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Efforts to understand the equation of state (EOS) of dense nuclear matter at supra-saturation densities have grown more sophisticated over the past decade, driven by a surge in high-precision data from both terrestrial experiments and…
The capacity to predict and control bioprocesses is perhaps one of the most important objectives of biotechnology. Computational simulation is an established methodology for the design and optimization of bioprocesses, where the finite…
Fluid models are a popular formalism in the quantitative modeling of biochemical systems and analytical performance models. The main idea is to approximate a large-scale Markov chain by a compact set of ordinary differential equations…
In this study, we present a finite element solver for a thermodynamically consistent electrolyte model that accurately captures multicomponent ionic transport by incorporating key physical phenomena such as steric effects, solvation, and…
Equation-of-state (EOS) models underpin numerical simulations at the core of research in high energy density physics, inertial confinement fusion, laboratory astrophysics, and elsewhere. In these applications EOS models are needed that span…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
We consider adaptive finite element methods for solving a multiscale system consisting of a macroscale model comprising a system of reaction-diffusion partial differential equations coupled to a microscale model comprising a system of…
This paper outlines an energy-minimization finite-element approach to the computational modeling of equilibrium configurations for nematic liquid crystals under free elastic effects. The method targets minimization of the system free energy…
The equation of state (EOS) is an important issue in numerical simulation codes for relativistic hydrodynamics. We describe a code for adiabatic flows, employing an EOS which is simple and yet approximates very closely the EOS of perfect…
Simple and robust algorithms are developed for compressible Euler equations with the stiffened gas equation of state (EOS), representing gaseous mixtures in thermal equilibrium and without chemical reactions. These algorithms use a fully…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The simulation of high-energy physics collision events is a key element for data analysis at present and future particle accelerators. The comparison of simulation predictions to data allows looking for rare deviations that can be due to…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Equation of state (EOS) describes the thermodynamic properties of substances. It has important applications in many fields such as power mechanics, geophysics, astrophysics, and detonation physics. Currently, most EOSs have been constructed…
In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using…
We propose and analyze a sample-efficient protocol to estimate the fidelity between an experimentally prepared state and an ideal target state, applicable to a wide class of analog quantum simulators without advanced sophisticated…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
Recently it was discovered that altering the shape of the meta stable and unstable branches of an equation of state (EOS) can greatly improve the numerical accuracy of liquid and gas densities in the pseudopotential method. Inspired by this…
We describe and evaluate a numerical solution strategy for simulating surface acoustic waves through semiconductor devices with complex geometries. This multi-physics problem is of particular relevance to the design of quantum electronic…
In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the…