of motion under the condition of static error being zero. This...A new active control method was proposed, in which the analytical control law was deduced by using a step by step integral method to differential equation of motion under the condition of static error being zero. This control law is terse in mathematical expression and convenient for practical use. The simulation results demonstrate that the proposed method can provide much more remarkable peak response reduction of seismically excited structures than the classical LQR method.展开更多
The quantitative rules of the transfer and variation of errors,when the Gaussian integral functions F.(z) are evaluated sequentially by recurring,have been expounded.The traditional viewpoint to negate the applicabili...The quantitative rules of the transfer and variation of errors,when the Gaussian integral functions F.(z) are evaluated sequentially by recurring,have been expounded.The traditional viewpoint to negate the applicability and reliability of upward recursive formula in principle is amended.An optimal scheme of upward-and downward-joint recursions has been developed for the sequential F(z) computations.No additional accuracy is needed with the fundamental term of recursion because the absolute error of Fn(z) always decreases with the recursive approach.The scheme can be employed in modifying any of existent subprograms for Fn<z> computations.In the case of p-d-f-and g-type Gaussians,combining this method with Schaad's formulas can reduce,at least,the additive operations by a factor 40%;the multiplicative and exponential operations by a factor 60%.展开更多
With the booming development of terrestrial network, scaling terrestrial network over satellite network to build Integrated Terrestrial-Satellite Network(ITSN) and meanwhile to provide the global Internet access, has ...With the booming development of terrestrial network, scaling terrestrial network over satellite network to build Integrated Terrestrial-Satellite Network(ITSN) and meanwhile to provide the global Internet access, has become ever more attractive. Naturally, the widely and successfully used terrestrial routing protocols are the promising protocols to integrate the terrestrial and satellite networks. However, the terrestrial routing protocols, which rely on propagating routing messages to discover New Network Topology(NNT) in the terrestrial network with rare topology changes, will suffer from overly numerous routing messages in satellite network whose topology frequently changes as satellites move. In this paper, a Topology Discovery Sub-layer for ITSN Routing Schemes(TDS-IRS) is firstly proposed to avoid the propagation of numerous routing messages by taking advantage of the movement predictability of satellite and the requirements of routing schemes to discover NNT in advance of topology change. Secondly, a Weighted Perfect Matching based Topology Discovery(WPM-TD) model is designed to conduct the NNT discovery on the ground. Thirdly, this paper builds a testbed with real network devices and meanwhile interconnect that testbed with real Internet, to validate that RS-TDS can discover NNT immediately with the less on-board overhead compared with optimized routing schemes. Finally, different network scenarios are applied to validate the WPM-TD, i.e., the core module of TDS-IRS. Extensive experiments show WPM-TD can work efficiently, avoiding the invalid NNT discovery and decreasing 20% ~ 57% of potential topology changes, which can also improve up to 47% ~ 105% of network throughput.展开更多
Using the Picard iteration method and treating the involved integration by numerical quadrature formulas, we propose a numerical scheme for the second kind nonlinear Volterra integral equations. For enlarging the conv...Using the Picard iteration method and treating the involved integration by numerical quadrature formulas, we propose a numerical scheme for the second kind nonlinear Volterra integral equations. For enlarging the convergence region of the Picard iteration method, multistage algorithm is devised. We also introduce an algorithm for problems with some singularities at the limits of integration including fractional integral equations. Numerical tests verify the validity of the proposed schemes.展开更多
This paper studies the limit distributions for discretization error of irregular sam- pling approximations of stochastic integral. The irregular sampling approximation was first presented in Hayashi et al.[3], which w...This paper studies the limit distributions for discretization error of irregular sam- pling approximations of stochastic integral. The irregular sampling approximation was first presented in Hayashi et al.[3], which was more general than the sampling approximation in Lindberg and Rootzen [10]. As applications, we derive the asymptotic distribution of hedging error and the Euler scheme of stochastic differential equation respectively.展开更多
A new approach which is a direct integration method with integral model (DIM-IM) to solve dynamic governing equations is presented. The governing equations ore integrated into the integral equations. An algorithm with...A new approach which is a direct integration method with integral model (DIM-IM) to solve dynamic governing equations is presented. The governing equations ore integrated into the integral equations. An algorithm with explicit and predict-correct and self-starting and fourth-order accuracy to integrate the integral equations is given. Theoretical analysis and numerical examples shaw that DIM-IM described in this paper suitable for strong nonlinear and non-conservative system have higher accuracy than central difference, Houbolt, Newmark and Wilson-Theta methods.展开更多
A method is presented that coordinates the calculation of the displacement, velocity and acceleration of structures within the time-steps of different types of step-by-step integration. The dynamic equation is solved ...A method is presented that coordinates the calculation of the displacement, velocity and acceleration of structures within the time-steps of different types of step-by-step integration. The dynamic equation is solved using an energy equation and the calculating data of the original method. The method presented is better than the original method in terms of calculating postulations and is in better conformity with the system's movement. Take the Wilson-θ method as an example. By using the coordination process, the calculation precision has been greatly im proved (reducing the errors by approximately 90% ), and the greater part of overshooting of the calculation result has been eliminated. The study suggests that the mal-coordination of the motion parameters within the time-step is the major factor that contributes to the result errors of step-by-step integration for the dynamic equation.展开更多
This paper focuses on studying a new energy-work relationship numericM integration scheme of nonholonomic Hamiltonian systems. The signal-stage numerical, multi-stage and parallel composition numerical integration sch...This paper focuses on studying a new energy-work relationship numericM integration scheme of nonholonomic Hamiltonian systems. The signal-stage numerical, multi-stage and parallel composition numerical integration schemes are presented. The high-order energy-work relation scheme of the system is constructed by a parallel connection of n multi-stage schemes of order 2, its order of accuracy is 2n. The connection, which is discrete analogue of usual case, between the change of energy and work of nonholonomic constraint forces is obtained for nonholonomie Hamiltonian systems. This paper also gives that there is smaller error of the scheme when taking a large number of stages than a less one. Finally, an applied example is discussed to illustrate these results.展开更多
Accurate and efficient integration of the equations of motion is indispensable for molecular dynamics(MD)simulations.Despite the massive use of the conventional leapfrog(LF)integrator in modern computational tools wit...Accurate and efficient integration of the equations of motion is indispensable for molecular dynamics(MD)simulations.Despite the massive use of the conventional leapfrog(LF)integrator in modern computational tools within the framework of MD propagation,further development for better performance is still possible.The alternative version of LF in the middle thermostat scheme(LFmiddle)achieves a higher order of accuracy and efficiency and maintains stable dynamics even with the integration time stepsize extended by several folds.In this work,we perform a benchmark test of the two integrators(LF and LF-middle)in extensive conventional and enhanced sampling simulations,aiming at quantifying the time-stepsizeinduced variations of global properties(e.g.,detailed potential energy terms)as well as of local observables(e.g.,free energy changes or bondlengths)in practical simulations of complex systems.The test set is composed of six chemically and biologically relevant systems,including the conformational change of dihedral flipping in the N-methylacetamide and an AT(AdenineThymine)tract,the intra-molecular proton transfer inside malonaldehyde,the binding free energy calculations of benzene and phenol targeting T4 lysozyme L99A,the hydroxyl bond variations in ethaline deep eutectic solvent,and the potential energy of the blue-light using flavin photoreceptor.It is observed that the time-step-induced error is smaller for the LFmiddle scheme.The outperformance of LF-middle over the conventional LF integrator is much more significant for global properties than local observables.Overall,the current work demonstrates that the LF-middle scheme should be preferably applied to obtain accurate thermodynamics in the simulation of practical chemical and biological systems.展开更多
In the present paper,we derive the asymptotic expansion formula for the trapezoidal approximation of the fractional integral.We use the expansion formula to obtain approximations for the fractional integral of orders...In the present paper,we derive the asymptotic expansion formula for the trapezoidal approximation of the fractional integral.We use the expansion formula to obtain approximations for the fractional integral of ordersα,1+α,2+α,3+αand 4+α.The approximations are applied for computation of the numerical solutions of the ordinary fractional relaxation and the fractional oscillation equations expressed as fractional integral equations.展开更多
A simple algorithm is proposed for step-by-step time integration of stiff ODEs in Chemical Kinetics. No predictor-corrector technique is used within each step of the algorithm. It is assumed that species concentration...A simple algorithm is proposed for step-by-step time integration of stiff ODEs in Chemical Kinetics. No predictor-corrector technique is used within each step of the algorithm. It is assumed that species concentrations less than 10-6 mol·L-1 do not activate any chemical reaction. So, within each step, the time steplength Δt of the algorithm is determined from the fastest reaction rate maxR by the formula Δt = 10-6mol·L-1/max R. All the reversible elementary reactions occur simultaneously;however, by a simple book-keeping technique, the updating of species concentrations, within each step of the algorithm, is performed within each elementary reaction separately. The above proposed simple algorithm for Chemical Kinetics is applied to a simple model for hydrogen combustion with only five reversible elementary reactions (Initiation, Propagation, First and Second Branching, Termination by wall destruction) with six species (H2, O2, H, O, HO, H2O). These five reversible reactions are recommended in the literature as the most significant elementary reactions of hydrogen combustion [1] [2]. Based on the proposed here simple algorithm for Chemical Kinetics, applied to the global mechanism of proposed five reversible elementary reactions for hydrogen combustion, a simple and short computer program has been developed with only about 120 Fortran instructions. By this proposed program, the following are obtained: 1) The total species concentration of hydrogen combustion, starting from the sum of initial reactants concentrations [H2] + [O2], gradually diminishes, due to termination reaction by wall destruction, and tends to the final concentration of the product [H2O], that is to the 2/3 of its initial value, in accordance to the established overall stoichiometric reaction of hydrogen combustion 2H2 + O2 → 2H2O. 2) Time-histories for concentrations of main species H2, O2, H, H2O of hydrogen combustion, in explosion and equilibrium regions, obtained by the proposed program, are compared to corresponding ones obtained by accurate computational studies of [3]. 3) In the first step of the algorithm, the only nonzero species concentrations are those of reactants [H2], [O2]. So, the maximum reaction rate is that of the forward initiation reaction max R = Rif = kif[H2] [O2], where the rate constant kif is very slow. Thus, the first time steplength Δt1 = 10-6mol·L-1/max R results long in sec. After the first step, the sequences of all the following Δt’s are very short, in μsec. So, the first time steplength Δt1 can be considered as ignition delay time. 4) It is assumed that explosion corresponds to ignition delay time Δt1 t1 = 10 sec., can be considered as explosion limit curve. This curve is compared to the corresponding one obtained by the accurate computational studies of [2].展开更多
This work deals with incompressible two-dimensional viscous flow over a semi-infinite plate ac-cording to the approximations resulting from Prandtl boundary layer theory. The governing non-linear coupled partial diffe...This work deals with incompressible two-dimensional viscous flow over a semi-infinite plate ac-cording to the approximations resulting from Prandtl boundary layer theory. The governing non-linear coupled partial differential equations describing laminar flow are converted to a self-simi- lar type third order ordinary differential equation known as the Falkner-Skan equation. For the purposes of a numerical solution, the Falkner-Skan equation is converted to a system of first order ordinary differential equations. These are numerically addressed by the conventional shooting and bisection methods coupled with the Runge-Kutta technique. However the accompanying energy equation lends itself to a hybrid numerical finite element-boundary integral application. An appropriate complementary differential equation as well as the Green second identity paves the way for the integral representation of the energy equation. This is followed by a finite element-type discretization of the problem domain. Based on the quality of the results obtained herein, a strong case is made for a hybrid numerical scheme as a useful approach for the numerical resolution of boundary layer flows and species transport. Thanks to the sparsity of the resulting coefficient matrix, the solution profiles not only agree with those of similar problems in literature but also are in consonance with the physics they represent.展开更多
A spectral method based on Hermite cubic splines expansions combined with a collocation scheme is used to develop a solution for the vector form integral S-model kinetic equation describing rarefied gas flows in cylin...A spectral method based on Hermite cubic splines expansions combined with a collocation scheme is used to develop a solution for the vector form integral S-model kinetic equation describing rarefied gas flows in cylindrical geometry. Some manipulations are made to facilitate the computational treatment of the singularities inherent to the kernel. Numerical results for the simulation of flows generated by pressure and thermal gradients, Poiseuille and thermal-creep problems, are presented.展开更多
基金The project supported by the National Key Program for Developing Basic Sciences (G1999043408 and G1998040901-1)the National Natural Sciences Foundation of China (40175024 and 40035010)
文摘To put more information into a difference scheme of a differential equation for making an accurate prediction, a new kind of time integration scheme, known as the retrospective (RT) scheme, is proposed on the basis of the memorial dynamics. Stability criteria of the scheme for an advection equation in certain conditions are derived mathematically. The computations for the advection equation have been conducted with its RT scheme. It is shown that the accuracy of the scheme is much higher than that of the leapfrog (LF) difference scheme.
文摘A new active control method was proposed, in which the analytical control law was deduced by using a step by step integral method to differential equation of motion under the condition of static error being zero. This control law is terse in mathematical expression and convenient for practical use. The simulation results demonstrate that the proposed method can provide much more remarkable peak response reduction of seismically excited structures than the classical LQR method.
文摘The quantitative rules of the transfer and variation of errors,when the Gaussian integral functions F.(z) are evaluated sequentially by recurring,have been expounded.The traditional viewpoint to negate the applicability and reliability of upward recursive formula in principle is amended.An optimal scheme of upward-and downward-joint recursions has been developed for the sequential F(z) computations.No additional accuracy is needed with the fundamental term of recursion because the absolute error of Fn(z) always decreases with the recursive approach.The scheme can be employed in modifying any of existent subprograms for Fn<z> computations.In the case of p-d-f-and g-type Gaussians,combining this method with Schaad's formulas can reduce,at least,the additive operations by a factor 40%;the multiplicative and exponential operations by a factor 60%.
基金supported by State Key Program of National Natural Science of China (91738202)Science &Technology Program of Beijing (Z171100005217001)
文摘With the booming development of terrestrial network, scaling terrestrial network over satellite network to build Integrated Terrestrial-Satellite Network(ITSN) and meanwhile to provide the global Internet access, has become ever more attractive. Naturally, the widely and successfully used terrestrial routing protocols are the promising protocols to integrate the terrestrial and satellite networks. However, the terrestrial routing protocols, which rely on propagating routing messages to discover New Network Topology(NNT) in the terrestrial network with rare topology changes, will suffer from overly numerous routing messages in satellite network whose topology frequently changes as satellites move. In this paper, a Topology Discovery Sub-layer for ITSN Routing Schemes(TDS-IRS) is firstly proposed to avoid the propagation of numerous routing messages by taking advantage of the movement predictability of satellite and the requirements of routing schemes to discover NNT in advance of topology change. Secondly, a Weighted Perfect Matching based Topology Discovery(WPM-TD) model is designed to conduct the NNT discovery on the ground. Thirdly, this paper builds a testbed with real network devices and meanwhile interconnect that testbed with real Internet, to validate that RS-TDS can discover NNT immediately with the less on-board overhead compared with optimized routing schemes. Finally, different network scenarios are applied to validate the WPM-TD, i.e., the core module of TDS-IRS. Extensive experiments show WPM-TD can work efficiently, avoiding the invalid NNT discovery and decreasing 20% ~ 57% of potential topology changes, which can also improve up to 47% ~ 105% of network throughput.
文摘Using the Picard iteration method and treating the involved integration by numerical quadrature formulas, we propose a numerical scheme for the second kind nonlinear Volterra integral equations. For enlarging the convergence region of the Picard iteration method, multistage algorithm is devised. We also introduce an algorithm for problems with some singularities at the limits of integration including fractional integral equations. Numerical tests verify the validity of the proposed schemes.
基金Supported by the National Natural Science Foundation of China(11371317)
文摘This paper studies the limit distributions for discretization error of irregular sam- pling approximations of stochastic integral. The irregular sampling approximation was first presented in Hayashi et al.[3], which was more general than the sampling approximation in Lindberg and Rootzen [10]. As applications, we derive the asymptotic distribution of hedging error and the Euler scheme of stochastic differential equation respectively.
文摘A new approach which is a direct integration method with integral model (DIM-IM) to solve dynamic governing equations is presented. The governing equations ore integrated into the integral equations. An algorithm with explicit and predict-correct and self-starting and fourth-order accuracy to integrate the integral equations is given. Theoretical analysis and numerical examples shaw that DIM-IM described in this paper suitable for strong nonlinear and non-conservative system have higher accuracy than central difference, Houbolt, Newmark and Wilson-Theta methods.
文摘A method is presented that coordinates the calculation of the displacement, velocity and acceleration of structures within the time-steps of different types of step-by-step integration. The dynamic equation is solved using an energy equation and the calculating data of the original method. The method presented is better than the original method in terms of calculating postulations and is in better conformity with the system's movement. Take the Wilson-θ method as an example. By using the coordination process, the calculation precision has been greatly im proved (reducing the errors by approximately 90% ), and the greater part of overshooting of the calculation result has been eliminated. The study suggests that the mal-coordination of the motion parameters within the time-step is the major factor that contributes to the result errors of step-by-step integration for the dynamic equation.
基金supported by National Natural Science Foundation of China under Grant No.10672143the Natural Science Foundation of Henan Province under Grant No.0511022200
文摘This paper focuses on studying a new energy-work relationship numericM integration scheme of nonholonomic Hamiltonian systems. The signal-stage numerical, multi-stage and parallel composition numerical integration schemes are presented. The high-order energy-work relation scheme of the system is constructed by a parallel connection of n multi-stage schemes of order 2, its order of accuracy is 2n. The connection, which is discrete analogue of usual case, between the change of energy and work of nonholonomic constraint forces is obtained for nonholonomie Hamiltonian systems. This paper also gives that there is smaller error of the scheme when taking a large number of stages than a less one. Finally, an applied example is discussed to illustrate these results.
基金supported by the National Natural Science Foundation of China(No.21961142017)the Ministry of Science and Technology of China(No.2017YFA0204901)。
文摘Accurate and efficient integration of the equations of motion is indispensable for molecular dynamics(MD)simulations.Despite the massive use of the conventional leapfrog(LF)integrator in modern computational tools within the framework of MD propagation,further development for better performance is still possible.The alternative version of LF in the middle thermostat scheme(LFmiddle)achieves a higher order of accuracy and efficiency and maintains stable dynamics even with the integration time stepsize extended by several folds.In this work,we perform a benchmark test of the two integrators(LF and LF-middle)in extensive conventional and enhanced sampling simulations,aiming at quantifying the time-stepsizeinduced variations of global properties(e.g.,detailed potential energy terms)as well as of local observables(e.g.,free energy changes or bondlengths)in practical simulations of complex systems.The test set is composed of six chemically and biologically relevant systems,including the conformational change of dihedral flipping in the N-methylacetamide and an AT(AdenineThymine)tract,the intra-molecular proton transfer inside malonaldehyde,the binding free energy calculations of benzene and phenol targeting T4 lysozyme L99A,the hydroxyl bond variations in ethaline deep eutectic solvent,and the potential energy of the blue-light using flavin photoreceptor.It is observed that the time-step-induced error is smaller for the LFmiddle scheme.The outperformance of LF-middle over the conventional LF integrator is much more significant for global properties than local observables.Overall,the current work demonstrates that the LF-middle scheme should be preferably applied to obtain accurate thermodynamics in the simulation of practical chemical and biological systems.
基金This work was supported by the Bulgarian National Science Fund under Project KP-06-M32/2"Advanced Stochastic and Deterministic Approaches for Large-Scale Problems of Computational Mathematics"。
文摘In the present paper,we derive the asymptotic expansion formula for the trapezoidal approximation of the fractional integral.We use the expansion formula to obtain approximations for the fractional integral of ordersα,1+α,2+α,3+αand 4+α.The approximations are applied for computation of the numerical solutions of the ordinary fractional relaxation and the fractional oscillation equations expressed as fractional integral equations.
文摘A simple algorithm is proposed for step-by-step time integration of stiff ODEs in Chemical Kinetics. No predictor-corrector technique is used within each step of the algorithm. It is assumed that species concentrations less than 10-6 mol·L-1 do not activate any chemical reaction. So, within each step, the time steplength Δt of the algorithm is determined from the fastest reaction rate maxR by the formula Δt = 10-6mol·L-1/max R. All the reversible elementary reactions occur simultaneously;however, by a simple book-keeping technique, the updating of species concentrations, within each step of the algorithm, is performed within each elementary reaction separately. The above proposed simple algorithm for Chemical Kinetics is applied to a simple model for hydrogen combustion with only five reversible elementary reactions (Initiation, Propagation, First and Second Branching, Termination by wall destruction) with six species (H2, O2, H, O, HO, H2O). These five reversible reactions are recommended in the literature as the most significant elementary reactions of hydrogen combustion [1] [2]. Based on the proposed here simple algorithm for Chemical Kinetics, applied to the global mechanism of proposed five reversible elementary reactions for hydrogen combustion, a simple and short computer program has been developed with only about 120 Fortran instructions. By this proposed program, the following are obtained: 1) The total species concentration of hydrogen combustion, starting from the sum of initial reactants concentrations [H2] + [O2], gradually diminishes, due to termination reaction by wall destruction, and tends to the final concentration of the product [H2O], that is to the 2/3 of its initial value, in accordance to the established overall stoichiometric reaction of hydrogen combustion 2H2 + O2 → 2H2O. 2) Time-histories for concentrations of main species H2, O2, H, H2O of hydrogen combustion, in explosion and equilibrium regions, obtained by the proposed program, are compared to corresponding ones obtained by accurate computational studies of [3]. 3) In the first step of the algorithm, the only nonzero species concentrations are those of reactants [H2], [O2]. So, the maximum reaction rate is that of the forward initiation reaction max R = Rif = kif[H2] [O2], where the rate constant kif is very slow. Thus, the first time steplength Δt1 = 10-6mol·L-1/max R results long in sec. After the first step, the sequences of all the following Δt’s are very short, in μsec. So, the first time steplength Δt1 can be considered as ignition delay time. 4) It is assumed that explosion corresponds to ignition delay time Δt1 t1 = 10 sec., can be considered as explosion limit curve. This curve is compared to the corresponding one obtained by the accurate computational studies of [2].
文摘This work deals with incompressible two-dimensional viscous flow over a semi-infinite plate ac-cording to the approximations resulting from Prandtl boundary layer theory. The governing non-linear coupled partial differential equations describing laminar flow are converted to a self-simi- lar type third order ordinary differential equation known as the Falkner-Skan equation. For the purposes of a numerical solution, the Falkner-Skan equation is converted to a system of first order ordinary differential equations. These are numerically addressed by the conventional shooting and bisection methods coupled with the Runge-Kutta technique. However the accompanying energy equation lends itself to a hybrid numerical finite element-boundary integral application. An appropriate complementary differential equation as well as the Green second identity paves the way for the integral representation of the energy equation. This is followed by a finite element-type discretization of the problem domain. Based on the quality of the results obtained herein, a strong case is made for a hybrid numerical scheme as a useful approach for the numerical resolution of boundary layer flows and species transport. Thanks to the sparsity of the resulting coefficient matrix, the solution profiles not only agree with those of similar problems in literature but also are in consonance with the physics they represent.
基金CNPq of Brazil for partial financial support of this work.
文摘A spectral method based on Hermite cubic splines expansions combined with a collocation scheme is used to develop a solution for the vector form integral S-model kinetic equation describing rarefied gas flows in cylindrical geometry. Some manipulations are made to facilitate the computational treatment of the singularities inherent to the kernel. Numerical results for the simulation of flows generated by pressure and thermal gradients, Poiseuille and thermal-creep problems, are presented.
