Comparison of the standard Euler–Euler and hybrid Euler–Lagrange approaches for modeling particle transport in a pilot-scale circulating fluidized bed
Particle transport phenomena in small-scale circulating fluidized beds (CFB) can be
simulated using the Euler–Euler, discrete element method, and Euler–Lagrange …
simulated using the Euler–Euler, discrete element method, and Euler–Lagrange …
Optimized parallelization of boundary integral Poisson-Boltzmann solvers
X Yang, E Sliheet, R Iriye, D Reynolds… - Computer Physics …, 2024 - Elsevier
Abstract The Poisson-Boltzmann (PB) model governs the electrostatics of solvated
biomolecules, ie, potential, field, energy, and force. These quantities can provide useful …
biomolecules, ie, potential, field, energy, and force. These quantities can provide useful …
Domain decomposition method for Poisson--Boltzmann equations based on Solvent Excluded Surface
In this paper, we develop a domain-decomposition method for the generalized Poisson-
Boltzmann equation based on a solvent-excluded surface which is widely used in …
Boltzmann equation based on a solvent-excluded surface which is widely used in …
Frontiers in biomolecular mesh generation and molecular visualization systems
With the development of biomolecular modeling and simulation, especially implicit solvent
modeling, higher requirements are set for the stability, efficiency and mesh quality of …
modeling, higher requirements are set for the stability, efficiency and mesh quality of …
A Domain Decomposition Method for the Poisson--Boltzmann Solvation Models
In this paper, a domain decomposition method for the Poisson--Boltzmann solvation model
that is widely used in computational chemistry is proposed. This method, called ddLPB for …
that is widely used in computational chemistry is proposed. This method, called ddLPB for …
Quality improvement of surface triangular mesh using a modified Laplacian smoothing approach avoiding intersection
We present a systematic procedure to improve the qualities of triangular molecular surface
meshes and at the same time preserve the manifoldness. The procedure utilizes an …
meshes and at the same time preserve the manifoldness. The procedure utilizes an …
Efficient and qualified mesh generation for Gaussian molecular surface using adaptive partition and piecewise polynomial approximation
T Liu, M Chen, B Lu - SIAM Journal on Scientific Computing, 2018 - SIAM
Recent developments for mathematical modeling and numerical simulation of bio-molecular
systems raise new demands for qualified, stable, and efficient surface meshing, especially in …
systems raise new demands for qualified, stable, and efficient surface meshing, especially in …
An Unfitted Finite Element Poisson–Boltzmann Solver with Automatic Resolving of Curved Molecular Surface
Z Liu, S Gui, B Lu, L Zhang - The Journal of Physical Chemistry B, 2024 - ACS Publications
So far, the existing Poisson–Boltzmann (PB) solvers that accurately take into account the
interface jump conditions need a pregenerated body-fitted mesh (molecular surface mesh) …
interface jump conditions need a pregenerated body-fitted mesh (molecular surface mesh) …
Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method
The Linearized Poisson–Boltzmann (LPB) equation is a popular and widely accepted model
for accounting solvent effects in computational (bio-) chemistry. In the present article, we …
for accounting solvent effects in computational (bio-) chemistry. In the present article, we …
Cyclically parallelized treecode for fast computations of electrostatic interactions on molecular surfaces
We study the parallelization of a flexible order Cartesian treecode algorithm for evaluating
electrostatic potentials of charged particle systems in which N particles are located on the …
electrostatic potentials of charged particle systems in which N particles are located on the …