Related papers: Determining effective permeability at reservoir sc…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic…
In many applications free surface flow through rigid porous media has to be modeled. Examples refer to coastal engineering applications as well as geotechnical or biomedical applications. Albeit the frequent applications, slight…
This study focuses on membrane-based systems for CO$_2$ separation, addressing the urgent need for efficient carbon capture solutions to mitigate climate change. Linear regression models, based on membrane equations, were utilized to…
Systems comprising a turbulent channel flow overlaying a permeable bed can be found in a variety of industrial and natural applications (e.g. urban planning, fracking, submerged vegetation). One important realization of this system is at…
Wall channeling is a phenomena of interest for Pebble Bed Reactors (PBRs) where flow is diverted into high-porosity regions near the wall. This diversion of flow can have a significant impact on maximum fuel temperatures and core bypass…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
High-resolution climate simulations are valuable for understanding climate change impacts. This has motivated use of regional convection-permitting climate models (CPMs), but these are very computationally expensive. We present a…
This article proposes an efficient Bayesian inference for piecewise exponential hazard (PEH) models, which allow the effect of a covariate on the survival time to vary over time. The proposed inference methodology is based on a particle…
In the presented paper we tackle the problem of the effective field theory in curved spacetime (cEFT) construction. To this end, we propose to use the heat kernel method. After introducing the general formalism based on the well established…
We introduce Random Projection Flows (RPFs), a principled framework for injective normalizing flows that leverages tools from random matrix theory and the geometry of random projections. RPFs employ random semi-orthogonal matrices, drawn…
Realistic fluid-solid interaction potentials are essential in description of confined fluids especially in the case of geometric heterogeneous surfaces. Correlated random field is considered as a model of random surface with high geometric…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
Numerical models of geothermal reservoirs typically depend on hundreds or thousands of unknown parameters, which must be estimated using sparse, noisy data. However, these models capture complex physical processes, which frequently results…
Flow in porous media is difficult to address using standard analytical or numerical methods due to its complexity. However, since synthetic representations of porous media are easy to produce and data from physical experiments are becoming…
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for the exchange-correlation (XC) free energy. We…
We derive exact expressions for so-called ``void'' bounds on the trapping constant $\gamma$ and fluid permeability $k$ for coated-spheres and coated-cylinders models of porous media. We find that in some cases the bounds are optimal, i.e.,…
We present a theoretical study of the compressibility, $\kappa$, in a Fermi gas with attractive contact interactions, providing predictions for the strongly-attractive regime and the superfluid phase. Our work emphasizes the compressibility…
In this work, we study the emergence of sparsity and multiway structures in second-order statistical characterizations of dynamical processes governed by partial differential equations (PDEs). We consider several state-of-the-art multiway…