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arXiv 1306.0788cond-mat.soft
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复杂流体-流体界面的介观结构:一种新的格子Boltzmann /分子动力学耦合

Mesoscale Structures at Complex Fluid-Fluid Interfaces: a Novel Lattice Boltzmann / Molecular Dynamics Coupling

Marcello Sega, Mauro Sbragaglia, Sofia Sergeevna Kantorovich, Alexey Olegovich Ivanov

摘要:

具有吸附颗粒的介观结构的复杂流体-流体界面是新设计材料的关键组成部分,其不断丰富软物质领域。模拟工具,能够应付这些系统的不同尺度的特点是有效的理论研究的基本要求。在本文中,我们提出了一种新的模拟方法,Ahlrichs和Dünweg的方法的基础上[Ahlrichs和Dünweg,Int. J. Mod. Phys. C,1998,9,1429],耦合的“山陈”多组分格子玻尔兹曼技术的非格子分子动力学,以有效地模拟复杂的流体-流体界面。我们演示了如何使用这种方法来研究广泛的一类具有挑战性的问题。给出了几个例子,与重音双连续相的形成在磁流体溶液和铁磁流体乳液。我们还表明,溶剂化自由能在粒子-流体相互作用中的引入揭示了隐藏的,多尺度性质的粒子-流体耦合,允许对称地(和可互换地)处理系统的晶格和晶格外的组件。

英文摘要:

Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the different scales characterizing these systems are fundamental requirements for efficient theoretical investigations. In this paper we present a novel simulation method, based on the approach of Ahlrichs and Dünweg [Ahlrichs and Dünweg, Int. J. Mod. Phys. C, 1998, 9, 1429], that couples the "Shan-Chen" multicomponent Lattice Boltzmann technique to off-lattice molecular dynamics to simulate efficiently complex fluid-fluid interfaces. We demonstrate how this approach can be used to study a wide class of challenging problems. Several examples are given, with an accent on bicontinuous phases formation in polyelectrolyte solutions and ferrofluid emulsions. We also show that the introduction of solvation free energies in the particle-fluid interaction unveils the hidden, multiscale nature of the particle-fluid coupling, allowing to treat symmetrically (and interchangeably) the on-lattice and off-lattice components of the system.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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