Time-dependent generalized polynomial chaos

Generalized polynomial chaos (gPC) has non-uniform convergence and tends to break down for long-time integration. The reason is that the probability density distribution (PDF) of the solution evolves as a function of time. The set of orthogonal polynomials associated with the initial distribution will therefore not be optimal at later times, thus causing the reduced efficiency of the method for long-time integration. Adaptation of the set of orthogonal polynomials with respect to the changing PDF removes the error with respect to long-time integration. In this method new stochastic variables and orthogonal polynomials are constructed as time progresses. In the new stochastic variable the solution can be represented exactly by linear functions. This allows the method to use only low order polynomial approximations with high accuracy. The method is illustrated with a simple decay model for which an analytic solution is available and subsequently applied to the three mode Kraichnan–Orszag problem with favorable results.     

Monte-Carlo simulation of heavy-ion collisions

We present Monte-Carlo simulations for heavy-ion collisions combining PYTHIA and the McGill-AMY formalism to describe the evolution of hard partons in a soft background, modelled using hydrodynamic simulations. MARTINI generates full event configurations in the high p_T region that take into account thermal QCD and QED effects as well as effects of the evolving medium. This way it is possible to perform detailed quantitative comparisons with experimental observables.     

Coarse-grained computation for particle coagulation and sintering processes by linking Quadrature Method of Moments with Monte-Carlo

The study of particle coagulation and sintering processes is important in a variety of research studies ranging from cell fusion and dust motion to aerosol formation applications. These processes are traditionally simulated using either Monte-Carlo methods or integro-differential equations for particle number density functions. In this paper, we present a computational technique for cases where we believe that accurate closed evolution equations for a finite number of moments of the density function exist in principle, but are not explicitly available. The so-called equation-free computational framework is then employed to numerically obtain the solution of these unavailable closed moment equations by exploiting (through intelligent design of computational experiments) the corresponding fine-scale (here, Monte-Carlo) simulation. We illustrate the use of this method by accelerating the computation of evolving moments of uni- and bivariate particle coagulation and sintering through short simulation bursts of a constant-number Monte-Carlo scheme.     

A two-step strategy for numerical simulation of radiative transfer with anisotropic scattering and reflection

This article presents a two-step procedure for the computation of radiative heat transfer with anisotropic scattering and reflection. It is based on a concept that the coincident processes of absorption and scattering/reflection can be separated factitiously. All medium elements and wall surfaces are supposed to be pure-absorbing when receiving incident radiation. Afterwards they emit the scattered/reflected radiations. The absorption of both the initial and the secondary radiations can be assessed by the direct exchange area. It is needed to repeat the processes for a few times until the radiations are substantially absorbed. For anisotropic scattering/reflection, a vector summation obtains the directional distribution of emissive power. The method is validated by several benchmark computations in terms of emissive power and heat transfer coefficients. It is shown that the method gives more accurate solution than the isotropic scaling for the heat transfer in anisotropically scattering media.     

用于偏振散射光谱术研究的并行蒙特卡罗程序

偏振散射光谱术是一种新型的早期癌症无损光学检测技术。目前,对这一技术的机理研究缺乏较好的理论手段。引入并行计算方法,采用斯托克斯(Stokes)参量和米勒(Müller)矩阵分别描述光子包和介质的偏振特性,实现了可用于模拟偏振散射光谱的并行偏振蒙特卡罗程序。程序基于消息传递接口(Message passing interface, MPI)并行开发平台,采用主-从(Master-slaver)并行计算模型,并用任务池方法实现动态负载平衡。混浊介质后向偏振散射光谱的模拟和实验结果对照证实了程序的正确性;程序并行效率分析表明了程序在任务规模和节点规模上具有良好的可扩展性,对于较大规模的任务,使用n个从节点的模拟时间约为使用1个从节点模拟时间的1/n倍。     

Exploration of large amplitude motions in the Ca+Ar2 complex

ABSTRACT

We present a theoretical study of the ground electronic state potential of the Ca⁺Ar₂ complex and of its photoabsorption spectra, simulated at temperatures ranging between 20 and 220?K. These calculations exploit a Monte-Carlo (MC) method, based on a one-electron pseudo-potential approach. A pairwise additive potential fitted to coupled cluster ab initio points, is used to model the Ca⁺Ar₂ complex. Our study shows that the most stable form of Ca⁺Ar₂ is a bent C_2v structure, whereas the linear isomer is located at around 90?±?10?cm^?1 above in energy. The analysis of the photoabsorption spectra establishes that a structural transition from bent Ca⁺Ar₂ to linear ArCa⁺Ar occurs at T～100?K. Trends in binding energies of both isomers, bond lengths and bond angles are also discussed. Molecular orbital overlaps provide an explanation for the order of stability between the bent and linear structures.     

A new simulation method for the determination of forces in polymer/colloid systems

We introduce a new simulation method, which we call the contact-distribution method, for the determination of the Helmholtz potential for polymer/colloid systems from lattice Monte-Carlo simulations. This method allows one to obtain forces between finite or semi-infinite objects of any arbitrary shape and dimensions in the presence of polymer chains in solution or physisorbed or chemisorbed at interfaces. We illustrate the application of the method using two examples: (i) the interaction between the tip of an atomic force microscope (AFM) and a single, end-grafted polymer chain and (ii) the interaction between an AFM tip and a polymer brush. Numerical results for the first two cases illustrate how the method can be used to confirm and extend scaling laws for forces and Helmholtz potentials, to examine the effects of the shapes and sizes of the objects and to examine conformational transitions in the polymer chains. Received: 15 May 1998 / Revised: 11 June 1998 / Accepted: 12 June 1998     

Monte-Carlo analysis of tracer diffusion mechanisms in YBa2Cu3O6+c

A method for estimating, via the Monte-Carlo simulation, the most often realized diffusion mechanisms in 2D ordered structures is presented. Taking as an example the diffusion of oxygen ions in high temperature superconductor we propose several diffusion mechanisms and show to what extent they depend on the temperature and concentration of the diffusing particles. Our results are compared with the ones proposed earlier on the basis of energy arguments. We find also additional trajectories, different from those earlier reported in that system. Received 9 November 1998     

Sparse finite element methods for operator equations with stochastic data

Let A: V → V′ be a strongly elliptic operator on a d-dimensional manifold D (polyhedra or boundaries of polyhedra are also allowed). An operator equation Au = f with stochastic data f is considered. The goal of the computation is the mean field and higher moments of the solution. We discretize the mean field problem using a FEM with hierarchical basis and N degrees of freedom. We present a Monte-Carlo algorithm and a deterministic algorithm for the approximation of the moment for k⩾1. The key tool in both algorithms is a “sparse tensor product” space for the approximation of with O(N(log N) ^k−1) degrees of freedom, instead of N ^k degrees of freedom for the full tensor product FEM space. A sparse Monte-Carlo FEM with M samples (i.e., deterministic solver) is proved to yield approximations to with a work of O(M N(log N) ^k−1) operations. The solutions are shown to converge with the optimal rates with respect to the Finite Element degrees of freedom N and the number M of samples. The deterministic FEM is based on deterministic equations for in D ^k ⊂ ℝ^kd. Their Galerkin approximation using sparse tensor products of the FE spaces in D allows approximation of with O(N(log N) ^k−1) degrees of freedom converging at an optimal rate (up to logs). For nonlocal operators wavelet compression of the operators is used. The linear systems are solved iteratively with multilevel preconditioning. This yields an approximation for with at most O(N (log N) ^k+1) operations. This work was supported under IHP Network “Breaking Complexity” by the Swiss BBW under grant No. 02.0418     

Perturbative solution to order βɛ of the Percus-Yevick equation for triangular well potential forn=2

The radial distribution function for a fluid in which the molecules interactvia a triangular well potential is considered. Expanding the radial distribution function in pwoers of βɛ, where ɛ is the depth of the potential andβ=1/k _BT the first-order terms are calculated analytically using the Percus-Yevick theory in the Baxter’s formulation. The first-order terms in the direct correlation functionc(r) are also calculated. The first- and second-order terms in the free energy obtained from the energy equation of state are calculated and compared with other calculations. An erratum to this article is available at .