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Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters. This work demonstrates how these…
In this paper, we propose a local model reduction approach for subsurface flow problems in stochastic and highly heterogeneous media. To guarantee the mass conservation, we consider the mixed formulation of the flow problem and aim to solve…
The simulation of thermochemical nonequilibrium for the atomic and molecular energy level populations in plasma flows requires a comprehensive modeling of all the elementary collisional and radiative processes involved. Coupling detailed…
Pipe flow models are developed with a focus on their eventual use for feedback control design at the process control level, as opposed to the unit level, in gas processing facilities. Accordingly, linearized facility-scale models are…
In the study of gas dynamics, theoretical modeling and numerical simulation are mostly set up with deterministic settings. Given the coarse-grained modeling in theories of fluids, considerable uncertainties may exist between flow-field…
A new mathematical model for non-equilibrium evaporation/condensation including boiling effect is proposed. A simplified differential-algebraic system of equations is obtained. A code to solve numerically this differential-algebraic system…
We develop n-cluster mean-field theories (0 < n < 5) for calculating the flow properties of the non-equilibrium steady-states of the Katz-Lebowitz-Spohn model of the driven diffusive lattice gas, with attractive and repulsive inter-particle…
A model hierarchy that is based on the one-dimensional isothermal Euler equations of fluid dynamics is used for the simulation and optimisation of gas flow through a pipeline network. Adaptive refinement strategies have the aim of bringing…
In this article, we implement a recently developed non-equilibrium chemical kinetics model \cite{singhmodeldevelopment2019} based on \textit{ab initio} simulation data and perform verification studies. Direct molecular simulation data is…
We present a machine learning based approach to address the study of transport processes, ubiquitous in continuous mechanics, with particular attention to those phenomena ruled by complex micro-physics, impractical to theoretical…
A coupling model of biomass fluidized bed gasification based on machine learning and computational fluid dynamics is proposed to improve the prediction accuracy and computational efficiency of complex thermochemical reaction process. By…
Fluid flow in the transonic regime finds relevance in aerospace engineering, particularly in the design of commercial air transportation vehicles. Computational fluid dynamics models of transonic flow for aerospace applications are…
In this paper, we derive reduced models for the motion of gas bubbles in an ambient inviscid liquid, using Hamilton's least action principle. We first explain how to recover from this principle the classical sharp interface model, in which…
Accurate modeling of heat flux in inertial confinement fusion plasmas requires closures that remain predictive far from local equilibrium and across disparate spatial and temporal resolutions. We develop a resolution-independent…
We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each…
Detector simulations are an exciting application of modern generative networks. Their sparse high-dimensional data combined with the required precision poses a serious challenge. We show how combining Conditional Flow Matching with…
Additive manufacturing has enabled the fabrication of advanced reactor geometries, permitting larger, more complex design spaces. Identifying promising configurations within such spaces presents a significant challenge for current…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
The thermodynamics and the dynamics of particle systems with infinite-range coupling display several unusual and new features with respect to systems with short-range interactions. The Hamiltonian Mean Field (HMF) model represents a…
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…