Hydrodynamic and transport behavior of solid nanoparticles simulated with dissipative particle dynamics

IF 1.7 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Jeffery Haugen, Jesse D. Ziebarth, E. Eckstein, M. Laradji, Yongmei Wang
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Abstract

Inertial migration of micro- and nanoparticles flowing through microchannels is commonly used for particle separation, sorting, and focusing on many lab-on-a-chip devices. Computer simulations of inertial migration of nanoparticles by mesoscale simulation methods, such as Dissipative Particle Dynamics (DPD) would be helpful to future experimental development of these lab-on-a-chip devices. However, the conventional DPD approach has a low Schmidt number and its ability to model inertial migration is questioned. In this work, we examine the ability of DPD simulations to investigate the inertial migration of rigid nanoparticles flowing through a slit channel. By varying the exponent and cutoff distance in the weight function of the random and dissipative forces, DPD models with Schmidt number varying between 1 and 370 were examined. We show that solvent penetration into nanoparticles and solvent-induced attraction between nanoparticles can be controlled by choosing appropriate interaction coefficients of the DPD conservative force and that these properties are not influenced by the Schmidt number of the DPD model. On the other hand, hydrodynamic properties and transport behaviour of rigid nanoparticles are influenced by the Schmidt number. With the conventional DPD model, nanoparticles tend to be evenly distributed across the channel and do not remain in steady-state positions during flow. At high Schmidt numbers, the particles migrate to long-lasting steady-state positions located between the channel center and walls, in agreement with known experimental observations. We conclude that to properly simulate inertial migration, modifications to the conventional DPD model that yield a high Schmidt number are required.
用耗散粒子动力学模拟固体纳米粒子的流体动力学和输运行为
流经微通道的微米和纳米颗粒的惯性迁移通常用于颗粒分离、分选,并专注于许多芯片实验室设备。通过耗散粒子动力学(DPD)等中尺度模拟方法对纳米颗粒惯性迁移的计算机模拟将有助于这些芯片实验室设备的未来实验发展。然而,传统的DPD方法具有较低的施密特数,并且其对惯性偏移建模的能力受到质疑。在这项工作中,我们检查了DPD模拟研究刚性纳米颗粒在狭缝通道中流动的惯性迁移的能力。通过改变随机力和耗散力的权函数中的指数和截止距离,检验了施密特数在1到370之间变化的DPD模型。我们表明,溶剂对纳米颗粒的渗透和溶剂诱导的纳米颗粒之间的吸引力可以通过选择适当的DPD保守力的相互作用系数来控制,并且这些性质不受DPD模型的施密特数的影响。另一方面,刚性纳米颗粒的流体力学性质和输运行为受到施密特数的影响。在传统的DPD模型中,纳米颗粒倾向于均匀分布在通道上,并且在流动过程中不会保持在稳态位置。在高施密特数下,粒子迁移到位于通道中心和壁之间的长期稳态位置,这与已知的实验观察结果一致。我们得出的结论是,为了正确模拟惯性偏移,需要对传统的DPD模型进行修改,以产生高施密特数。
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来源期刊
Advances in Natural Sciences: Nanoscience and Nanotechnology
Advances in Natural Sciences: Nanoscience and Nanotechnology NANOSCIENCE & NANOTECHNOLOGYMATERIALS SCIE-MATERIALS SCIENCE, MULTIDISCIPLINARY
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