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Solving fluid dynamics equations often requires the use of closure relations that account for missing microphysics. For example, when solving equations related to fluid dynamics for systems with a large Reynolds number, sub-grid effects…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
We study the Muskat problem on the half-plane, which models motion of an interface between two fluids of distinct densities (e.g., oil and water) in a porous medium (e.g., an aquifer) that sits atop an impermeable layer (e.g., bedrock).…
We consider a continuum mechanical model for the migration of multiple cell populations through parts of tissue separated by thin membranes. In this model, cells belonging to different populations may be characterised by different…
Theoretical studies on linear shear instabilities often use simple velocity and density profiles (e.g. constant, piecewise) for obtaining good qualitative and quantitative predictions of the initial disturbances. Furthermore, such simple…
Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
In this paper, we discuss the total variation bound for the solution of scalar conservation laws with discontinuous flux. We prove the smoothing effect of the equation forcing the $BV_{loc}$ solution near the interface for $L^\infty$…
Effective interface conditions for a periodically voided thin layer separating two homogeneous bulk regions are derived for the elastic wave equation by taking the simultaneous limit of vanishing layer periodicity and layer thickness. The…
This paper investigates a variational approach to viscous flows with contact line dynamics based on energy-dissipation modeling. The corresponding model is reduced to a thin-film equation and its variational structure is also constructed…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
A variational model for describing the morphology of two-phase continua by allowing for the interplay between coherent and incoherent interfaces is introduced. Coherent interfaces are characterized by the microscopical arrangement of atoms…
We prove existence of weak solutions to a diffuse interface model describing the flow of a fluid through a deformable porous medium consisting of two phases. The system non-linearly couples Biot's equations for poroelasticity, including…
We consider numerical simulation of the isotropic elastic wave equations arising from seismic applications with non-trivial land topography. The more flexible finite element method is applied to the shallow region of the simulation domain…
In this paper, the inherent gradient flow structures of thermo-poro-visco-elastic processes in porous media are examined for the first time. In the first part, a modelling framework is introduced aiming for describing such processes as…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
In this article, we propose a novel conservative diffuse-interface method for the simulation of immiscible compressible two-phase flows. The proposed method discretely conserves the mass of each phase, momentum and total energy of the…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…