Multiscale simulations of nanofluidics: Recent progress and perspective

Abstract

Nanofluidics research has achieved a significant growth over the past few years. New phenomena of nanoscaled fluid flows are being reported continuously, such as altered liquid properties, fast flows, and ion rectification, which attract tremendous research interests in many fields, such as membrane science, biological nanochips, and energy conventions. Multiscale simulations, covering quantum mechanics, molecular mechanics, coarse‐grained particle dynamics (mesoscale), and continuum mechanics, have shown their great advantages in studying the new frontier of nanofluidics in academia and industry, which is in range of 1–1000 nm scale. These simulations provide the opportunity to visualize the nanofluidics applications existed in the minds of scientists and then guide experimental design to realize the potential of nanofluidics applications in industrial. In this article, we attempt to give a comprehensive review of nanofluidics from the aspect of multiscale simulations. The methodology and role of various simulation methods used in the investigation of nanofluidics are presented. The properties and characteristics of nanofluidics are summarized. The applications of nanofluidics in recent years are emphasized. And then the development of simulation methods and the application of nanofluidics are also prospected.This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Software > Simulation Methods

Multiscale simulation of fluids: coupling molecular and continuum

“…The constraint C can be either holonomic (a function of position and time only C(r,t) = 0), or non-holonomic (a function of position, velocity, and time, C(r, : r,t) = 0). It is known that eqn (12), when used in the Euler-Lagrange form, does not give the correct equations of motion for non-holonomic constraints, 148 although some controversy exists. † This controversy is important as the original work of O'Connell and Thompson, 31 used an Euler-Lagrange equation with a constraint on the momentum of the MD system, see O'Connell 151 for full details.…”

“…Both the fundamental and practical researches will benefit from these applications, and the multiscale simulations will have a promising future. A recent review of multiscale modelling for nanofluids 12 suggests further development and improvement are required before these methods can be applied to the study of nanofluidics.…”

“…Therefore, this does not aim to be a thorough review of the literature for every single simulation method, there have been a wide range of reviews. [6][7][8][9][10][11][12] We also do not aim to discuss aspects, such as the creation of coarse-grained models from bottom-up approaches (e.g. iterative Boltzmann inversion methods, free energy methods, etc.…”

“…The theoretical contributions are shown in red, [31][32][33][34][35][36][37][38][39][40][41][42][43][44]51,[56][57][58]60,62 the applications are shown in black, 7,[45][46][47][48]50,[52][53][54][55]59,61 and the review articles are shown in blue. 6,[8][9][10][11][12]49,63 This journal is © the Owner Societies 2024 a preferred model. With this in mind, we focus in this perspective on trying to present a unified framework which can link together various models applied throughout the literature.…”