Related papers: Liquid Water through Density-Functional Molecular …
We consider the practicalities of defining, simulating, and characterizing "Liquids" from a pedagogical standpoint based on atomistic computer simulations. For simplicity and clarity we study two-dimensional systems throughout. In addition…
Deformation due to embedded fluidic networks is currently studied in the context of soft-actuators and soft-robotics. Expanding on this concept, beams can be designed so that the pressure in the channel-network is created directly from…
Modern analog computers are ideally suited to solving large systems of ordinary differential equations at high speed with low energy consumtion and limited accuracy. In this article, we survey N-body physics, applied to a simple water model…
Surface waves on liquids act as a dynamical phase grating for incident light. In this article, we revisit the classical method of probing such waves (wavelengths of the order of mm) as well as inherent properties of liquids and liquid films…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
The peculiar structuring of liquid water stems from a fine-tuned molecular principle embodying the two different interaction demands of the water molecule: The formation of hydrogen bonds or the compensation for coordination defects. Here…
Granular flows in a narrow pipe are studied numerically by the model taking account of hydrodynamic effects of fluid surrounding particles. In the simulations density waves are observed over the wide range of the Stokes number, which…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
Water near hydrophobic surfaces is like that at a liquid-vapor interface, where fluctuations in water density are substantially enhanced compared to that in bulk water. Here we use molecular simulations with specialized sampling techniques…
Phases with distinct thermodynamic properties must differ in their underlying distributions of microscopic structures. While ordered phases are readily distinguished by unit cells and space groups, the local structural basis differentiating…
Accurately simulating the properties of liquid water remains a central challenge in molecular simulations. In this work, we use machine learning potentials to investigate how the convergence settings of electronic structure calculations…
Water adopts many different crystal structures in its solid form. These provide insight into potential structures of water even in its liquid phase, and they can be used to calibrate pair potentials used for simulation of water. In crowded…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
The aim of this paper is to calculate the time dependence of the mean position (and orientation) of a fluid particle when a fluid system at thermodynamic equilibrium is submitted to a mechanical action. The starting point of this novel…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…
Several oil-water separation techniques have been proposed to improve the capacity of cleaning water. With the technological possibility of producing materials with antagonist wetting behavior, as for example a substrate that repeal water…
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One one hand, the molecular…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…