Related papers: Unified non-equilibrium simulation methodology for…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
The methodology to simulate transport phenomena in bulk systems is well-established. In contrast, there is no clear consensus about the choice of techniques to model cross-transport phenomena and phoretic transport, mainly because some of…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
We use a novel non-equilibrium algorithm to simulate steady-state fluid transport through a two-dimensional (2D) membrane due to a concentration gradient by molecular dynamics (MD) for the first time. We confirm that, as required by the…
Atomically thin molecular carbon nanomembranes (CNMs) with intrinsic sub-nanometer porosity are considered as promising candidates for next generation filtration and gas separation applications due to their extremely low thickness, energy…
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at…
The engineering problems involving clay under non-isothermal conditions (e.g., geothermal energy harvest, landfill cover system, and nuclear waste disposal) are multiscale and multiphysics by nature. The nanoscale hydrodynamics of clay at…
We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…
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…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
As an effective emulator of ill-conditioned power flow, continuous Newton methods (CNMs) have been extensively investigated using explicit and implicit numerical integration algorithms. Explicit CNMs are prone to non-convergence issues due…
We introduce a new heterogeneous multi-scale method for the simulation of flows of non-Newtonian fluids in general geometries and present its application to paradigmatic two-dimensional flows of polymeric fluids. Our method combines…
Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Understanding the fundamental mechanisms of sediment transport, particularly those during the formation and evolution of bedforms, is of critical scientific importance and has engineering relevance. Traditional approaches of sediment…
Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics--Discrete Element Method (CFD--DEM)…