Related papers: Molecular dynamic simulation of water vapor intera…
A common feature of wall-bounded turbulent particle-laden flows is enhanced particle concentrations in a thin layer near the wall due to a phenomenon known as turbophoresis. Even at relatively low bulk volume fractions, particle-particle…
A varying number of particles is one of the most relevant characteristics of systems of interest in nature and technology, ranging from the exchange of energy and matter with the surrounding environment to the change of particle number…
Reactive transport in permeable porous media is relevant for a variety of applications, but poses a significant challenge due to the range of length and time scales. Multiscale methods that aim to link microstructure with the macroscopic…
In order to investigate the rheological properties of viscoelastic fluids by mesoscopic hydrodynamics methods, we develop a multi-particle collision dynamics (MPC) model for a fluid of harmonic dumbbells. The algorithm consists of…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
Predicting the geometrical evolution of the pore space in geological formations due to fluid-solid interactions has applications in reservoir engineering, oil recovery, and geological storage of carbon dioxide. However, modeling frameworks…
In the field of nanoconfined fluids, there are striking examples of deformation/transport coupling in which mechanical solicitation of the confining host and dynamics of the confined fluid impact each other. While this intriguing behavior…
In this review, we describe and analyze a mesoscale simulation method for fluid flow, which was introduced by Malevanets and Kapral in 1999, and is now called multi-particle collision dynamics (MPC) or stochastic rotation dynamics (SRD).…
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…
We investigate the hydrodynamic effects on the dynamics of critical concentration fluctuations in multicomponent fluid membranes. Two geometrical cases are considered; (i) confined membrane case and (ii) supported membrane case. We…
The harsh ocean environment and complex operating condition require high dynamic positioning (DP) capability of offshore vessel. The design, development and performance evaluation of DP system are generally carried out by numerical…
Accurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We introduce a comprehensive dataset…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic…
In this work, we investigate the interaction of free and porous media flow by large scale lattice Boltzmann simulations. We study the transport phenomena at the porous interface on multiple scales, i.e., we consider both, computationally…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
Computations have helped elucidate the dynamics of Earth's mantle for several decades already. The numerical methods that underlie these simulations have greatly evolved within this time span, and today include dynamically changing and…
We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard…
Advanced algorithms are necessary to obtain faster-than-real-time dynamic simulations in a number of different physical problems that are characterized by widely disparate time scales. Recent advanced dynamic Monte Carlo algorithms that…