Related papers: Insight into the interface between Fe$_3$O$_4$(001…
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Direct numerical simulations (DNS) of microscale fluid-structure interactions (mFSI) in multicomponent multiphase flows pose many challenges, including the thermodynamic consistency of multiphysics couplings, tracking of moving interfaces,…
Entropic lattice Boltzmann methods have been developed to alleviate intrinsic stability issues of lattice Boltzmann models for under-resolved simulations. Its reliability in combination with moving objects was established for various…
There are different environments in the interstellar medium (ISM), depending on the density, temperature and chemical composition. Among them, molecular clouds, often referred to as the cradle of stars, are paradigmatic environments…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
Biomass compounds adsorbed on surfaces are challenging to study due to the large number of possible species and adsorption geometries. In this work, possible intermediates of erythrose, glyceraldehyde, glycerol and propionic acid are…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
The application of modern topology optimization techniques to single physics systems has seen great advances in the last three decades. However, the application of these tools to sophisticated multiphysics systems such as fluid-structure…
The short version of new quantum quantitative Hierarchic theory, general for solids and liquids is presented. Condensed matter is considered as a system of 3D standing waves of different nature: thermal de Broglie waves (waves B), IR…
Liquid slip flow with a Knudsen number Kn = 0.001-0.1 plays a dominant role in confined flow channels. Its physical origin can be attributed to the intermolecular fluid-solid (F-S) interaction force. To this end, we propose herein…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
Surface waves on both superfluid 3He and 4He were examined with the premise, that these inviscid media would represent ideal realizations for this fluid dynamics problem. The work on 3He is one of the first of its kind, but on 4He it was…
Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
A three-dimensional SPH computational framework is presented for modeling fluid-structure interactions with structural deformation and failure. We combine weakly compressible SPH with a pseudo-spring-based SPH solver to capture the fluid…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…