Related papers: Parallel Higher-order Boundary Integral Electrosta…
For multispecies ions, we study boundary layer solutions of charge conserving Poisson-Boltzmann (CCPB) equations [50] (with a small parameter \k{o}) over a finite one-dimensional (1D) spatial domain, subjected to Robin type boundary…
We present a high-order surface quadrature (HOSQ) for accurately approximating regular surface integrals on closed surfaces. The initial step of our approach rests on exploiting square-squeezing--a homeomorphic bilinear square-simplex…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
We consider in this paper random batch interacting particle methods for solving the Poisson-Nernst-Planck (PNP) equations, and thus the Poisson-Boltzmann (PB) equation as the equilibrium, in the external unbounded domain. To justify the…
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on the solute-solvent interface that is exact…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
In our previous work [SIAM J. Sci. Comput. 43(3) (2021) B784-B810], an accurate hyper-singular boundary integral equation method for dynamic poroelasticity in two dimensions has been developed. This work is devoted to studying the more…
This paper develops a computational framework with unfitted meshes to solve linear piezoelectricity and flexoelectricity electromechanical boundary value problems including strain gradient elasticity at infinitesimal strains. The high-order…
In a continuum model of the solvation of charged molecules in an aqueous solvent, the classical Poisson-Boltzmann (PB) theory is generalized to include the solute point charges and the dielectric boundary that separates the high-dielectric…
We introduce a refined immersed boundary (IB) methodology that is better-than-first-order accurate in practice, while preserving key properties of "continuous-forcing" IB approaches that retain a singular source term in the governing…
In this paper, we apply the range-separated (RS) tensor format [6] for the construction of new regularization scheme for the Poisson-Boltzmann equation (PBE) describing the electrostatic potential in biomolecules. In our approach, we use…
Accurate and efficient simulation of fluid-structure interaction (FSI) problems remains a central challenge in computational physics. High-order discontinuous Galerkin (DG) methods offer low numerical errors and excellent scalability on…
This paper extends and analyzes the high-order kernel regularization framework of Beale & Tlupova (arXiv:2510.13639) to all four on-surface boundary integral operators of the Helmholtz Calderon calculus in three dimensions: the…
Boundary integral methods for the solution of boundary value PDEs are an alternative to `interior' methods, such as finite difference and finite element methods. They are attractive on domains with corners, particularly when the solution…
A widely used electrostatics model in the biomolecular modeling community, the nonlinear Poisson-Boltzmann equation, along with its finite element approximation, are analyzed in this paper. A regularized Poisson-Boltzmann equation is…
This work presents a multigrid preconditioned high order immersed finite difference solver to accurately and efficiently solve the Poisson equation on complex 2D and 3D domains. The solver employs a low order Shortley-Weller multigrid…
Accurate calculation of electrostatic potential and gradient on the molecular surface is highly desirable for the continuum and hybrid modeling of large scale deformation of biomolecules in solvent. In this article a new numerical method is…
The Poisson-Boltzmann (PB) equation provides a mean-field theory of electrolyte solutions at interfaces and in confinement, describing how ions reorganize close to charged surfaces to form the so-called electrical double layer (EDL), with…
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the…