Related papers: Convex Envelope Method for determining liquid mult…
A flexible treatment for gas- and aerosol-phase chemical processes has been developed for models of diverse scale, from box models up to global models. At the core of this novel framework is an "abstracted aerosol representation" that…
We design a finite element method (FEM) for a membrane model of liquid crystal polymer networks (LCNs). This model consists of a minimization problem of a non-convex stretching energy. We discuss properties of this energy functional such as…
Heterogeneities in the cell membrane due to coexisting lipid phases have been conjectured to play a major functional role in cell signaling and membrane trafficking. Thereby the material properties of multiphase systems, such as the line…
In this paper, we develop an iterative scheme to construct multiscale basis functions within the framework of the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for the mixed formulation. The…
A novel multi-scale finite element formulation for contact mechanics between nominally smooth but microscopically rough surfaces is herein proposed. The approach integrates the interface finite element method (FEM) for modelling interface…
An approximation of a system coupling the cross-diffusion of chemical species within a solvent, subjected to an electric field, is obtained through a control volume finite element (CVFE) scheme on general simplicial meshes in two or three…
The following paper presents two simulation strategies for compressible two-phase or multicomponent flows. One is a full non-equilibrium model in which the pressure and velocity are driven towards the equilibrium at interfaces by numerical…
In this paper, we apply the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM) to first solving a nonlinear poroelasticity problem. The arising system consists of a nonlinear pressure equation and a…
We introduce a method for solving the "inverse" phase equilibria problem: How should the interactions among a collection of molecular species be designed in order to achieve a target phase diagram? Using techniques from convex optimization…
Generalized or extended finite element methods (GFEM/XFEM) are in general badly conditioned and have numerous additional degrees of freedom (DOF) compared with the FEM because of introduction of enriched functions. In this paper, we develop…
In simulation sciences, it is desirable to capture the real-world problem features as accurately as possible. Methods popular for scientific simulations such as the finite element method (FEM) and finite volume method (FVM) use piecewise…
For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled…
The modeling of multi-phase flow is very challenging, given the range of scales as well as the diversity of flow regimes that one encounters in this context. We revisit the discrete equation method (DEM) for two-phase flow in the absence of…
We present a computational framework for modeling large-scale particle-laden flows in complex domains with the goal of enabling simulations in medical-image derived patient specific geometries. The framework is based on a volume-filtered…
Compositional energy-based models can generalize to larger combinatorial reasoning problems by reusing a learned factor energy across many local constraints. In our paper, we show that a key bottleneck in compositional reasoning is not…
From the Ising model and the Lennard-Jones fluid, to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. In spite of the effort of the simulation community the calculation of a large…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
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…
Deformable elastic bodies in viscous and viscoelastic media constitute a large portion of synthetic and biological complex fluids. We present a parallelized 3D-simulation methodology which fully resolves the momentum balance in the solid…
We have obtained an exact expression for the phase-space volume corresponding to a microcanonical ensemble of systems under center of mass, total linear and angular momenta conservation constraints, and arbitrary constraints on the…