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Despite the fact that computational fluid dynamics (CFD) software is now (relatively) fast and freely available, it is still amazingly difficult to use. Inaccessible software imposes a significant entry barrier on students and junior…
The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computational modelling of the electrified solid-liquid interface…
Three different porous substrates (with different pore sizes, s, and permeabilities, K) are used to examine their effect on the structure of boundary layer flow over them. The flow is characterised with single-point hot-wire measurements as…
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…
Property Directed Reachability (PDR) is a powerful algorithm for formal verification of hardware and software systems, but its performance is highly sensitive to parameter configurations. Manual parameter tuning is time-consuming and…
Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…
Understanding processes in porous media is fundamental to a broad spectrum of environmental, energy, and geoscience applications. These processes include multiphase fluid transport, interfacial dynamics, reactive transformations, and…
Panoptic lifting is an effective technique to address the 3D panoptic segmentation task by unprojecting 2D panoptic segmentations from multi-views to 3D scene. However, the quality of its results largely depends on the 2D segmentations,…
Using molecular dynamics simulations we study the slow dynamics of a colloidal fluid annealed within a matrix of obstacles quenched from an equilibrated colloidal fluid. We choose all particles to be of the same size and to interact as hard…
Area-selective atomic layer deposition is a key technology for modern microelectronics as it eliminates alignment errors inherent to conventional approaches by enabling material deposition only in specific areas. Typically, the selectivity…
The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…
We present a cross-architecture high-order heterogeneous Navier-Stokes simulation solver, XFluids, for compressible reacting multicomponent flows on different platforms. The multi-component reacting flows are ubiquitous in many scientific…
Processes involving the manufacture of fine/bulk chemicals, pharmaceuticals, biofuels, and waste treatment require plug flow characteristics to minimise their energy consumption and costs, and maximise product quality. One such versatile…
The aim of this work is to further expand the capability of the coarse-grid Computational Fluid Dynamics (CFD) approach, SubChCFD, to effectively simulate transient and buoyancy-influenced flows, which are critical in accident analyses of…
This study investigates the use of High-Performance Computing (HPC) to simulate flow and transport in ultra-large micro-CT images of porous materials using Computational Fluid Dynamics (CFD). Two distinct rock samples, representative of two…
Software vulnerability detection can be formulated as a binary classification problem that determines whether a given code snippet contains security defects. Existing multimodal methods typically fuse Natural Code Sequence (NCS)…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
We present a versatile open-source pipeline for simulating inhomogeneous reaction-diffusion processes in highly resolved, image-based geometries of porous media with reactive boundaries. Resolving realistic pore-scale geometries in…
Pore forming toxins (PFTs) are virulent proteins released by several species, including many strains of bacteria, to attack and kill host cells. In this article, we focus on the utility of molecular dynamics (MD) simulations and the…
Pore-resolved direct numerical simulations of turbulent open channel flow are performed comparing the structure and dynamics of turbulence over impermeable rough and smooth walls to a porous sediment bed at permeability Reynolds number…