Related papers: Advancing Material Modeling in Hydrocodes Beyond E…
In this paper, we propose a linear and monolithic finite element method for the approximation of an incompressible viscous fluid interacting with an elastic and deforming plate. We use the arbitrary Lagrangian-Eulerian (ALE) approach that…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
High-fidelity simulations are essential for predicting material behavior under high-velocity impact (HVI), but their accuracy depends on material models and parameters that are often calibrated by manual fitting to multiple costly…
The present paper describes the development of a novel and comprehensive computational framework to simulate solidification problems in materials processing, specifically casting processes. Heat transfer, solidification and fluid flow due…
This article presents the development and validation of a hybrid multi-sphere discrete element framework - Rigid3D, for the simulation of granular systems with arbitrarily shaped particles in 3D space. In this DEM framework, a non-spherical…
By implementing widely-used equations of state (EOS) from Lattimer & Swesty (LS) and H. Shen et al. (SHEN) in core-collapse supernova simulations, we explore possible impacts of these EOS on the post-bounce dynamics prior to the onset of…
A coarse-grained computational procedure based on the Finite Element Method is proposed to calculate the normal modes and mechanical response of proteins and their supramolecular assemblies. Motivated by the elastic network model, proteins…
In fluid flow simulation, the multi-continuum model is a useful strategy. When the heterogeneity and contrast of coefficients are high, the system becomes multiscale, and some kinds of reduced-order methods are demanded. Combining these…
We calculate a new equation of state for baryons at sub-nuclear densities meant for the use in core-collapse simulations of massive stars. The abundance of various nuclei is obtained together with the thermodynamic quantities. The…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
The two-scale computational homogenization method is proposed for modelling of locally periodic fluid-saturated media subjected a to large deformation induced by quasistatic loading. The periodic heterogeneities are relevant to the…
Immersed finite element methods provide a convenient analysis framework for problems involving geometrically complex domains, such as those found in topology optimization and microstructures for engineered materials. However, their…
Computational modelling offers a cost-effective and time-efficient alternative to experimental studies in biomedical engineering. In cardiac electro-mechanics, finite element method (FEM)-based simulations provide valuable insights into…
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,…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Finite element analysis (FEA) has been widely used to generate simulations of complex and nonlinear systems. Despite its strength and accuracy, the limitations of FEA can be summarized into two aspects: a) running high-fidelity FEA often…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations. DIMOS easily integrates machine-learning-based interatomic potentials and implements classical force fields…
This report describes a new equation of state (EOS) for helium. The PANDA code was used to construct separate EOS tables for the solid and fluid phases. The solid and fluid EOS were then assembled into a multiphase EOS table using the PANDA…
We consider the dynamics of two-phase fluids, in particular the moving contact line, on a solid substrate. The dynamics are governed by the sharp-interface model consisting of the incompressible Navier-Stokes\slash Stokes equations with the…