相关论文: Surface-access limitation in catalytic porous mono…
Permeability has a dominant influence on the flow properties of a natural fluid. Lattice Boltzmann simulator determines permeability from the nano and micropore network. The simulator holds millions of flow dynamics calculations with its…
This study demonstrates the significant effect of the recoil pressure and Marangoni convection in laser powder bed fusion (L-PBF) of 316L stainless steel. A three-dimensional high fidelity powder-scale model reveals how the strong dynamical…
We present a comprehensive theoretical and computational model that explores the behavior of a thin hydrated film bonded to a non-hydrated / impermeable soft substrate in the context of surface and bulk elasticity coupled with surface…
Simulation approaches for fluid-structure-contact interaction, especially if requested to be consistent even down to the real contact scenarios, belong to the most challenging and still unsolved problems in computational mechanics. The main…
This paper offers an approach to deal with parametrized nonlinear strongly coupled thermo-poroelasticity problems. The approach uses the LATIN-PGD method and extends previous work in multiphysics problems. Proper Generalized Decomposition…
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the…
In this study for the first time, polymeric nanofiltration membranes based on polyethersulfone (PES) polymer were surface-modified by using a diamond-like carbon (DLC) nanostructure coating layer. The effect of this coating on the…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
The macroscopic phenomenon of filtration is the separation between suspended and liquid phases and it takes place in natural environments (e.g. groundwater, soil, hyporheic zone) and industrial systems (e.g. filtration plants,…
We propose a new approach to obtain the nanoscale morphology of rough surfaces from low-temperature adsorption experiments. Our method is based on one of the most realistic models of rough surfaces formulated in terms of random correlated…
The imaging of active nanoparticles represents a milestone in decoding heterogeneous catalysts dynamics. We report the facet resolved, surface strain state of a single PtRh alloy nanoparticle on SrTiO3 determined by coherent x-ray…
This study introduces an open-source computational framework for the generation and permeability evaluation of synthetic porous media. The proposed methodology integrates crystallographic and meshing tools to construct controlled…
The pressure for Water Resource Recovery Facilities (WRRF) operators to efficiently treat wastewater is greater than ever because of the water crisis, produced by the climate change effects and more restrictive regulations. Technicians and…
The state of protonation/deprotonation of surfaces has far-ranging implications in all areas of chemistry: from acid-base catalysis$^1$ and the electro- and photocatalytic splitting of water$^2$, to the behavior of minerals$^3$ and…
Laboratory experiments were conducted to study particle migration and flow properties of non- Brownian, non-colloidal suspensions ranging from 10% to 40% particle volume fraction in a pressure-driven flow over and through a porous structure…
This paper presents a topology optimization approach for surface flows, which can represent the viscous and incompressible fluidic motions at the solid/liquid and liquid/vapor interfaces. The fluidic motions on such material interfaces can…
Quantum computational fluid dynamics (QCFD) offers a promising alternative to classical computational fluid dynamics (CFD) by leveraging quantum algorithms for higher efficiency. This paper introduces a comprehensive QCFD method, including…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
We determine the speed of a crystallisation (or more generally, a solidification) front as it advances into the uniform liquid phase after the system has been quenched into the crystalline region of the phase diagram. We calculate the front…
Aerospace design is increasingly incorporating Design Under Uncertainty based approaches to lead to more robust and reliable optimal designs. These approaches require dependable estimates of uncertainty in simulations for their success. The…