Search arXivSearch

arXiv · 1906.09530

Chemical-potential Multiphase Lattice Boltzmann Method with Superlarge Density Ratios

Abstract

The liquid-gas density ratio is a key property of multiphase flow methods to model real fluid systems. Here, a chemical-potential multiphase lattice Boltzmann method is constructed to realize extremely large density ratios. The simulations show that the method reaches very low temperatures, at which the liquid-gas density ratio is more than 10^14, while the thermodynamic consistency is still preserved. Decoupling the mesh space from the momentum space through a proportional coefficient, a smaller mesh step provides denser lattice nodes to exactly describe the transition region and the resulting dimensional transformation has no loss of accuracy. A compact finite-difference method is applied to calculate the discrete derivatives in the mesh space with high-order accuracy. These enhance the computational accuracy of the nonideal force and suppress the spurious currents to a very low level, even if the density ratio is up to tens of thousands. The simulation of drop splashing verifies that the present model is Galilean invariant for dynamic flow field. An upper limit of the chemical potential is used to reduce the influence of nonphysical factors and improve the stability.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Binghai Wen, Liang Zhao, Wen Qiu, Yong Ye, Xiaowen Shan. 2020-06-17. Chemical-potential Multiphase Lattice Boltzmann Method with Superlarge Density Ratios. https://doi.org/10.1103/physreve.102.013303

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

Bi-Hamiltonian in Semiflexible Polymers built upon Overdamping Process

Quantifying the interaction between a system of interest and its ambient conditions, the memory effect links the states of two distinct Hamiltonians: one for the target system and one for the environment. In this paper, we propose the diffusion process derived from the Smoluchowski equation that can derive the evolution process described by the memory effect integration in a non Markovian regime. The Smoluchowski picture, within the framework of stochastic thermodynamics, justifies a diffusion process incorporated into the equations of motion, and the result of the derivation enables a coarse-grained molecular dynamics simulation with the modified equation of motion to reproduce attenuation from collisions between single walled carbon nanotubes (SWCNTs) under far from equilibrium conditions. The results of the numerical experiments on the collision confirm that heat diffusion compensates for the correlated momentum arising from the memory effect between the two Hamiltonians in both equilibrium and far from equilibrium states.

physics.comp-ph

Translation of transient acoustic fields

A method is presented for the translation of acoustic field data from a source to a target region. Field data are represented as spherical harmonic expansions on spheres surrounding the source and target regions respectively and expansions are translated using a ``point and shoot'' method using the Kirchhoff--Helmholtz integral to carry out an axial translation from one sphere to the other. The principal motivation for the method is its use in a time-domain Fast Multipole Method, and test cases reflective of this application are presented. The method converges to six digits for appropriate values of parameters and for the values of $N$ considered here computational effort scales approximately as $N^{2}$ where $N$ is the order of spherical harmonic expansion for the field data. The method is causal and thus avoids artifacts generated in methods which are not based on intrinsically causal formulations.

physics.comp-ph

Learning continuous reaction paths for transition-state prediction

Transition states are defined by reaction pathways, yet most machine-learning methods predict them as isolated geometries. We introduce MARC-TS, a two-stage framework that learns a continuous, endpoint-conditioned path, queries it at any resolution and uses local path context to refine a transition-state candidate. We construct T1x-IRC-8K, a dataset of 8,209 reactions and 1,088,725 path-resolved geometries. On held-out reactions, the path model reduced complete-path error by 48.4% relative to endpoint interpolation, and the localizer achieved a mean aligned structural error of 0.127 Å. Quantum-chemical optimization and vibrational analysis yielded 405 frequency-confirmed first-order saddle-point candidates from 410 predictions. In a 100-reaction nudged elastic band comparison, learned-path initialization reached a joint geometry-and-force target for 66% of reactions, compared with 12% for geometric interpolation after 100 optimizer steps. By treating the path as a reusable representation rather than an auxiliary output, MARC-TS connects transition-state prediction, mechanistic interpretation and quantum-chemical refinement.

physics.comp-ph