Related papers: A first principles simulation of rigid water
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
In the present paper, a fluid-particle coupling method is directly derived from the Navier-Stokes equations (NSE) by applying the concept of volume-filtering, yielding a physically consistent methodology to incorporate solid wall boundary…
Molecular dynamics simulations using semi-empirical potentials are examined for three liquids to check the reliability of reverse Monte Carlo (RMC) simulations to reproduce atomic configurations when only total pair correlation functions…
We investigate through numerical simulations the hydrodynamic interactions between two rigid spherical particles suspended on the axis of a cylindrical tube filled with an elastoviscoplastic fluid subjected to pressure-driven flow. The…
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…
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…
Comparative studies of capacitively coupled radio-frequency discharges in helium and argon at pressures between 10 and 80 Pa are presented applying two different fluid modelling approaches as well as two independently developed…
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…
Kinetic approaches, i.e., methods based on the lattice Boltzmann equations, have long been recognized as an appealing alternative for solving incompressible Navier-Stokes equations in computational fluid dynamics. However, such approaches…
Structural materials are broadly used in applications such as nuclear vessels, high-temperature processes, and civil construction. Usually, during their placing and lifespan, they may present free or chemically bonded liquid phases in their…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
Detailed data describing the motion of a rigid sphere settling in unperturbed fluid is generated by means of highly-accurate spectral/spectral-element simulations with the purpose of serving as a future benchmark case. A single…
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…
We derive a mode-coupling theory for the slow dynamics of fluids confined in disordered porous media represented by spherical particles randomly placed in space. Its equations display the usual nonlinear structure met in this theoretical…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
Several physical systems in condensed matter have been modeled approximating their constituent particles as hard objects. The hard spheres model has been indeed one of the cornerstones of the computational and theoretical description in…