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Mixed finite element methods are considered for a ferrofluid flow model with magnetization paralleled to the magnetic field. The ferrofluid model is a coupled system of the Maxwell equations and the incompressible Navier-Stokes equations.…
Magnetic resonance microimaging (MR mu I) is an outstanding technique for studying water transfers in millimetric bio-based materials in a non-destructive and non-invasive manner. However, depending on the composition of the material,…
Filtering is concerned with the sequential estimation of the state, and uncertainties, of a Markovian system, given noisy observations. It is particularly difficult to achieve accurate filtering in complex dynamical systems, such as those…
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This…
The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and efficiency, faces the challenge of materials development,…
We present two methods to extract the chemical potentials of quarks in high energy collisions. The first method is based on the ratios of negatively/positively charged particles, and the temperatures extracted from the transverse momentum…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
Hadronic scattering mediated through the strong interaction has been an area of great interest for both theory and experiment. Recently, lattice QCD calculations of scattering processes from first principles have seen remarkable progress,…
Molten iron chlorides are central to emerging energy technologies, including electrochemical iron production and redox flow batteries. Optimizing their electrochemical performance and transport properties requires atomic-scale structural…
Identifying important components or factors in large amounts of noisy data is a key problem in machine learning and data mining. Motivated by a pattern decomposition problem in materials discovery, aimed at discovering new materials for…
The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle Collision Dynamics to model the solvent and Molecular Dynamics to model suspended colloids, including hydrodynamics, thermal fluctuations,…
We extract chemical freeze-out conditions via a thermal model approach from fluctuation observables measured at RHIC and compare with results from lattice QCD and statistical hadronization model fits. The possible influence of additional…
Competitive adsorption is a major challenge in understanding catalytic activity, selectivity and reaction mechanisms in confined environments such as zeolites. This study investigated competitive adsorption in MFI-type zeolites (ZSM-5)…
Water desalination through nanopores has been shown to be a promising alternative to the currently water purification processes. In spite the results in this direction obtained by means of computational simulations were animating there are…
In this paper, a turbulence model based on deep neural network is developed for turbulent flow around airfoil at high Reynolds numbers. According to the data got from the Spalart-Allmaras (SA) turbulence model, we build a neural network…
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…
We describe a fully discrete mixed finite element method for the linearized rotating shallow water model, possibly with damping. While Crank-Nicolson time-stepping conserves energy in the absence of drag or forcing terms and is not subject…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
Mineral dissolution in porous media coupled with single- or multi-phase flows is pervasive in natural and engineering systems including carbon capture and sequestration (CCS) and acid stimulation in reservoir engineering. Dissolution of…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…