相关论文: Ewald sum for hydrodynamic interactions with perio…
A proper treatment of electrostatic interactions is crucial for the accurate calculation of forces in computer simulations. Electrostatic interactions are typically modeled using Ewald based methods, which have become one of the…
Ewald summation is an efficient method for computing the periodic sums that appear when considering the Green's functions of Stokes flow together with periodic boundary conditions. We show how Ewald summation, and accompanying truncation…
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…
We present results illustrating the effects of using explicit summation terms for the $r^{-6}$ dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E water. For the Lennard-Jones fluid, we find that the use of…
In this work we develop the Spectral Ewald Accelerated Stokesian Dynamics (SEASD), a novel computational method for dynamic simulations of polydisperse colloidal suspensions with full hydrodynamic interactions. SEASD is based on the…
Hydrodynamic interactions are important for diverse fluids especially those with low Reynold's number such as microbial and particle-laden suspensions, and proteins diffusing in membranes. Unfortunately, while far-field (asymptotic)…
We propose a new method to sum up electrostatic interactions in 2D slab geometries. It consists of a combination of two recently proposed methods, the 3D Ewald variant of Yeh and Berkowitz, J. Chem. Phys. 111 (1999) 3155, and the purely 2D…
We present a clear and rigorous derivation of the Ewald-like method for calculation of the electrostatic energy of the systems infinitely periodic in two-dimensions and of finite size in the third dimension (slabs) which is significantly…
Yukawa potentials are often used as effective potentials for systems as colloids, plasmas, etc. When the Debye screening length is large, the Yukawa potential tends to the non-screened Coulomb potential ; in this small screening limit, or…
It is known that a full description of Brownian motion in the entire course of time should incorporate both kinetic and hydrodynamic effects, but a formula accounts for both effects has been established only in three dimension and only for…
We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…
We describe in detail how to implement a coarse-grained hybrid Molecular Dynamics and Stochastic Rotation Dynamics simulation technique that captures the combined effects of Brownian and hydrodynamic forces in colloidal suspensions. The…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
A new and very general technique for simulating solid-fluid suspensions has been described in a previous paper (Part I); the most important feature of the new method is that the computational cost scales with the number of particles. In…
An efficient algorithm for solving Poisson's equation in two and three spatial dimensions is discussed. The algorithm, which is described in detail, is based on the integral form of Poisson's equation and utilizes spherical coordinates and…
We consider the out-of-equilibrium dynamics of an interacting integrable system in the presence of an external dephasing noise. In the limit of large spatial correlation of the noise, we develop an exact description of the dynamics of the…
Stokesian Dynamics (SD) is a numerical framework used for simulating hydrodynamic interactions in particle suspensions at low Reynolds number. It combines far-field approximations with near-field lubrication corrections, offering a balance…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
We discuss the origin and relevance for computer simulations of a strong finite-size effect that appears when using the Ewald summation formula. It can be understood as arising from a volume-dependent shift of the potential in a finite,…