LB3D: A parallel implementation of the Lattice-Boltzmann method for simulation of interacting amphiphilic fluids-猫眼课题宝

DOI：

10.1016/j.cpc.2017.03.013

发表时间：

2017-08

期刊：

Comput. Phys. Commun.

影响因子：

通讯作者：

中科院分区：

其他

文献类型：

作者：

Sebastian Schmieschek;L. Shamardin;Stefan Frijters;T. Krüger;U. Schiller;J. Harting;P. Coveney

我们介绍7.1版本的晶格玻尔兹曼代码LB3D。在并行程序和支持工具的基础上，LB3D版本7作为一个开源项目提供了研究代码功能的一个子集，这些工具已经利用高性能计算资源进行了近二十年的研究。在这里，我们描述了算法的理论基础以及实现的计算方面。该软件包通过模拟非混相和两亲性三元流体混合物（如水-油表面活性剂体系）中自组装产生的介相进行了验证。测试了表面活性剂种类对独立分解动力学的影响，并描述了简单二元混合物的体心立方（BCC）模型多孔介质渗透率的定量测量。报告了该代码在当前超级计算机体系结构上的单核性能和缩放行为。程序摘要程序标题：lb3d程序文件doi:http://dx.doi.org/10.17632/9g9x2wr8z8.1Licensing条款：BSD 3- clause编程语言：FORTRAN90， Python， c问题性质：单相，二元不混相和三元两亲流体的流体动力学解。在介观尺度上模拟由混相和非混相流体组分以及两亲性组分组成的流体混合物。观察到的现象包括介观复杂流体相的自组织和流体在多孔介质中的输运。求解方法：用三维离散相空间（D3Q19）中的单粒子速度分布函数描述流体动力学的Lattice-Boltzmann (lattice-Bhatnagar-Gross-Krook， LBGK)[1,2,3]方法[4,5,6]。多相相互作用采用现象学伪势方法建模[7,8]，两亲相互作用利用额外的偶极子场[9,10]。实体边界采用简单的回弹边界条件和附加的伪势润湿相互作用[11]进行建模。附加评论包括限制和不寻常的功能：该版本的目的是提供一个重构的LB3D最小版本，适合作为一个起点，用于集成基于并行计算和IO功能的附加功能。[1]。苏奇，晶格玻尔兹曼方程：流体力学及以后，牛津大学出版社，2001。[8]李建平，李建平，软物质系统的晶格玻尔兹曼模拟，中国科学院学报。科学通报，2009(5):379 - 379。李建军，郭建军，郭建军，复杂流场的栅格-玻尔兹曼方法，流体力学学报，42 (2010):439 - 439.[X]他,L.-S。罗，晶格-玻尔兹曼方程的先验推导，物理学。Rev. E 55 (1997) R6333。他,L.-S。晶格玻尔兹曼方法理论：从玻尔兹曼方程到晶格玻尔兹曼方程，物理学。Rev. 56.[6]钱洪，D ' humimacimres， P. Lallemand， Navier-Stokes方程的点阵BGK模型，物理学报17 (1992)479.[j]。单海燕，陈海燕，基于栅格-玻尔兹曼模型的多相流动模拟，物理学报，47 (1993),1815.[j]。杨建军，杨建军，杨建军。基于粒子间相互作用的多分量晶格-玻尔兹曼模型，统计物理学报，31 (1995)379.[j]。陈，B. Boghosian， P.V. Coveney， M. Nekovee，两亲性流体的三晶格- boltzmann模型，伦敦皇家学会学报A 456(2000) 2043。Nekovee， P. V. Coveney， H. Chen， B. M. Boghosian，两亲性流体相互作用的Lattice-Boltzmann模型，物理学报。Rev. 62(2000) 8282…

We introduce the lattice-Boltzmann code LB3D, version 7.1. Building on a parallel program and supporting tools which have enabled research utilising high performance computing resources for nearly two decades, LB3D version 7 provides a subset of the research code functionality as an open source project. Here, we describe the theoretical basis of the algorithm as well as computational aspects of the implementation. The software package is validated against simulations of meso-phases resulting from self-assembly in ternary fluid mixtures comprising immiscible and amphiphilic components such as water–oil–surfactant systems. The impact of the surfactant species on the dynamics of spinodal decomposition are tested and quantitative measurement of the permeability of a body centred cubic (BCC) model porous medium for a simple binary mixture is described. Single-core performance and scaling behaviour of the code are reported for simulations on current supercomputer architectures.Program summaryProgram Title:LB3DProgram Files doi:http://dx.doi.org/10.17632/9g9x2wr8z8.1Licensing provisions:BSD 3-clauseProgramming language:FORTRAN90, Python, CNature of problem:Solution of the hydrodynamics of single phase, binary immiscible and ternary amphiphilic fluids. Simulation of fluid mixtures comprising miscible and immiscible fluid components as well as amphiphilic species on the mesoscopic scale. Observable phenomena include self-organisation of mesoscopic complex fluid phases and fluid transport in porous media.Solution method:Lattice-Boltzmann (lattice-Bhatnagar–Gross–Krook, LBGK) [1, 2, 3] method describing fluid dynamics in terms of the single particle velocity distribution function in a 3-dimensional discrete phase space (D3Q19) [4, 5, 6]. Multiphase interactions are modelled using a phenomenological pseudo-potential approach [7, 8] with amphiphilic interactions utilising an additional dipole field [9, 10]. Solid boundaries are modelled using simple bounce-back boundary conditions and additional pseudo-potential wetting interactions [11].Additional comments including Restrictions and Unusual features:The purpose of the release is the provision of a refactored minimal version of LB3D suitable as a starting point for the integration of additional features building on the parallel computation and IO functionality. [1]S. Succi, The Lattice Boltzmann Equation: For Fluid Dynamics and Beyond, Oxford University Press, 2001.[2]B. Dünweg, A. Ladd, Lattice Boltzmann simulations of soft matter systems, Adv. Poly. Sci. 221 (2009) 89–166[3]C. K. Aidun, J. R. Clausen, Lattice-Boltzmann Method for Complex Flows, Annual Review of Fluid Mechanics 42 (2010) 439.[4]X. He, L.-S. Luo, A priori derivation of the lattice-Boltzmann equation, Phys. Rev. E 55 (1997) R6333.[5]X. He, L.-S. Luo, Theory of the lattice Boltzmann method: from the Boltzmann equation to the lattice Boltzmann equation, Phys. Rev. E 56.[6]Y. H. Qian, D. D’Humiéres, P. Lallemand, Lattice BGK Models for Navier–Stokes Equation, Europhysics Letters 17 (1992) 479.[7]X. Shan, H. Chen, Lattice-Boltzmann model for simulating flows with multiple phases and components, Physical Review E 47 (1993) 1815.[8]X. Shan, G. Doolen, Multicomponent lattice-Boltzmann model with interparticle interaction, Journal of Statistical Physics 81 (1995) 379.[9]H. Chen, B. Boghosian, P.V. Coveney, M. Nekovee, A ternary lattice-Boltzmann model for amphiphilic fluids, Proceedings of the Royal Society of London A 456 (2000) 2043.[10]M. Nekovee, P. V. Coveney, H. Chen, B. M. Boghosian, Lattice-Boltzmann model for interacting amphiphilic fluids, Phys. Rev. E 62 (2000) 8282 …

LB3D: A parallel implementation of the Lattice-Boltzmann method for simulation of interacting amphiphilic fluids

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