相关论文: Data-driven framework for input/output lookup tabl…

We set up a rigorous thermodynamic description of reaction-diffusion systems driven out of equilibrium by time-dependent space-distributed chemostats. Building on the assumption of local equilibrium, nonequilibrium thermodynamic potentials…

We introduce a machine learning framework for moment-equation modeling of rarefied gas flows, addressing strongly non-equilibrium conditions inaccessible to conventional computational fluid dynamics. Our approach utilizes high-order moments…

The HyChem approach has recently been proposed for modeling high-temperature combustion of real, multi-component fuels. The approach combines lumped reaction steps for fuel thermal and oxidative pyrolysis with detailed chemistry for the…

State-specific thermochemical collisional models are crucial to accurately describe the physics of systems involving nonequilibrium plasmas, but they are also computationally expensive and impractical for large-scale, multi-dimensional…

This article presents a modeling framework for a class of multiphase chemical systems based on non-equilibrium thermodynamics. Compartmental modeling is used to establish the dynamic properties of liquid-vapor systems operating far from…

Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is…

We propose a novel approach for modeling chemical reactions within the particle-based Fokker-Planck framework for gas flow simulations which conserves mass, momentum, and energy while retaining the performance advantages of the…

In this work, we introduce a flow based machine learning approach, called reaction coordinate (RC) flow, for discovery of low-dimensional kinetic models of molecular systems. The RC flow utilizes a normalizing flow to design the coordinate…

Nonequilibrium interfacial thermodynamics is formulated in the presence of surface reactions for the study of diffusiophoresis in isothermal systems. As a consequence of microreversibility and Onsager-Casimir reciprocal relations,…

This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…

We propose an automated analysis of the flow control behaviour from an ensemble of control laws and associated time-resolved flow snapshots. The input may be the rich data base of machine learning control (MLC) optimizing a feedback law for…

Weakly ionised plasmas, formed in high enthalpy hypersonic flows, can be actively manipulated via imposed magnetic fields - a concept termed magnetohydrodynamic (MHD) flow control. Imposed MHD effects, within flows which exhibit multiple…

Generative machine learning models have been demonstrated to be able to learn low dimensional representations of data that preserve information required for downstream tasks. In this work, we demonstrate that flow matching based generative…

In the present work we compare reliability of several most widely used reduced detailed chemical kinetic schemes for hydrogen-air and hydrogen-oxygen combustible mixtures. The validation of the schemes includes detailed analysis of 0D and…

We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…

We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…

A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…

In this paper, we provide a graphic formulation of non-isothermal reaction systems and show that a non-isothermal detailed balanced network system converges (locally) asymptotically to the unique equilibrium within the invariant manifold…

Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…

Reduced fluid models including electron inertia and ion finite Larmor radius corrections are derived asymptotically, both from fluid basic equations and from a gyrofluid model. They apply to collisionless plasmas with small ion-to-electron…