Related papers: A first principles simulation of rigid water
Many suspensions contain particles with complex shapes that are affected not only by hydrodynamics, but also by thermal fluctuations, internal kinematic constraints and other long-range non-hydrodynamic interactions. Modeling these systems…
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling…
We use numerical simulations to understand how random deviations from the ideal spherical shape affect the ability of hard particles to form fcc crystalline structures. Using a system of hard spheres as a reference, we determine the…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
Modeling self-gravity of collisionless fluids (e.g. ensembles of dark matter, stars, black holes, dust, planetary bodies) in simulations is challenging and requires some force softening. It is often desirable to allow softenings to evolve…
We have performed confocal microscopy experiments and computer simulations of colloidal suspensions with moderate volume fraction confined between two quasi-parallel, rough walls [A. Villada-Balbuena et al., Soft Matter, 2022, 18,…
Human blood flow is a multi-scale problem: in first approximation, blood is a dense suspension of plasma and deformable red cells. Physiological vessel diameters range from about one to thousands of cell radii. Current computational models…
We compare experimental data and numerical simulations for the dynamics of inertial particles with finite density in turbulence. In the experiment, bubbles and solid particles are optically tracked in a turbulent flow of water using an…
Dense suspensions of particles dispersed in liquids are central to industrial and geophysical processes and serve as model systems for out-of-equilibrium soft matter. At high particle concentrations, they exhibit stress-dependent rheology,…
We present the results of a computer simulation study of thermodynamical properties of TIP4P water confined in a hydrophobic disordered matrix of soft spheres upon supercooling. The hydrogen bond network of water appears preserved in this…
We examine binary mixtures of superparamagnetic colloidal particles confined to a two-dimensional water-air interface both by real-space experiments and Monte-Carlo computer simulations at high coupling strength. In the simulations, the…
A discrete multistate kinetic model for water-wire proton transport is constructed and analyzed using Monte-Carlo simulations. The model allows for each water molecule to be in one of three states: oxygen lone pairs pointing leftward,…
Assessing turbulence control effects for wall friction numerically is a significant challenge since it requires expensive simulations of turbulent fluid dynamics. We instead propose an efficient deep reinforcement learning (RL) framework…
We consider non-spherical rigid body particles in an incompressible fluid in the regime where the particles are too large to assume that they are simply transported with the fluid without back-coupling and where the particles are also too…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
Low Reynolds number direct simulations of large populations of hydrodynamically interacting swimming particles confined between planar walls are performed. The results of simulations are compared with a theory that describes dilute…
We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T=300 K. We investigate the effect of pressure (-0.15 GPa <= P <= 0.2 GPa) and plate separation (0.4 nm <= d <= 1.6 nm) on the phase…
This paper describes a method for deriving approximate equations for irrotational water waves. The method is based on a 'relaxed' variational principle, i.e., on a Lagrangian involving as many variables as possible. This formulation is…
We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make…
In this article, I present recent methods for the numerical simulation of fluid dynamics and the associated computational algorithms. The goal of this article is to explain how to model an incompressible fluid, and how to write a computer…