Related papers: Adaptive Resolution Simulation of Liquid Water
The striking anomalies in physical properties of supercooled water that were discovered in the 1960-70s, remain incompletely understood and so provide both a source of controversy amongst theoreticians, and a stimulus to experimentalists…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
In this study, we develop computational models and methodology for accurate multi-component-flow simulation in under-resolved multi-scale porous structures. It is generally impractical to fully resolve the flow in porous structures with…
The recently proposed Hamiltonian Adaptive Resolution Scheme (H-AdResS) allows to perform molecular simulations in an open boundary framework. It allows to change on the fly the resolution of specific subset of molecules (usually the…
We propose an approach to simulate and render realistic water animation from a single still input photograph. We first segment the water surface, estimate rendering parameters, and compute water reflection textures with a combination of…
Modulating the number of particles in a region is key to accurately capturing the nuances in compressible flows with Smoothed Particle Hydrodynamics (SPH). This paper presents a volume-based adaptive refinement and derefinement procedure,…
We present a method to simulate fluid flow on evolving surfaces, e.g., an oil film on a water surface. Given an animated surface (e.g., extracted from a particle-based fluid simulation) in three-dimensional space, we add a second simulation…
The use of adaptive spatial resolution to simulate flows of practical interest using Smoothed Particle Hydrodynamics (SPH) is of considerable importance. Recently, Muta and Ramachandran [1] have proposed an efficient adaptive SPH method…
We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a force applied in the coupling region of an adaptive resolution…
A novel simulation framework has been developed in this study for the direct numerical simulation of the aerodynamic breakup of a vaporizing drop. The interfacial multiphase flow with phase change is resolved using a consistent geometric…
We extend the use of the adaptive resolution method (AdResS) in its Grand Canonical-like version (GC-AdResS) to the molecular dynamics simulation of 1,3-dimethylimidazolium chloride. We show that the partitioning of the total system in a…
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on…
Numerical simulation of fluids plays an essential role in modeling many physical phenomena, such as weather, climate, aerodynamics and plasma physics. Fluids are well described by the Navier-Stokes equations, but solving these equations at…
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…
Astrophysical relativistic flow problems require high resolution three-dimensional numerical simulations. In this paper, we describe a new parallel three-dimensional code for simulations of special relativistic hydrodynamics (SRHD) using…
The characteristic decomposition for GRMHD is not known in a form useful for current numerical simulations. This prevents us from using the most accurate known computational methods, such as full-wave Riemann solvers. In this paper, we…
The Position Based Fluids (PBF) method is a state-of-the-art approach for fluid simulations in the context of real-time applications like games. It uses an iterative solver concept that tries to maintain a constant fluid density…