Related papers: Multiscale Hydrophobic Lipid Dynamics Simulated by…
In this paper, we applied the Shan-Chen multiphase Lattice Boltzmann method to simulate two different parameters, contact angle (a static parameter) and slip length (a dynamic parameter), and we proposed a relationship between them by…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
This paper presents an improved immersed moving boundary model (IBM) for solving complex fluid-particle interactions in a coupled lattice Boltzmann method (LBM) and an adhesive discrete element method (DEM), using the "partially saturated…
Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
Immersed methods discretize boundary conditions for complex geometries on background Cartesian grids. This makes such methods especially suitable for two-way coupled flow-body problems, where the body mechanics are partially driven by…
In the present paper, a fluid-particle coupling method is directly derived from the Navier-Stokes equations (NSE) by applying the concept of volume-filtering, yielding a physically consistent methodology to incorporate solid wall boundary…
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
We study the settling of solid particles within a viscous incompressible fluid contained in a two-dimensional channel, where the mass density of the particles is slightly greater than that of the fluid. The fluid-structure interaction…
Using a path integral approach, we derive and study the hydrodynamic equations and large deviation functions for three active lattice gases. After a review of the path integral for master equations, we first look at a one dimensional model…
We introduce a novel approach to simulate the interaction between fluids and thin elastic solids without any penetration. Our approach is centered around an optimization system augmented with barriers, which aims to find a configuration…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the finite-size effects on diffusion of lipids, proteins, and carbon…
Rigid particles in a Stokesian fluid can physically not overlap, as a thin layer of fluid always separates a particle pair, exerting increasingly strong repulsive forces on the bodies for decreasing separations. Numerically, resolving these…
In this paper we propose an accurate, and computationally efficient method for incorporating adaptive spatial resolution into weakly-compressible Smoothed Particle Hydrodynamics (SPH) schemes. Particles are adaptively split and merged in an…
We present herein the derivation of a lubrication-mediated (LM) quasi-potential model for droplet rebounds off deep liquid baths, assuming the presence of a persistent dynamic air layer which acts as a lubricating pressure transfer. We then…
The study of interactions between biomimetic membranes and micron-sized particles is crucial for understanding various biological processes. Here, we control microparticle spontaneous engulfment by giant lipid vesicles by tuning particle…
This work presents a robust and efficient sharp interface immersed boundary (IBM) framework, which is applicable for all-speed flow regimes and is capable of handling arbitrarily complex bodies (stationary or moving). The work deploys an…