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Classical physical modelling with associated numerical simulation (model-based), and prognostic methods based on the analysis of large amounts of data (data-driven) are the two most common methods used for the mapping of complex physical…
Carbon capture and storage (CCS) plays a crucial role in mitigating greenhouse gas emissions, particularly from industrial outputs. Using seismic monitoring can aid in an accurate and robust monitoring system to ensure the effectiveness of…
Muon catalyzed fusion in deuterium has traditionally been studied in gaseous and liquid targets. The TRIUMF solid-hydrogen-layer target system has been used to study the fusion reaction rates in the solid phase of D_2 at a target…
Thermal multi-phase flow simulations are indispensable to understanding the multi-scale and multi-physics phenomena in metal additive manufacturing (AM) processes, yet accurate and robust predictions remain challenging. This book chapter…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
We demonstrate significantly improved magneto-optical trapping of molecules using a very slow cryogenic beam source and RF modulated and DC magnetic fields. The RF MOT confines $1.1(3) \times 10^5$ CaF molecules at a density of $4(1) \times…
One of the most important and difficult parts of constructing a multidimensional numerical simulation of flame acceleration and deflagration-to-detonation transition (DDT) in a reacting flow is finding a reliable and affordable model of the…
We formulate the maximum driving force (MDF) parameter as a descriptor to capture the thermodynamic stability of aqueous surface scale creation over a range of environmental conditions. We use formation free energies, $\Delta_f G$s, sourced…
In this article, we propose a new numerical model for computation of the transport of electrons in a graphene device. The underlying quantum model for graphene is a massless Dirac equation, whose eigenvalues display a conical singularity…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
The adsorption and desorption of carbon dioxide (CO2) molecule by alkaline earth metal (AEM) (Mg+2, Ca+2, Sr+2 and Ba+2) functionalized on graphitic boron nitride (g-B4N3) nanosheet have been analyzed by using density functional theory…
The separation of carbon dioxide CO$_2$ from nitrogen gas (N$_2$), the main component of flue gas, has become an emerging action to mitigate climate change. Feasible and efficient approaches to exploring the separation properties of…
Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…
Carbon capture and storage (CCS) plays an essential role in global decarbonization. Scaling up CCS deployment requires accurate and high-resolution modeling of the storage reservoir pressure buildup and the gaseous plume migration. However,…
In this paper, we describe a mathematical model and a numerical simulation method for the condenser component of a novel two-phase thermosyphon cooling system for power electronics applications. The condenser consists of a set of…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
Spatial profiles of the pressure have been measured in atomic Fermi gases with primarily 2D kinematics. The in-plane motion of the particles is confined by a gaussian-shape potential. The two-component deeply-degenerate Fermi gases are…
In this work we present an advanced computational pipeline for the approximation and prediction of the lift coefficient of a parametrized airfoil profile. The non-intrusive reduced order method is based on dynamic mode decomposition (DMD)…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
A quantum-mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a fragment extracted from the activation loop of Aurora-A…