Related papers: Polarizable Multipolar Molecular Dynamics Using Di…
The aim of this paper is twofold: the first is to formulate and validate a multi-scale discrete Boltzmann method (DBM) based on density functional kinetic theory for thermal multiphase flow systems, ranging from continuum to transition flow…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
Recently, coherent digital subcarrier multiplexing (DSCM) technology has become an attractive solution for next-generation ultra-high-speed datacenter interconnects (DCIs). To meet the requirements of low-cost and low-power consumption in…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
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.…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
The most popular methods for self-consistent simulation of fields interacting with charged species is using finite difference time domain (FDTD) methods together with Newton's laws of motion to evolve locations and velocities of particles.…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
Increasing participation of prosumers in the electricity grid calls for efficient operational strategies for utilizing the flexibility offered by Distributed Energy Resources (DER) to match supply and demand. This paper investigates the…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…
Accurate computational screening of candidate materials promises to accelerate the discovery of higher-efficiency organic photovoltaics (OPVs). However, modelling charge separation in OPVs is challenging because accurate models must include…
This paper presents a flexible and modular control scheme based on distributed model predictive control (DMPC) to achieve optimal operation of decentralized energy systems in smart grids. The proposed approach is used to coordinate multiple…
The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…
A brief overview of mesoscopic modelling via dissipative particle dynamics is presented, with emphasis on the appropriate parametrisation and how to calculate the relevant parameters for given realistic systems. The dependence on…
The micro-macro (mM) decomposition approach is considered for the numerical solution of the Vlasov--Poisson--Lenard--Bernstein (VPLB) system, which is relevant for plasma physics applications. In the mM approach, the kinetic distribution…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
To exclude collisions leading to the overlap of finite-sized charged particles in molecular dynamics (MD) simulations in systems like complex (dusty) plasmas, we developed a scheme to generate a pair interaction force functionally depending…
Developments in dynamical systems theory provides new support for the macroscale modelling of pdes and other microscale systems such as Lattice Boltzmann, Monte Carlo or Molecular Dynamics simulators. By systematically resolving subgrid…