Related papers: Real-fluid Transport Property Computations Based o…
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor…
Computation of vorticity in conjunction with the strain rate tensor, plays an important role in fluid mechanics in vortical structure identification and in the modeling of various complex fluids. For the simulation of flows accompanied by…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
It is proposed a dimensional Lattice Boltzmann Method (LBM) of wide application for simulating fluid flow and heat transfer problems. The proposed LBM consists in the numerical solution of the discrete lattice Boltzmann equation (LBE) using…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…
A multi-relaxation-time discrete Boltzmann model (DBM) with split collision is proposed for both subsonic and supersonic compressible reacting flows, where chemical reactions take place among various components. The physical model is based…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
A new lattice Boltzmann model (LBM) is presented to describe chemically reacting multicomponent fluid flow in homogenised porous media. In this work, towards further generalizing the multicomponent reactive lattice Boltzmann model, we…
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
Probably the most enticing observation in theoretical physics during the last decade was the discovery of the great amount of consequences obtained from the AdS/CFT conjecture put forward by Maldacena. In this work we review how this…
A boundary thickening-based direct forcing (BTDF) immersed boundary (IB) method is proposed for fully resolved simulation of incompressible viscous flows laden with finite size particles. By slightly thickening the boundary thickness, the…
A detailed analysis is presented to demonstrate the capabilities of the lattice Boltzmann method. Thorough comparisons with other numerical solutions for the two-dimensional, driven cavity flow show that the lattice Boltzmann method gives…
The description of fluid mixtures molecular behavior is significant for various industry fields due to the complex composition of fluid found in nature. Statistical mechanics approaches use intermolecular interaction potential to predict…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
A fully nonlinear potential Numerical Wave Tank (NWT) is developed in two dimensions, using a combination of the Harmonic Polynomial Cell (HPC) method for solving the Laplace problem on the wave potential and the Immersed Boundary Method…