Related papers: Real-fluid Transport Property Computations Based o…
Predicting the change in binding free energy ($\Delta \Delta G$) is crucial for understanding and modulating protein-protein interactions, which are critical in drug design. Due to the scarcity of experimental $\Delta \Delta G$ data,…
The article describes parallel multiphysics simulations of charged particles in microfluidic flows with the waLBerla framework. To this end, three physical effects are coupled: rigid body dynamics, fluid flow modelled by a lattice Boltzmann…
An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…
The transport of a passive scalar restricted on interfaces, which is advected by the fluid motions have numerous applications in multiphase transport phenomena. A prototypical example is the advection-diffusion of the concentration field of…
We present a hybrid Boltzmann-BGK model for inert mixtures, where each kind of binary interaction may be described by a classical Boltzmann integral or by a suitable relaxation-type operator. We allow also the possibility of changing the…
Recent experiments of fluid transport in nano-channels have shown evidence of a coupling between charge-fluctuations in polar fluids and electronic excitations in graphene solids, which may lead to a significant reduction of friction a…
We study the multi-dimensional properties of neutrino transfer inside supernova cores by solving the Boltzmann equations for neutrino distribution functions in genuinely six dimensional (6D) phase space. Adopting representative snapshots of…
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…
Full-waveform inversion (FWI) is today a standard process for the inverse problem of seismic imaging. PDE-constrained optimization is used to determine unknown parameters in a wave equation that represent geophysical properties. The…
In this paper, a novel lattice Boltzmann (LB) model based on the Allen-Cahn phase-field theory is proposed for simulating axisymmetric multiphase flows. The most striking feature of the model is that it enables to handle multiphase flows…
A previously proposed [X. Shan and H. Chen, Phys. Rev. E {\bf 47}, 1815, (1993)] lattice Boltzmann model for simulating fluids with multiple components and interparticle forces is described in detail. Macroscopic equations governing the…
A long-standing debate in the literature about the kinetic form of the Bohm criterion is resolved for plasmas with single positive ion species when transport is dominated by charge exchange collisions. The solution of the Boltzmann equation…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…
We propose a lattice Boltzmann color-gradient model for immiscible ternary fluid flows, which is applicable to the fluids with a full range of interfacial tensions, especially in near-critical and critical states. An interfacial force for…
The transport approach is a useful tool to study dynamics of non-equilibrium systems. For heavy-ion collisions at intermediate energies, where both the smooth nucleon potential and the hard-core nucleon-nucleon collision are important, the…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
The Boltzmann equation framework for inelastic Maxwell models is considered to determine the transport coefficients associated with the mass, momentum and heat fluxes of a granular binary mixture in spatially inhomogeneous states close to…
Flows are exact-likelihood generative neural networks that transform samples from a simple prior distribution to the samples of the probability distribution of interest. Boltzmann Generators (BG) combine flows and statistical mechanics to…
We present a mesoscopic model, based on the Boltzmann Equation, for the interaction between a solid wall and a non-ideal fluid. We present an analytic derivation of the contact angle in terms of the surface tension between the liquid-gas,…