A technique to construct symmetric variable-stepsize linear multistep methods for second-order systems

Some previous works show that symmetric fixed- and variable-stepsize linear multistep methods for second-order systems which do not have any parasitic root in their first characteristic polynomial give rise to a slow error growth with time when integrating reversible systems. In this paper, we give a technique to construct variable-stepsize symmetric methods from their fixed-stepsize counterparts, in such a way that the former have the same order as the latter. The order and symmetry of the integrators obtained is proved independently of the order of the underlying fixed-stepsize integrators. As this technique looks for efficiency, we concentrate on explicit linear multistep methods, which just make one function evaluation per step, and we offer some numerical comparisons with other one-step adaptive methods which also show a good long-term behaviour.

     

On-line testing of gas chromatographic columns with a programmable computing integrator

Summary A program is described which calculates the number of effective plates and the coating efficiency over the entire range of a test chromatogram. The peak widths at half height are derived by assuming a Gaussian peak shape. The interpolated peak width at k=4 is used for computing a standardized number of effective plates. Plate height, column permeability, overall performance and a novel parameter called sampling efficiency are calculated from 5 other figures — i. e. carrier gas code, pressure drop, column length, column temperature and particle size.Dedicated to Dr. Leslie S. Ettre for his 60th birthday.     

Functional electronics with discrete integrators based on superionic conductors

The possibilities for developing devices on the basis of superionic conductors for measuring and providing advance electric energy consumption and determining the integral index of luminous energy are considered. It is experimentally shown that the consumed charge and the illumination intensity in a certain time interval can be measured without feeding power to the devices. The measuring transducers are easy to design and realize. The reliability and reproducibility of results are supported.     

Rigid-body dynamics in the isothermal-isobaric ensemble: a test on the accuracy and computational efficiency

We have developed a time-reversible rigid-body (rRB) molecular dynamics algorithm in the isothermal-isobaric (NPT) ensemble. The algorithm is an extension of rigid-body dynamics [Matubayasi and Nakahara, J Chem Phys 1999, 110, 3291] to the NPT ensemble on the basis of non-Hamiltonian statistical mechanics [Martyna, G. J. et al., J Chem Phys 1994, 101, 4177]. A series of MD simulations of water as well as fully hydrated lipid bilayer systems have been undertaken to investigate the accuracy and efficiency of the algorithm. The rRB algorithm was shown to be superior to the state-of-the-art constraint-dynamics algorithm SHAKE/RATTLE/ROLL, with respect to computational efficiency. However, it was revealed that both algorithms produced accurate trajectories of molecules in the NPT as well as NVT ensembles, as long as a reasonably short time step was used. A couple of multiple time-step (MTS) integration schemes were also examined. The advantage of the rRB algorithm for computational efficiency increased when the MD simulation was carried out using MTS on parallel processing computer systems; total computer time for MTS-MD of a lipid bilayer using 64 processors was reduced by about 40% using rRB instead of SHAKE/RATTLE/ROLL.     

Rules for selecting the parameters of Oustaloup recursive approximation for the simulation of linear feedback systems containing PID controller

Oustaloup recursive approximation (ORA) is widely used to find a rational integer-order approximation for fractional-order integrators and differentiators of the form s^v, v ∈ (−1, 1). In this method the lower bound, the upper bound and the order of approximation should be determined beforehand, which is currently performed by trial and error and may be inefficient in some cases. The aim of this paper is to provide efficient rules for determining the suitable value of these parameters when a fractional-order PID controller is used in a stable linear feedback system. Two numerical examples are also presented to confirm the effectiveness of the proposed formulas.     

基于CIC的数字正交锁相放大器的甲烷检测实验研究

针对甲烷在大气中背景气体成分复杂、检测难度大、稳定性差等问题,本文基于可调谐二极管激光吸收光谱技术和波长调制光谱技术,将积分梳状滤波器与有限脉冲响应滤波器相结合应用于数字正交锁相放大器,开展大气中甲烷气体的痕量检测实验研究.实验表明,与传统的数字正交锁相放大器相比较,改进的数字正交锁相放大器提取的二次谐波信号的信噪比从...     

A finite strain contact model for mixed lubricated surfaces in forming processes

For an accurate simulation of forming processes, it is of paramount importance to model the different lubrication regimes that can develop at the contact interface. These might vary from zone to zone of the forming piece, and from one regime to another, resulting in forces of different nature and magnitude. In these cases, the use of the classical Coulomb friction law will be clearly not sufficient to capture, in a suitable manner, the variety of forces applied on the forming piece.     

Iterative operator-splitting methods with higher-order time integration methods and applications for parabolic partial differential equations

In this paper we design higher-order time integrators for systems of stiff ordinary differential equations. We combine implicit Runge–Kutta and BDF methods with iterative operator-splitting methods to obtain higher-order methods. The idea of decoupling each complicated operator in simpler operators with an adapted time scale allows to solve the problems more efficiently. We compare our new methods with the higher-order fractional-stepping Runge–Kutta methods, developed for stiff ordinary differential equations. The benefit is the individual handling of each operator with adapted standard higher-order time integrators. The methods are applied to equations for convection–diffusion reactions and we obtain higher-order results. Finally we discuss the applications of the iterative operator-splitting methods to multi-dimensional and multi-physical problems.     

Numerical examination of the extended phase‐space volume‐preserving integrator by the Nosé‐Hoover molecular dynamics equations

This article illustrates practical applications to molecular dynamics simulations of the recently developed numerical integrators [Phys Rev E 2006, 73, 026703] for ordinary differential equations. This method consists of extending any set of ordinary differential equations in order to define a time invariant function, and then use the techniques of divergence‐free solvable decomposition and symmetric composition to obtain volume‐preserving integrators in the extended phase space. Here, we have developed the technique by constructing multiple extended‐variable formalism in order to enhance the handling in actual simulation, and by constituting higher order integrators to obtain further accuracies. Using these integrators, we perform constant temperature molecular dynamics simulations of liquid water, liquid argon and peptide in liquid water droplet. The temperature control is obtained through an extended version of the Nosé‐Hoover equations. Analyzing the effects of the simulation conditions including time step length, initial values, boundary conditions, and equation parameters, we investigate local accuracy, global accuracy, computational cost, and sensitivity along with the sampling validity. According to the results of these simulations, we show that the volume‐preserving integrators developed by the current method are more effective than traditional integrators that lack the volume‐preserving property. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009     

Geometrically non-linear transverse vibrations of C-S-S-S and C-S-C-S rectangular plates

This paper is concerned with a new improved formulation of the theoretical model previously developed by Benamar et al. based on Hamilton's principle and spectral analysis, for the geometrically non-linear vibrations of thin structures. The problem is reduced to a non-linear algebraic system, the solution of which leads to determination of the amplitude-dependent fundamental non-linear mode shapes, the frequency parameters, and the non-linear stress distributions. The cases of C-S-C-S and C-S-S-S rectangular plates are examined, and the results obtained are in a good qualitative and quantitative agreement with the previous available works, based on various methods. In order to obtain explicit analytical solutions for the first non-linear mode shapes of C-S-C-S RP² and C-S-S-S RP, which are expected to be very useful in engineering applications and in further analytical developments, the improved version of the semi-analytical model developed by El Kadiri et al. For beams and fully clamped rectangular plates, has been slightly modified, and adapted to the above cases, leading to explicit expressions for the higher basic function contributions, which are shown to be in a good agreement with the iterative solutions, for maximum non-dimensional vibration amplitude values up to 0.75 and 0.6 for the first non-linear mode shapes of C-S-C-S RP and C-S-S-S RP, respectively.