相关论文: Insight into the interface between Fe$_3$O$_4$(001…
Our paper proposes an innovative approach for modeling Fluid-Structure Interaction (FSI). Our method combines both traditional monolithic and partitioned approaches, creating a hybrid solution that facilitates FSI. At each time iteration,…
With molecular simulation for water and a tunable hydrophobic substrate, we apply the instantaneous interface construction [A. P. Willard and D. Chandler, J. Phys. Chem. B, 114, 1954 (2010)] to examine the similarity between a water-vapor…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Current system thermal-hydraulic codes have limited credibility in simulating real plant conditions, especially when the geometry and boundary conditions are extrapolated beyond the range of test facilities. This paper proposes a…
One believed path to Interstellar Complexes Organic Molecules (iCOMs) formation inside the Interstellar Medium (ISM) is through chemical recombination at the surface of amorphous solid water (ASW) mantle covering the silicate-based core of…
Context. Millimetric observations have measured high degrees of molecular deuteration in several species seen around low-mass protostars. The Herschel Space Telescope, launched in 2009, is now providing new measures of the deuterium…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
Hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls are studied under creeping-flow conditions. The many-particle friction matrix in this system is evaluated using our novel numerical…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
This work addresses research questions arising from the application of geometrically exact beam theory in the context of fluid-structure interaction (FSI). Geometrically exact beam theory has proven to be a computationally efficient way to…
Using a Coarse-grained Molecular Dynamics (CMD) approach we study the apparent nonlinear dynamics of water molecules filling/emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise…
In this work, we consider fluid-structure interaction simulation with nonlinear hyperelastic models in the solid part. We use a partitioned approach to deal with the coupled nonlinear fluid-structure interaction problems. We focus on…
Methane adsorption and its effect on fluid flow in shale matrix are investigated through multi-scale simulation scheme by using molecular dynamics (MD) and lattice Boltzmann (LB) methods. Equilibrium MD simulations are conducted to study…
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…
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surfaces chemically modified by a small amount of grafted chain…
Phospholipid monolayers at the air-water interface serve as model systems for various biological interfaces, e.g. lung surfactant layers and outer leaflets of cell membranes. Although the dynamical (viscoelastic) properties of these…
Surface fractal dimension Ds is a quantity describing the roughness of pore-solid interface where all interactions between solid matrix and fluid in the pore space occur. Ds also quantifies surface area; the higher the surface fractal…
Binding energies (BEs) of adsorbates on interstellar dust grains critically control adsorption, desorption, diffusion, and surface reactivity, and therefore strongly influence astrochemical models of star- and planet-forming regions. While…
Nanoconfined water plays a crucial role in nanofluidics, biology, and cutting-edge technologies. The process of melting water monolayers and quasi-two-dimensional confined water involves, as an intermediate stage, the hexatic phase--a state…
We present a hybrid computational method for simulating the dynamics of macromolecules in solution which couples a mesoscale solver for the fluctuating hydrodynamics (FH) equations with molecular dynamics to describe the macromolecule. The…