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High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
We propose a density functional for anisotropic fluids of hard body particles. It interpolates between the well-established geometrically based Rosenfeld functional for hard spheres and the Onsager functional for elongated rods. We test the…
In this paper a numerical methodology for surface tension modeling is presented, with an emphasis on the implementation in the OpenFOAM framework. The methodology relies on a combination of (i) a well-balanced approach based on the Ghost…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
This study investigates the flow field induced by a surface dielectric barrier discharge (SDBD) system, known for its efficient pollution remediation of volatile organic compounds (VOCs). We aim to understand the flow dynamics that…
In this work, we propose and test the validity of a modified Phase Field Method (PFM), which was specifically developed for large scale simulations of turbulent flows with large and deformable surfactant-laden droplets. The time evolution…
The present study tests the efficacy of the well-known viscous drag reduction strategy of imposing spanwise wall oscillations to reduce pressure drag contributions in a transitional- and fully-rough turbulent wall flow. This is achieved by…
Using density-functional-theory (DFT) calculations with the HSE06 hybrid functional, we accurately evaluate the critical thickness of LaAlO3 film for the intrinsic doping in LaAlO3/SrTiO3 (LAO/STO) heterstructures. The calculated critical…
Electroosmotic flow (EOF) through nanoporous membranes has broad applications in micro- and nanofluidic systems, particularly in biomedical diagnostics and chemical analysis. The use of short nanopores enables high fluid flux, and the…
Gas diffusion layers (GDLs) play a crucial role for the performance of proton exchange membrane fuel cells (PEMFCs). The utilization of composite foam-rib flow fields (CFRFFs) can alter the reactant gas transfer pattern, hence improving the…
Using first-principles density functional theory (DFT), we studied the issue of water incorporation in iron bearing wadsleyite (Mg$_2$SiO$_4$)mineral at transition zone pressures and temperature under varying conditions of vacancy…
Atomic-scale investigations of metal oxide surfaces exposed to aqueous environments are vital to understand degradation phenomena (e.g. dissolution and corrosion) as well as the performance of these materials in applications. Here, we…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
A novel planar device having doped silicon regions (tubs) under the source and drain of an FDSOI MOSFET is reported at 20 nm gate length. The doped silicon regions result in formation of potential wells (PW) in the source and drain regions…
Continuous high-cadence and high-spatial resolution Dopplergrams allow us to study sub-surface dynamics that may be further extended to explore precursors of visible solar activity on the surface. Since the p-mode power is absorbed in the…
Pendant droplets of water and paramagnetic solutions are studied in the presence of uniform and nonuniform magnetic fields produced by small permanent magnet arrays, both in static conditions and during dynamic pinch-off. Static…
Numerical simulations were conducted to investigate the flow field characteristics and performance of a carbon-hydrogen/oxygen-rich air rotating detonation engine (RDE). Three distinct flow field structures were observed in the gas-solid…
Fines migration behavior can either promote or obstruct fluid flow within the reservoir and is crucial for productivity optimization that needs fundamental understanding. The present work focuses on the contributions from effective stress…
Direct numerical simulations (DNS) are performed for two wall-bounded flow configurations: laminar Couette flow at $Re=740$ and turbulent channel flow at $Re_{\tau}=180$, where $\tau$ is the shear stress at the wall. The top wall is smooth…