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Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
We present a systematic framework for shortening and automating molecular dynamics equilibration through improved position initialization methods and uncertainty quantification analysis, using the Yukawa one-component plasma as an exemplar…
Hydroclimatic processes are characterized by heterogeneous spatiotemporal correlation structures and marginal distributions that can be continuous, mixed-type, discrete or even binary. Simulating exactly such processes can greatly improve…
We consider here a cell-centered finite difference approximation of the Richards equation in three dimensions, averaging for interface values the hydraulic conductivity $K=K(p)$, a highly nonlinear function, by arithmetic, upstream, and…
In this work, we consider fluid-structure interaction simulation with nonlinear hyperelastic models in the solid part. We use a partitioned approach to deal with the coupled nonlinear fluid-structure interaction problems. We focus on…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Building on our previously introduced Multi-cell Monte Carlo (MC)^2 method for modeling phase coexistence, this paper provides important improvements for efficient determination of phase equilibria in solids. The (MC)^2 method uses multiple…
This paper presents a homogenization framework for elastomeric metamaterials exhibiting long-range correlated fluctuation fields. Based on full-scale numerical simulations on a class of such materials, an ansatz is proposed that allows to…
We study the evolution of prior columnar $\beta$ phase, interface $L$ phase, and $\alpha$ phase during directional solidification of a Ti-6Al-4V melt pool. Finite element simulations estimate the solidification temperature and velocity…
The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
We introduce a parallel algorithm to construct a preconditioner for solving a large, sparse linear system where the coefficient matrix is a Laplacian matrix (a.k.a., graph Laplacian). Such a linear system arises from applications such as…
We consider a finite element method with symmetric stabilisation for the discretisation of the transient convection--diffusion equation. For the time-discretisation we consider either the second order backwards differentiation formula or…
This study investigates the efficacy of Jacobian-free Newton-Krylov methods in finite-volume solid mechanics. Traditional Newton-based approaches require explicit Jacobian matrix formation and storage, which can be computationally expensive…
The evolution of interfaces is intrinsic to many physical processes ranging from cavitation in fluids to recrystallization in solids. Computational modeling of interface motion entails a number of challenges, many of which are related to…
In this paper, we present a novel interface-driven adaptive variational procedure using a fully Eulerian description of fluid-structure interaction. The proposed fully-Eulerian procedure involves a fixed background unstructured mesh on…
This paper introduces a novel system identification and tracking method for PieceWise Smooth (PWS) nonlinear stochastic hybrid systems. We are able to correctly identify and track challenging problems with diverse dynamics and low…
A multiscale approach based on the phase-field model is developed to simulate homogeneous and heterogeneous formation of {\theta}' precipitates during high temperature ageing in Al-Cu alloys. The model parameters that determine the…
Planar solidification from an undercooled melt has been considered using the phase-field model. The solute and the phase fields have been found in the limit of small impurity concentration. These solutions in the limit of vanishing velocity…
This paper presents our work on developing parallel computational methods for two-phase flow on modern parallel computers, where techniques for linear solvers and nonlinear methods are studied and the standard and inexact Newton methods are…
In subsurface multiphase flow simulations, poor nonlinear solver performance is a significant runtime sink. The system of fully implicit mass balance equations is highly nonlinear and often difficult to solve for the nonlinear solver,…