Related papers: Real-fluid Transport Property Computations Based o…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
Fully-convolutional neural networks (FCN) were proven to be effective for predicting the instantaneous state of a fully-developed turbulent flow at different wall-normal locations using quantities measured at the wall. In Guastoni et al.…
In this paper we compare the heave, surge, and pitch dynamics of a submerged cylindrical point absorber, simulated using potential flow and fully-resolved computational fluid dynamics (CFD) models. The potential flow model is based on the…
Non-linear simulations of filament propagation in a realistic MAST SOL flux tube geometry using the BOUT++ fluid modelling framework show an isolation of the dynamics of the filament in the divertor region from the midplane region due to…
One of the biggest challenges for simulating the Boltzmann equation is the evaluation of fivefold collision integral. Given the recent successes of deep learning and the availability of efficient tools, it is an obvious idea to try to…
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a prototypical symmetrical Lennard-Jones…
The interplay between electronic interactions and disorder is neglected in the conventional Boltzmann theory of transport, yet can play an essential role in determining the resistivity of unconventional metals. When quasiparticles are…
A fundamental step in the rational design of vascular targeted particles is the firm adhesion at the blood vessel walls. Here, a combined Lattice Boltzmann Immersed Boundary model is presented for predicting the near wall dynamics of…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated…
Lennard-Jones (LJ) fluids serve as an important theoretical framework for understanding molecular interactions. Binary LJ fluids, where two distinct species of particles interact based on the LJ potential, exhibit rich phase behavior and…
We introduce a novel mesoscopic computational model based on a multiphase-multicomponent lattice Boltzmann method for the simulation of self-phoretic particles in the presence of liquid-liquid interfaces. Our model features fully resolved…
The present study provides a systematic derivation of a phase-field version of the momentum, mass and heat transport equations, while accounting for chemical reactions in the fluid phase. To achieve this goal, the volume averaging technique…
Over the past few decades, tremendous progress has been made in the development of particle-based discrete simulation methods versus the conventional continuum-based methods. In particular, the lattice Boltzmann (LB) method has evolved from…
Superdiffusion is an anomalous transport behavior. Recently, a new mechanism, termed the ``nodal mechanism," has been proposed to induce superdiffusion in quantum models. However, existing realizations of the nodal mechanism have so far…
We develop a relativistic lattice Boltzmann model capable of describing relativistic fluid dynamics at ultra-high velocities, with Lorentz factors up to $\gamma \sim 10$. To this purpose, we first build a new lattice kinetic scheme by…
The Wasserstein-Fisher-Rao (WFR) metric extends dynamic optimal transport (OT) by coupling displacement with change of mass, providing a principled geometry for modeling unbalanced snapshot dynamics. Existing WFR solvers, however, are often…
Several recent results are reported from work aiming to improve the quantitative precision of relativistic viscous fluid dynamics for relativistic heavy-ion collisions. The dense matter created in such collisions expands in a highly…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different dipolar two-center Lennard-Jones fluids along the bubble…
Particles moving inside a fluid near, and interacting with, invariant manifolds is a common phenomenon in a wide variety of applications. One elementary question is whether we can determine once a particle has entered a neighbourhood of an…