Related papers: Concurrent coupling of atomistic simulation and me…
The design and optimization of cryogenic propellant storage tanks for NASA's future space missions require fast and accurate predictions of long-term fluid behaviors. Computational fluid dynamics (CFD) techniques are high-fidelity but…
A mesoscale model with molecular resolutions is presented for the dipalmitoyl-phosphatidylcholine (DPPC) and 1-palmitoyl-2-oleyl-sn-glycero-3-phosphocholine (POPC) monolayer simulations at the air-water interface using many-body dissipative…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…
Multiparticle collision dynamics (MPCD) is a flexible and robust mesoscale computational technique for simulating solvent-mediated hydrodynamic interactions in soft materials. Here, we provide a critical overview of the MPCD method and…
Understanding the complex viscoelastic properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for the topological constraints in…
Coarse-grained, mesoscale simulations are invaluable for studying soft condensed matter because of their ability to model systems in which a background solvent plays a significant role but is not the primary interest. Such methods generally…
Many-body dissipative particle dynamics (MDPD) is a mesoscale method capable of reproducing liquid-vapour coexistence in a single simulation. Despite having been introduced more than a decade ago, this method remains broadly unexplored and,…
We address in this thesis the current need to design new parallel algorithms and tools that ease the development of geodynamic modelling applications that are suited for today's and tomorrow's hardware. We present (1) the MATLAB HPC…
A novel, particle based, probabilistic approach for the simulation of cloud microphysics is proposed, which is named the Super-Droplet Method (SDM). This method enables accurate simulation of cloud microphysics with less demanding cost in…
Although continuum theories have been proven quite robust to describe confined fluid flow at molecular length scales, molecular dynamics (MD) simulations reveal mechanistic insights into the interfacial dissipation processes. Most MD…
The molecular structure of moving contact lines (MCLs) and the emergence of a corresponding macroscopic dissipation have made the MCL a paradigm of fluid dynamics. Through novel averaging techniques that remove capillary waves smearing we…
In order to run Computational Fluid Dynamics (CFD) codes on large scale infrastructures, parallel computing has to be used because of the computational intensive nature of the problems. In this paper we investigate the ADAPT platform where…
We show that simulations of polymer rheology at a fluctuating mesoscopic scale and at the macroscopic scale where flow instabilities occur can be achieved at the same time with dissipative particle dynamics (DPD) technique.} We model the…
An approach based on a lattice version of the Boltzmann kinetic equation for describing multi-phase flows in nano- and micro-corrugated devices is proposed. We specialize it to describe the wetting/dewetting transition of fluids in presence…
Fluid flow simulation is a highly active area with applications in a wide range of engineering problems and interactive systems. Meshless methods like the Moving Particle Semi-implicit (MPS) are a great alternative to deal efficiently with…
We present a novel reduced-order fluid simulation technique leveraging Dynamic Mode Decomposition (DMD) to achieve fast, memory-efficient, and user-controllable subspace simulation. We demonstrate that our approach combines the strengths of…
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at…
Super-Droplet Method (SDM) is a probabilistic Monte-Carlo-type model of particle coagulation process, an alternative to the mean-field formulation of Smoluchowski. SDM as an algorithm has linear computational complexity with respect to the…
First, a meshless simulation method is presented for multiphase fluid-particle flows with a two-way coupled Smoothed Particle Hydrodynamics (SPH) for the fluid and the Discrete Element Method (DEM) for the solid phase. The unresolved fluid…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…