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We introduce a novel mesoscopic computational model based on a multiphase-multicomponent lattice Boltzmann method for the simulation of self-phoretic particles in the presence of liquid-liquid interfaces. Our model features fully resolved…
In preparation to the exascale era, an alternative approach to calculate the electrostatic forces in Particle Mesh (PM) methods is proposed. While the traditional techniques are based on the calculation of the electrostatic potential by…
The unsteady Micropolar Navier-Stokes Equations (MNSE) are a system of parabolic partial differential equations coupling linear velocity and pressure with angular velocity: material particles have both translational and rotational degrees…
The solution for non-linear, complex partial differential Equations (PDEs) is achieved through numerical approximations, which yield a linear system of equations. This approach is prevalent in Computational Fluid Dynamics (CFD), but it…
In this work, we present an efficient way to decouple the multicontinuum problems. To construct decoupled schemes, we propose Implicit-Explicit time approximation in general form and study them for the fine-scale and coarse-scale space…
In this work we formulate and test a new procedure, the Multiscale Perturbation Method for Two-Phase Flows (MPM-2P), for the fast, accurate and naturally parallelizable numerical solution of two-phase, incompressible, immiscible…
We represent an algorithm reducing the $(M+1)$-dimensional nonlinear partial differential equation (PDE) representable in the form of one-dimensional flow $u_t + w_{x_1}(u,u_{x},u_{xx},\dots)=0$, (where $w$ is an arbitrary local function of…
This paper develops and analyzes an efficient numerical method for solving elliptic partial differential equations, where the diffusion coefficients are random perturbations of deterministic diffusion coefficients. The method is based upon…
Kinetic Monte Carlo (KMC) is an important computational tool in physics and chemistry. In contrast to standard Monte Carlo, KMC permits the description of time dependent dynamical processes and is not restricted to systems in equilibrium.…
In this paper, we propose a multirate iterative scheme with multiphysics finite element method for a fluid-saturated poroelasticity model. Firstly, we reformulate the original model into a fluid coupled problem to apply the multiphysics…
Kinetic equations model distributions of particles in position-velocity phase space. Often, one is interested in studying the long-time behavior of particles in high-collisional regimes in which an approximate (advection)-diffusion model…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
A multiscale numerical method is proposed for the solution of semi-linear elliptic stochastic partial differential equations with localized uncertainties and non-linearities, the uncertainties being modeled by a set of random parameters. It…
Simulating physical problems involving multi-time scale coupling is challenging due to the need of solving these multi-time scale processes simultaneously. In response to this challenge, this paper proposed an explicit multi-time step…
In many scientific fields, the generation and evolution of data are governed by partial differential equations (PDEs) which are typically informed by established physical laws at the macroscopic level to describe general and predictable…
This paper proposes a mesh-free computational framework and machine learning theory for solving elliptic PDEs on unknown manifolds, identified with point clouds, based on diffusion maps (DM) and deep learning. The PDE solver is formulated…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
To accurately model the electron density and polarization, a polarizable multipole (PM) model using the AMOEBA force field has been introduced \cite{Ren:2003, Shi:2013} recently. In the AMOEBA force field, the traditional point atomic…
Multi-dimensional breakage is a ubiquitous phenomenon in natural systems, yet the systematic discovery of underlying governing equations remains a long-standing challenge. Current inverse solution techniques are restricted to…