Related papers: Unified non-equilibrium simulation methodology for…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
We investigate the sedimentation and vertical hydraulic transport of irregular polymetallic nodules (PMNs) using resolved CFD-DEM with multisphere particles spanning $100 < Re_p < 3000$. Shape effects induce 2.0-2.3 times drag enhancement…
Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…
Water-flow in carbon nanotubes (CNT's) starkly contradicts classical fluid mechanics, with permeabilities that can exceed no-slip Haagen-Poiseuille predictions by two to five orders of magnitude. Semi-classical molecular dynamics accounts…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
The one-dimensional confinement of quasiparticles in individual carbon nanotubes (CNTs) leads to extremely anisotropic electronic and optical properties. In a macroscopic ensemble of randomly oriented CNTs, this anisotropy disappears…
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
The interaction of multiple fluids through a heterogeneous pore space leads to complex pore-scale flow dynamics, such as intermittent pathway flow. The non-local nature of these dynamics, and the size of the 4D datasets acquired to capture…
Accurate and efficient climate simulations are crucial for understanding Earth's evolving climate. However, current general circulation models (GCMs) face challenges in capturing unresolved physical processes, such as cloud and convection.…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
In this paper, a novel meshless method that can handle porous flow problems with singular source terms is developed by virtually constructing the node control domains. By defining the connectable node cloud, this novel meshless method uses…
In this contribution, we compute the $^1$H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster Molecular Dynamics (CCMD) trajectories…
Nanoporous graphitic carbon membranes with defined chemical composition and pore architecture are novel nanomaterials that are actively pursued. Compared to easy-to-make porous carbon powders that dominate the porous carbon research and…
Efficient and robust anisotropic mesh adaptation is crucial for Computational Fluid Dynamics (CFD) simulations. The CFD Vision 2030 Study highlights the pressing need for this technology, particularly for simulations targeting…
The Direct Simulation Monte Carlo (DSMC) method was widely used to simulate low density gas flows with large Knudsen numbers. However, DSMC encounters limitations in the regime of lower Knudsen numbers (Kn<0.1). In such cases, approaches…
Weakly-compressible particle-based discretization methods, utilized for the solution of the subsonic Navier-Stokes equation, are gaining increasing popularity in the fluid dynamics community. One of the most popular among these methods is…
Water's unique hydrogen-bonding network and anomalous properties pose significant challenges for accurately modeling its structural, thermodynamic, and transport behavior across varied conditions. Although machine-learned potentials have…
We present porous electrode theory for capacitive deionization (CDI) with electrodes containing nanoparticles that consist of a redox-active intercalation material. A geometry of a desalination cell is considered which consists of two…