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We review the state of the art of active fluids with particular attention to hydrodynamic continuous models and to the use of Lattice Boltzmann Methods (LBM) in this field. We present the thermodynamics of active fluids, in terms of liquid…
We report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a…
There is great interest in numerical relativity simulations involving matter due to the likelihood that binary compact objects involving neutron stars will be detected by gravitational wave observatories in the coming years, as well as to…
A three-dimensional numerical model of vesicle electrohydrodynamics in the presence of DC electric fields is presented. The vesicle membrane is modeled as a thin capacitive interface through the use of a semi-implicit level set Jet scheme.…
The Multiparticle Collision Dynamics technique (MPC) for hydrodynamics simulations is generalized to binary fluid mixtures and multiphase flows, by coupling the particle-based fluid dynamics to a Ginzburg-Landau free-energy functional for…
By solving the Young Laplace equation of capillary hydrostatics one can accurately determine equilibrium shapes of droplets on relatively smooth solid surfaces. The solution, however of the Young Laplace equation becomes tricky when a…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
We present a new mesoscale model for ionic liquids based on a low Mach number fluctuating hydrodynamics formulation for multicomponent charged species. The low Mach number approach eliminates sound waves from the fully compressible…
We measure hydrodynamic interactions between colloidal particles confined in a thin sheet of fluid. The reduced dimensionality, compared to a bulk fluid, increases dramatically the range of couplings. Using optical tweezers we force a two…
We outline the content and theoretical support for the proposal of "hydrodynamics on (mini)superspace" (or a non-linear extension of quantum cosmology) as an effective framework for quantum gravity in a cosmological context. The basis for…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
A new numerical continuum \textit{one-domain} approach (ODA) solver is presented for the simulation of the transfer processes between a free fluid and a porous medium. The solver is developed in the \textit{mesoscopic} scale framework,…
The three-body scattering problem in Coulombic systems is widespread, however yet unresolved problem by the mathematically rigorous methods. In this work this long term challenge has been undertaken by combining distorted waves and…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
Computational fluid dynamics lies at the heart of many issues in science and engineering, but solving the associated partial differential equations remains computationally demanding. With the rise of quantum computing, new approaches have…
We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts…
This paper presents a new solver developed in OpenFOAM for the modeling of lubricant in the narrow gap between two surfaces inducing hydrodynamic pressures up to few gigapascal. Cavitation is modeled using the homogeneous equilibrium model.…
Computer simulations show that liquids of molecules with harmonic intramolecular bonds may have "pseudoisomorphic" lines of approximately invariant dynamics in the thermodynamic phase diagram. We demonstrate that these lines can be…
Recent studies of the hydration of micro- and nanoscale solutes have demonstrated a strong {\it coupling} between hydrophobic, dispersion and electrostatic contributions, a fact not accounted for in current implicit solvent models. We…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…