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The three most common methods, Ewald, fast multipole (FMM) and the particle-particle particle-mesh (PPPM), used to compute the interactions in many body Coulombic systems are compared for single and multi-processor machines. The Ewald…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
The estimation of the poloidal velocity of the turbulence and the poloidal mean flow velocity are important quantities for the study of sheared flows on turbulence and transport. The estimation depends on the underlying model of the…
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the solvent is treated as a dielectric continuum. This model is…
We develop numerical methods for reaction-diffusion systems based on the equations of fluctuating hydrodynamics (FHD). While the FHD formulation is formally described by stochastic partial differential equations (SPDEs), it becomes similar…
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite temperature…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We consider in this contribution a simplified idealized one-dimensional model in a nuclear core reactor coupling the diffusion equation on the neutron flux withthe enthalpy equation for the water which collects the heat produced by this…
This paper introduces a method for spatial interpolation of extreme values, and in particular targets the case in which conventional data, resulting from a measurement for example, are available at only a few locations. To overcome this the…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
We consider the problem of electrowetting on dielectric (EWoD). The system involves the dynamics of a conducting droplet, which is immersed in another dielectric fluid, on a dielectric substrate under an applied voltage. The fluid dynamics…
Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…
Thermodynamic parameters such as temperature and pressure can be defined from the statistical behavior of a system. Therefore, thermal fluctuation is an inseparable characteristic of these parameters which eventually finds its way into…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
We propose a variational approach to identification of an optimal nonlinear eddy viscosity as a subscale turbulence representation for POD models. The ansatz for the eddy viscosity is given in terms of an arbitrary function of the resolved…
We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…
Using the specific model of a bilayer of classical charged particles (bilayer Wigner crystal), we compare the predictions for energies and pair distribution functions obtained by Monte Carlo simulations using three different methods…