定常不可压Navier-Stokes型方程的非线性Galerkin有限元算法的收敛性

给出数值求解二维定常不可压Navier-Stokes型方程的非线性Galerkin有限元算法,并分析了数值解的正则性和收敛性,当粗网格参数H和细网格参数h满足关系式H=O(h^1/2)时,该算法具有和Galerkin有限元算法同阶的收敛精度,然而在计算上比Galerkin有限元算法更为简单,可以节省可观的计算量.最后给出了数值试验,验证了上述结果。     

散乱物理量逼近的插值重映算法

随着流体问题的复杂和数值模拟高精度的要求,常常需要不同方法的耦合或不同网格体系的转化、叠加.只要改动网格或不同体系耦合(网格重构、细化与粗化、结构网格与非结构网格的互换)就涉及两种体系网格物理量的耦合或重映.将曲面拟合或插值的方法引入到散乱物理量重映计算中,给出几种物理量重映的算法.这些算法不受网格体系的限制,简单易用.     

大雷诺数Navier-Stokes方程的两水平亚格子模型稳定化方法

基于两重网格离散方法,提出三种求解大雷诺数定常Navier-Stokes方程的两水平亚格子模型稳定化有限元算法.其基本思想是首先在一粗网格上求解带有亚格子模型稳定项的Navier-Stokes方程,然后在细网格上分别用三种不同的校正格式求解一个亚格子模型稳定化的线性问题,以校正粗网格解.通过适当的稳定化参数和粗细网格尺寸的选取,这些算法能取得最优渐近收敛阶的有限元解.最后,用数值模拟验证三种算法的有效性.     

基于LU-SGS的非结构弹簧网格迭代算法

针对运动间断拟合中需频繁更新网格点位置的特点,提出一种基于LU-SGS(lower-upper symmetricGauss-Seidel)迭代方法的非结构弹簧网格运动算法.根据弹簧网格原理构建与网格拓扑关系相对应的稀疏系数矩阵,将LU-SGS思想成功引入动网格迭代算法,并辅以合理的网格运动管理策略,实现动网格的快速迭代.研究表明,在非结构网格下,LU-SGS算法可以满足运动间断拟合的需求,在流场隐式时间推进时,仍能保证获得稳定解;与传统的SOR方法相比,计算时耗减少20%以上.     

自适应间断有限元方法求解双曲守恒律方程

研究自适应Runge-Kutta间断Galerkin (RKDG)方法求解双曲守恒律方程组,并提出两种生成相容三角形网格的自适应算法.第一种算法适用于规则网格,实现简单、计算速度快.第二种算法基于非结构网格,设计一类基于间断界面的自适应网格加密策略,方法灵活高效.两种方法都具有令人满意的计算效果,而且降低了RKDG的计算量.     

自适应结构网格上扩散方程隐式时间积分算法及其应用

提出一种自适应结构网格(SAMR)上求解扩散方程的隐式时间积分算法.该算法从粗网格到细网格逐层进行时间积分,通过多层迭代同步校正保证粗细界面的流连续和计算区域的扩散平衡.分析算法复杂度,并给出评估算法低复杂度的准则.典型算例表明,相对于一致加密情形,本文算法能够在保持相同计算精度的前提下,大幅度降低网格规模和计算量,且具有低复杂度.将算法应用于辐射流体力学数值模拟中非线性扩散方程组求解,相对于一致加密网格,SAMR计算将计算量下降一个量级以上,计算效率提高33.2倍.     

非定常Navier-Stokes方程基于两重网格离散的有限元并行算法

基于两重网格离散和区域分解技巧，提出三种求解非定常Navier-Stokes方程的有限元并行算法.算法的基本思想是在每一时间迭代步，在粗网格上采用Oseen迭代法求解非线性问题，在细网格上分别并行求解Oseen、Newton、Stokes线性问题以校正粗网格解.对于空间变量采用有限元离散，时间变量采用向后Euler格式离散.数值实验验证了算法的有效性.     

SAMR网格上扩散方程有限体格式的逼近性与两层网格算法

针对结构自适应加密网格(SAMR)上扩散方程的求解,分析几种有限体格式的逼近性,同时设计和分析一种两层网格算法.首先,讨论一种常见的守恒型有限体格式,并给出网格加密区域和细化/粗化插值算子的条件;接着,通过在粗细界面附近引入辅助三角形单元,消除粗细界面处的非协调单元,设计了一种保对称有限体元(SFVE)格式,分析表明,该格式具有更好的逼近性,且对网格加密区域和插值算子的限制更弱;最后,为SFVE格式构造一种两层网格(TL)算法,理论分析和数值实验表明该算法的一致收敛性.     

自适应间断有限元方法求解三维欧拉方程

将龙格库塔间断有限元方法(RDDG)与自适应方法相结合,求解三维欧拉方程.区域剖分采用非结构四面体网格,依据数值解的变化采用自适应技术对网格进行局部加密或粗化,减少总体网格数目,提高计算效率.给出四种自适应策略并分析不同自适应策略的优缺点.数值算例表明方法的有效性.     

一种分布式内存环境下的并行二分网格加密算法

给出了一个基于ALBERT(Adaptive multi-Level finite element toolbox using Bisection refinement and Error control by Residual Techniques)的并行二分网格加密算法.其目的是开发基于ALBERT的、适合于分布式内存计算机的并行自适应有限元软件包.首先给出了针对ALBERT的并行化策略,然后重点介绍并行网格加密算法,并证明了并行算法和原有串行算法在加密结果上完全等效.最后,数值实验证明该并行算法能有效地在分布式内存的计算机上执行.     

Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study

We investigated the influence of a nanometer scale film structure of a tribofilm generated from zinc dialkyldithiophosphate (ZDDP) anti-wear additive on its mechanical properties using a combined molecular dynamics (MD) and finite element (FE) method. The frictional behavior of an interface between a native iron oxide layer on steel surface and zinc metaphosphate - regarded as a model material of ZDDP tribofilm - was firstly studied using the MD method. The results showed that the iron atoms in the oxide layer diffused into the phosphate layer during the friction process. The zinc atoms in the phosphate layer also diffused into the oxide layer. Significant interdiffusion of iron and zinc atoms was observed with increasing simulation time. Thus, metallic phosphate with a gradient composition of iron and zinc atoms was formed on the phosphate/oxide interface. We then constructed an axisymmetric nanoindentation simulation model from the MD-derived structures at a certain simulation time and carried out a FE calculation. As a result, we found that the rubbed ZDDP tribofilm, including the phosphate with the gradient composition of metallic atoms, showed larger contact stiffness and hardness. The combined MD/FE simulation indicates that the tribofilm becomes stiffer and harder due to the interdiffusion of iron and zinc atoms on the tribofilm/oxide interface. We have found that the gradient composition formation in ZDDP tribofilm during friction process influences on its mechanical properties.     

Acceleration of canonical molecular dynamics simulations using macroscopic expansion of the fast multipole method combined with the multiple timestep integrator algorithm

A canonical molecular dynamics (MD) simulation was accelerated by using an efficient implementation of the multiple timestep integrator algorithm combined with the periodic fast multiple method (MEFMM) for both Coulombic and van der Waals interactions. Although a significant reduction in computational cost has been obtained previously by using the integrated method, in which the MEFMM was used only to calculate Coulombic interactions (Kawata, M., and Mikami, M., 2000, 98, J. Comput. Chem., in press), the extension of this method to include van der Waals interactions yielded further acceleration of the overall MD calculation by a factor of about two. Compared with conventional methods, such as the velocity-Verlet algorithm combined with the Ewald method (timestep of 0.25 fs), the speedup by using the extended integrated method amounted to a factor of 500 for a 100 ps simulation. Therefore, the extended method reduces substantially the computational effort of large scale MD simulations.     

The bridging scale for two-dimensional atomistic/continuum coupling

In this paper, we present all necessary generalisations to extend the bridging scale, a finite-temperature multiple scale method which couples molecular dynamics (MD) and finite element (FE) simulations, to two dimensions. The crucial development is a numerical treatment of the boundary condition acting upon the reduced atomistic system, as such boundary conditions are analytically intractable beyond simple one-dimension systems. The approach presented in this paper offers distinct advantages compared to previous works, specifically the compact size of the resulting time history kernel, and the fact that the time history kernel can be calculated using an automated numerical procedure for arbitrary multi-dimensional lattice structures and interatomic potentials. We demonstrate the truly two-way nature of the coupled FE and reduced MD equations of motion via two example problems, wave propagation and dynamic crack propagation. Finally, we compare both problems to benchmark full MD simulations to validate the accuracy and efficiency of the proposed method.     

Combined wave and ray based room acoustic simulations of audio systems in car passenger compartments,Part II: Comparison of simulations and measurements

The present series of papers summarizes the results of a three-year research project on the realistic simulation of sound fields in car passenger compartments using a combined Finite Element (FE) and Geometrical Acoustics (GA) approach. The simulations are conducted for the whole audible frequency range with the loudspeakers of the car audio system as the sound sources. The challenges faced during the project relate to fundamental questions regarding the realistic sound field simulation in small enclosures with strong modal and diffraction effects. While Part I of this series of papers focusses on the determination of the boundary and source conditions for the simulation model of the car compartment, the present paper, denoted here as Part II, presents extensive objective and subjective comparisons of the corresponding room acoustic measurement and simulation results.By applying the FE method to the low frequency part of the room transfer function (RTF) the study aims at the quantification of potential objective and subjective benefits with regard to the simulation quality in small rooms, when compared to a purely geometrical acoustics approach. The main challenges and limitations in the simulation domain are due to the very small volume, the difficult to determine source and boundary conditions and the considerable diffraction effects (especially at the seats) in the car passenger compartments. In order to keep the complexity of the FE simulations at a manageable level, all boundary conditions were described by acoustic surface impedances and no fluid-structural coupling was considered in the FE simulation model.While the results of the study reveal that an overall good agreement regarding the energy distribution in time and frequency domain is generally possible even in such complex enclosures, the results also clearly show the limitations of the impedance boundary approach in the FE domain as well as the strong sensitivity of the simulation results with regard to the uncertainty in the boundary and source conditions in both simulation domains. It can thus be concluded, that possible fields of application of the FE extension in room acoustic simulations lie in the prediction of the modally dominated low frequency part of the RTF of well defined rooms and in the prediction of sound fields that are strongly affected by near-field or diffraction effects as in the car passenger compartment. However, due to the considerable problems in the determination of realistic boundary conditions for the FE model, improved measurement techniques are urgently needed to further improve the overall simulation quality.     

A novel approach to the simulation of nitroxide spin label EPR spectra from a single truncated dynamical trajectory

A simple effective method for calculation of EPR spectra from a single truncated dynamical trajectory of spin probe orientations is reported. It is shown that an accurate simulation can be achieved from the small initial fraction of a dynamical trajectory until the point when the autocorrelation function of re-orientational motion of spin label has relaxed. This substantially reduces the amount of time for spectra simulation compared to previous approaches, which require multiple full length trajectories (normally of several microseconds) to achieve the desired resolution of EPR spectra. Our method is applicable to trajectories generated from both Brownian dynamics and molecular dynamics (MD) calculations. Simulations of EPR spectra from Brownian dynamical trajectories under a variety of motional conditions including bi-modal dynamics with different hopping rates between the modes are compared to those performed by conventional method. Since the relatively short timescales of spin label motions are realistically accessible by modern MD computational methods, our approach, for the first time, opens the prospect of the simulation of EPR spectra entirely from MD trajectories of real proteins structures.     

Determination of ion quantity by using low-temperature ion density theory and molecular dynamics simulation

In this paper, we report a method by which the ion quantity is estimated rapidly with an accuracy of 4%. This finding is based on the low-temperature ion density theory and combined with the ion crystal size obtained from experiment with the precision of a micrometer. The method is objective, straightforward, and independent of the molecular dynamics(MD)simulation. The result can be used as the reference for the MD simulation, and the method can improve the reliability and precision of MD simulation. This method is very helpful for intensively studying ion crystal, such as phase transition,spatial configuration, temporal evolution, dynamic character, cooling efficiency, and the temperature limit of the ions.     

Stochastic Event-Driven Molecular Dynamics

A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. SEDMD combines event-driven molecular dynamics (EDMD) with the Direct Simulation Monte Carlo (DSMC) method. The polymers are represented as chains of hard-spheres tethered by square wells and interact with the solvent particles with hard-core potentials. The algorithm uses EDMD for the simulation of the polymer chain and the interactions between the chain beads and the surrounding solvent particles. The interactions between the solvent particles themselves are not treated deterministically as in EDMD, rather, the momentum and energy exchange in the solvent is determined stochastically using DSMC. The coupling between the solvent and the solute is consistently represented at the particle level retaining hydrodynamic interactions and thermodynamic fluctuations. However, unlike full MD simulations of both the solvent and the solute, in SEDMD the spatial structure of the solvent is ignored. The SEDMD algorithm is described in detail and applied to the study of the dynamics of a polymer chain tethered to a hard-wall subjected to uniform shear. SEDMD closely reproduces results obtained using traditional EDMD simulations with two orders of magnitude greater efficiency. Results question the existence of periodic (cycling) motion of the polymer chain.     

A new handshaking of Tight-Binding and Molecular Dynamics in multi-scale simulation

A new handshake scheme is presented for tight-binding (TB) and molecular dynamics (MD) for multi-scale simulation of covalent crystals. In the present scheme, when calculating the forces on MD atoms in the handshake region, the TB atoms in close proximity to the MD atoms are treated as MD atoms. The scheme is thus seamless for calculation of MD atoms. When determining the electronic states of the TB subsystem, instead of the four basic atomic orbitals, hybrid orbitals are employed as bases in TB method and also as representing the action of MD atoms on TB atoms. The present handshaking methodology has several advantages. Firstly, it avoids determining the physical parameters required by introducing a new orbital model. Secondly, the “seam” almost decreases by one order of magnitude compared to that of Silogen model. Thirdly, the whole scheme is stable for dynamic simulation.     

Applicability of molecular dynamics method to the pressure-driven gas flow in finite length nano-scale slit pores

This study investigates the applicability of the molecular dynamics (MD) method to the pressure-driven gas flow in finite length nano-scale slit pores. The reflecting particle membrane is introduced to induce a pressure difference between the inlet and outlet. The flow properties are compared with those of the Burnett equations. The inlet and outlet pressures, as well as the mass flow rate in these two simulations are maintained the same by adjusting the tangential momentum accommodation coefficient in the Burnett simulation, which is found to be between 0.4 and 0.5. Qualitative and quantitative agreements are observed between the MD and Burnett simulation results in the bulk of the pore for both streamwise distributions and cross-section profiles. The MD simulation shows an advantage in the near-wall region, in which the wall force field dominates flow behaviour. This study indicates that MD simulation can be used to describe the pressure-driven gas flow characteristics in finite length nano-scale slit pores.     

Finite element modelling for fatigue stress analysis of large suspension bridges

Fatigue is an important failure mode for large suspension bridges under traffic loadings. However, large suspension bridges have so many attributes that it is difficult to analyze their fatigue damage using experimental measurement methods. Numerical simulation is a feasible method of studying such fatigue damage. In British standards, the finite element method is recommended as a rigorous method for steel bridge fatigue analysis. This paper aims at developing a finite element (FE) model of a large suspension steel bridge for fatigue stress analysis. As a case study, a FE model of the Tsing Ma Bridge is presented. The verification of the model is carried out with the help of the measured bridge modal characteristics and the online data measured by the structural health monitoring system installed on the bridge. The results show that the constructed FE model is efficient for bridge dynamic analysis. Global structural analyses using the developed FE model are presented to determine the components of the nominal stress generated by railway loadings and some typical highway loadings. The critical locations in the bridge main span are also identified with the numerical results of the global FE stress analysis. Local stress analysis of a typical weld connection is carried out to obtain the hot-spot stresses in the region. These results provide a basis for evaluating fatigue damage and predicting the remaining life of the bridge.