Related papers: Robust chemical solver for fully-implicit simulati…
This document presents a quantum-inspired solver for 2D Euler equations, accepted at the final phase of the Airbus-BWM Group Quantum Computing Challenge (ABQCC) 2024. We tackle the case study of Quantum Solvers for Predictive Aeroacoustic…
This work presents a comprehensive framework for the efficient implementation of finite-volume-based reacting flow solvers, specifically tailored for high speed propulsion applications. Using the exascale computing project (ECP) based AMReX…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
Reservoir simulations help the energy industry make better decisions by predicting how fluids like oil, gas, water, hydrogen, and carbon dioxide will flow underground. To keep these predictions accurate, engineers often need to update…
We present a new integral equation method for the calculation of two-dimensional scattering from periodic structures involving triple-points (multiple materials meeting at a single point). The combination of a robust and high-order accurate…
We present a new method for studying equilibrium properties of interacting fluids in an arbitrary external field. The fluid is composed of monodisperse spherical particles with hard-core repulsion and additional interactions of arbitrary…
Explicit expressions, for efficient application in engineering practice, are derived for generalized displacements and stresses in simply supported multi-layered wide plates and beams subjected to steady-state thermal and mechanical…
We present a broad family of high-order finite element algorithms for simulating the flow of electroneutral electrolytes. The governing partial differential equations that we solve are the electroneutral…
To describe complex flow systems accurately, it is in many cases important to account for the properties of fluid flows on a microscopic scale. In this work, we focus on the description of liquid-vapor flow with a sharp interface between…
CO2 capture and storage is an important technology for mitigating climate change. Design of efficient strategies for safe, long-term storage requires the capability to efficiently simulate processes taking place on very different temporal…
Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional…
The accurate and robust simulation of transcritical real-fluid flows is crucial for many engineering applications. Diffused interface methods are frequently employed and several numerical schemes have been developed for simulating…
The impossibility of experiencing the molecular world with our senses hampers teaching and understanding chemistry because very abstract concepts (such as atoms, chemical bonds, molecular structure, reactivity) are required for this…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
We present a fully-explicit, iteration-free, weakly-compressible method to simulate immiscible incompressible two-phase flows. To update pressure, we circumvent the computationally expensive Poisson equation and use the general pressure…
We propose a new approach to models of general compressible viscous fluids based on the concept of dissipative solutions. These are weak solutions satisfying the underlying equations modulo a defect measure. A dissipative solution coincides…
We address the response of a random heteropolymer to preferential solvation of certain monomer types at the globule-solvent interface. For each set of monomers that can comprise the molecule's surface, we represent the ensemble of allowed…
We present the IAMReX, an adaptive and parallel solver for particle-resolved simulations on the multi-level grid. The fluid equations are solved using a finite-volume scheme on the block-structured semi-staggered grids with both subcycling…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…