Related papers: The AGBNP2 Implicit Solvation Model
Models for shallow water flow often assume that the lateral velocity is constant over the water height. The recently derived shallow water moment equations are an extension of these standard shallow water equations. The extended models…
For a first principles understanding of macromolecular processes, a quantitative understanding of the underlying free energy landscape and in particular its entropy contribution is crucial. The stability of biomolecules, such as proteins,…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
The characteristic decomposition for GRMHD is not known in a form useful for current numerical simulations. This prevents us from using the most accurate known computational methods, such as full-wave Riemann solvers. In this paper, we…
The reduced dynamics formalism has recently emerged as a powerful tool to study the dynamics of non-equilibrium quantum impurity models in strongly correlated regimes. Examples include the non-equilibrium Anderson impurity model near the…
We present and analyze a new iterative solver for implicit discretizations of a simplified Boltzmann-Poisson system. The algorithm builds on recent work that incorporated a sweeping algorithm for the Vlasov-Poisson equations as part of…
Atmospheric general circulation models (AGCMs) are known to have a warm and isotopically enriched bias over Antarctica. We test here the hypothesis that these biases are partly consequences of a too diffusive advection. Exploiting the…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…
We study the electro-hydrodynamics of the Debye screening layer that arises in an aqueous binary solution near a planar insulating wall when applying a spatially modulated AC-voltage. Combining this with first order perturbation theory we…
The Gauss--Newton with approximated tensors (GNAT) method is a nonlinear model reduction method that operates on fully discretized computational models. It achieves dimension reduction by a Petrov--Galerkin projection associated with…
The two-dimensional Green-Naghdi (GN) shallow-water model for surface gravity waves is extended to incorporate the arbitrary higher-order dispersive effects. This can be achieved by developing a novel asymptotic analysis applied to the…
The Navier-Stokes-Voigt (NSV) model of viscoelastic incompressible fluid has been recently proposed as a regularization of the 3D Navier-Stokes equations for the purpose of direct numerical simulations. In this work we investigate its…
The objective of this three-part work is to formulate and rigorously analyse a number of reduced mathematical models that are nevertheless capable of describing the hydrology at the scale of a river basin (i.e. catchment). Coupled surface…
Data-driven surrogate modeling has surged in capability in recent years with the emergence of graph neural networks (GNNs), which can operate directly on mesh-based representations of data. The goal of this work is to introduce an…
We study the segregation of emulsions in decaying turbulence using direct numerical simulations (DNS) in combination with the volume of fluid method (VOF). To this end, we generate emulsions in forced homogeneous isotropic turbulence and…
In the past decade, variational implicit solvation models (VISM) have achieved great success in solvation energy predictions. However, all existing VISMs in literature lack the uniqueness of an energy minimizing solute-solvent interface and…
We introduce a machine-learning-based framework for constructing continuum non-Newtonian fluid dynamics model directly from a micro-scale description. Dumbbell polymer solutions are used as examples to demonstrate the essential ideas. To…
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
A novel smooth immersed boundary method (IBM) based on a direct-forcing formulation is proposed to simulate incompressible dense particle-laden flows. This IBM relies on a regularization of the transfer function between the Eulerian grid…