scholarly journals Mesoscale structures at complex fluid–fluid interfaces: a novel lattice Boltzmann/molecular dynamics coupling

Soft Matter ◽  
2013 ◽  
Vol 9 (42) ◽  
pp. 10092 ◽  
Author(s):  
Marcello Sega ◽  
Mauro Sbragaglia ◽  
Sofia S. Kantorovich ◽  
Alexey O. Ivanov
Keyword(s):  
Molecular Dynamics ◽  
Lattice Boltzmann ◽  
Fluid Interfaces ◽  
Mesoscale Structures ◽  
Complex Fluid

Numerical Methods for the Kinetic Theory of Fluids

2018 ◽  
Author(s):  
Sauro Succi
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Numerical Methods ◽  
Kinetic Theory ◽  
Computational Efficiency ◽  
Lattice Boltzmann ◽  
Direct Simulation Monte Carlo ◽  
Particle Methods ◽  
Direct Simulation ◽  
Simulation Monte Carlo

This chapter provides a bird’s eye view of the main numerical particle methods used in the kinetic theory of fluids, the main purpose being of locating Lattice Boltzmann in the broader context of computational kinetic theory. The leading numerical methods for dense and rarified fluids are Molecular Dynamics (MD) and Direct Simulation Monte Carlo (DSMC), respectively. These methods date of the mid 50s and 60s, respectively, and, ever since, they have undergone a series of impressive developments and refinements which have turned them in major tools of investigation, discovery and design. However, they are both very demanding on computational grounds, which motivates a ceaseless demand for new and improved variants aimed at enhancing their computational efficiency without losing physical fidelity and vice versa, enhance their physical fidelity without compromising computational viability.

scholarly journals The influence of motility on bacterial accumulation in a microporous channel

Soft Matter ◽  
2021 ◽  
Author(s):  
Miru Lee ◽  
Christoph Lohrmann ◽  
Kai Szuttor ◽  
Harold Auradou ◽  
Christian Holm
Keyword(s):  
Molecular Dynamics ◽  
Porous Media ◽  
Molecular Dynamics Simulations ◽  
Lattice Boltzmann ◽  
Square Channel ◽  
Cylindrical Obstacle ◽  
Bacterial Accumulation ◽  
Dynamics Simulations ◽  
Transport Of Bacteria

We study the transport of bacteria in a porous media modeled by a square channel containing one cylindrical obstacle via molecular dynamics simulations coupled to a lattice Boltzmann fluid.

Continuum and Molecular Dynamics Studies of the Hydrodynamics of Colloids Straddling a Fluid Interface

2021 ◽  
Vol 54 (1) ◽  
Author(s):  
Charles Maldarelli ◽  
Nicole T. Donovan ◽  
Subramaniam Chembai Ganesh ◽  
Subhabrata Das ◽  
Joel Koplik
Keyword(s):  
Molecular Dynamics ◽  
Characteristic Size ◽  
Two Dimensions ◽  
Annual Review ◽  
Publication Date ◽  
Fluid Interfaces ◽  
Particle Interactions ◽  
Fluid Interface ◽  
Interfacial Energies ◽  
Multiple Particle

Colloid-sized particles (10 nm–10 μm in characteristic size) adsorb onto fluid interfaces, where they minimize their interfacial energy by straddling the surface, immersing themselves partly in each phase bounding the interface. The energy minimum achieved by relocation to the surface can be orders of magnitude greater than the thermal energy, effectively trapping the particles into monolayers, allowing them freedom only to translate and rotate along the surface. Particles adsorbed at interfaces are models for the understanding of the dynamics and assembly of particles in two dimensions and have broad technological applications, importantly in foam and emulsion science and in the bottom-up fabrication of new materials based on their monolayer assemblies. In this review, the hydrodynamics of the colloid motion along the surface is examined from both continuum and molecular dynamics frameworks. The interfacial energies of adsorbed particles is discussed first, followed by the hydrodynamics, starting with isolated particles followed by pairwise and multiple particle interactions. The effect of particle shape is emphasized, and the role played by the immersion depth and the surface rheology is discussed; experiments illustrating the applicability of the hydrodynamic studies are also examined. Expected final online publication date for the Annual Review of Fluid Mechanics, Volume 54 is January 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

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