Related papers: Hydroxide Mobility in Aqueous Systems: Ab Initio A…
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from…
Hydroxide ion transport and structure in aqueous media is fundamental to many chemical and biological processes. Research on hydroxide behavior has primarily focused on a single fully solvated hydroxide, either as an isolated cluster or in…
As the most important solvent, water has been at the center of interest since the advent of computer simulations. While early molecular dynamics and Monte Carlo simulations had to make use of simple model potentials to describe the atomic…
We present a new 1-D multi-physics simulation code with use cases intended for, but not limited to, hydrodynamic escapeproblems of planetary atmospheres and planetary accretion models. Our formulation treats an arbitrary number of species…
A comprehensive study is presented on the short-time dynamics in suspensions of charged colloidal spheres. The explored parameter space covers the major part of the fluid-state regime, with colloid concentrations extending up to the…
Long simulation times in climate sciences typically require coarse grids due to computational constraints. Nonetheless, unresolved subscale information significantly influences the prognostic variables and can not be neglected for reliable…
Recent in-situ and remote observations suggest that the transport regime associated with shock accelerated particles may be anomalous {i.e., the Mean Square Displacement (MSD) of such particles scales non-linearly with time}. We use…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Research on transport, self-assembly and defect dynamics within confined, flowing liquid crystals requires versatile and computationally efficient mesoscopic algorithms to account for fluctuating nematohydrodynamic interactions. We present…
We develop a far-from-equilibrium hydrodynamic model to evolve ultrarelativistic heavy-ion collisions in event-by-event simulations. Anisotropic hydrodynamics is designed to better handle the strong and highly anisotropic expansion during…
Lattice gas and lattice Boltzmann methods are recently developed numerical schemes for simulating a variety of physical systems. In this paper a new lattice Boltzmann model for modeling two-dimensional incompressible magnetohydrodynamics…
The simulation of atmospheric flows by means of traditional discretization methods remains computationally intensive, hindering the achievement of high forecasting accuracy in short time frames. In this paper, we apply three reduced order…
A new class of accelerating, exact, explicit and simple solutions of relativistic hydrodynamics is presented. Since these new solutions yield a finite rapidity distribution, they lead to an advanced estimate of the initial energy density…
We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…
In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the…
The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF)…
A comparison of modeled and observed Aerosol Optical Depth (AOD) is presented. 3D Eulerian multiphase chemistry-transport model TCAM is employed for simulating AOD at mesoscale. MODIS satellite sensor and AERONET photometer AOD are used for…
We develop a general kinetic theory framework to describe the hydrodynamics of strongly interacting, nonequilibrium quantum systems in which integrability is weakly broken, leaving a few residual conserved quantities. This framework is…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…