Related papers: Thermodynamically Consistent Modeling and Stable A…
The immersed boundary-finite element method (IBFE) is an approach to describing the dynamics of an elastic structure immersed in an incompressible viscous fluid. In this formulation, there are discontinuities in the pressure and viscous…
While various phase-field models have recently appeared for two-phase fluids with different densities, only some are known to be thermodynamically consistent, and practical stable schemes for their numerical simulation are lacking. In this…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Dispersions of immiscible liquids, such as emulsions and polymer blends, are at the core of many industrial applications which makes the understanding of their properties (morphology, stability, etc.) of great interest. A wide range of…
Mathematical models are increasingly being used to understand complex biochemical systems, to analyze experimental data and make predictions about unobserved quantities. However, we rarely know how robust our conclusions are with respect to…
This paper presents a heterogeneous adaptive mesh refinement (AMR) framework for efficient simulation of moderately stiff reactive problems. This framework features an elaborate subcycling-in-time algorithm along with a specialized…
Ultrafast multistage electron transfer (ET) in molecular systems with multiple redox centers is fundamental to photochemical energy conversion, including processes in natural photosynthesis, molecular optoelectronics, and organic…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
A significant drawback of Lagrangian (particle-tracking) reactive transport models has been their inability to properly simulate interactions between solid and liquid chemical phases, such as dissolution and precipitation reactions. This…
The equations of Lagrangian gas dynamics fall into the larger class of overdetermined hyperbolic and thermodynamically compatible (HTC) systems of partial differential equations. They satisfy an entropy inequality (second principle of…
Coupling between flows and material properties imbues rheological matter with its wide-ranging applicability, hence the excitement for harnessing the rheology of active fluids for which internal structure and continuous energy injection…
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 present the numerical methods and GPU-accelerated implementation underlying a Total Lagrangian finite element framework for finite-deformation flexible multibody dynamics, introduced in the companion paper [1]. The framework supports…
Heat transfer in semiconductor devices is dominated by chip and substrate assemblies, where heat generated within a finite chip layer dissipates into a semi-infinite substrate with much higher thermophysical properties. This mismatch…
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The transition is observed in the solid-Al/liquid-Pb system and involves the formation of a liquid…
Accurate representation of interfaces and flux exchange is vital for coupled multiphysics simulations across a broad range of applications. Currently, coupling approaches are limited by the underlying discretization or to specific physical…
The precise encapsulation of deformable particles in multiphase flows involves complex transient Fluid-Structure Interactions (FSI) and topological interfacial changes. In the context of single-cell analysis, a numerical framework that…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
Viscoelastic rate-type fluid models are essential for describing the behavior of a wide range of complex materials, with applications in fields such as engineering, biomaterials, and medicine. These models are particularly useful for…
Non-isothermal particles suspended in a fluid lead to complex interactions -- the particles respond to changes in the fluid flow, which in turn is modified by their temperature anomaly. Here, we perform a novel proof-of-concept numerical…