Related papers: Mapping molecular models to continuum theories for…
Using fluctuating hydrodynamics we describe the slow build-up of long range spatial correlations in a freely evolving fluid of inelastic hard spheres. In the incompressible limit, the behavior of spatial velocity correlations (including…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
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 investigate how models of fluid properties and boundary conditions influence predictions of convective mixing in confined porous media, with relevance to subsurface carbon dioxide storage. Using high-resolution simulations at high…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
Recent laboratory experiments on solute migration in composite porous columns have shown an asymmetry in the solute arrival time upon reversal of the flow direction, which is not explained by current paradigms of transport. In this work, we…
Many complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal scales present in the flow. The accuracy of…
A comprehensive scheme for the spatial discretisation of continuity equation, momentum advection and normal and shear stresses at the fluid interfaces is presented for numerically simulating the incompressible two phase flows based on the…
The correct choice of interface conditions and effective parameters for coupled macroscale free-flow and porous-medium models is crucial for a complete mathematical description of the problem under consideration and for accurate numerical…
Self-sustained dynamical phases of living matter can exhibit remarkable similarities over a wide range of scales, from mesoscopic vortex structures in microbial suspensions and motility assays of biopolymers to turbulent large-scale…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
The continuum theory of partially fluidized shear granular flows is tested and calibrated using two dimensional soft particle molecular dynamics simulations. The theory is based on the relaxational dynamics of the order parameter that…
We propose a hemodynamic reduced-order model bridging macroscopic and meso-scopic blood flow circulation scales from arteries to capillaries. In silico tree like vascular geometries, mathematically described by graphs, are synthetically…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
We introduce a diffuse interface model describing the evolution of a mixture of two different viscous incompressible fluids of equal density. The main novelty of the present contribution consists in the fact that the effects of temperature…
We introduce fluctuating hydrodynamics approaches on surfaces for capturing the drift-diffusion dynamics of particles and microstructures immersed within curved fluid interfaces of spherical shape. We take into account the interfacial…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
The influence of nonequilibrium bulk conditions on the properties of the interfaces exhibited by a kinetic Ising--like model system with nonequilibrium steady states is studied. The system is maintained out of equilibrium by perturbing the…
The viscosity and self-diffusion constant of particle-based mesoscale hydrodynamic methods, multi-particle collision dynamics (MPC) and dissipative particle dynamics (DPD), are investigated, both with and without angular-momentum…
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…