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Transport of particles in flows is often modeled in a combined Eulerian–Lagrangian framework. The flow is evaluated on an Eulerian grid, while particles are modeled as Lagrangian points whose positions and velocities are evolved in time, resulting in particle trajectories embedded in the time-dependent flow field. The method essentially resolves the flow field in complex geometries in detail but uses a closure model for the particle dynamics aimed at including the essential particle–fluid interactions at the cost of detailed small-scale physics. Rarefaction effects are usually included through the phenomenological Cunningham correction on the drag force experienced by the particles. In this Lagrangian point-particle approach, any explicit reference to the finite size and the shape of the particles, and their local orientation in the flow field, is typically ignored. In this work we aim to address this gap by deriving, from fully-resolved Direct Simulation Monte Carlo (DSMC) studies, heuristic or closure models for the drag force acting on prolate and oblate spheroidal particles with different aspect ratios, and a fixed orientation, in uniform ambient rarefied flows covering the transition regime between the continuum and free-molecular limits. These closure models predict the drag in the transition regime for all considered parameter settings (validated with DSMC data). The continuum limit is enforced a priori and we retrieve the free-molecular limit with reasonable accuracy (based on comparisons with literature data). We also include in the models the capability to predict effects related to basic gas-surface interactions via the tangential momentum accommodation coefficient. We furthermore assess the validity of the proposed closure model for particle dynamics in proximity to solid walls. This investigation extends our previous work, which focused on small aspect ratio spheroids with exclusively diffusive gas-surface interactions [see Livi et al. (2022)]. The derived models are obtained for isothermal, subsonic flows relevant for particle contamination control in semiconductor manufacturing. • DSMC-enhanced drag force closures for particle tracking under rarefied gas conditions. • The drag force on finite-size spheroids in the transition regime of rarefied flows. • Towards algorithms for particle contamination control in semiconductor manufacturing. • Covering the device-to-nanoparticle scale separation in high-tech equipment. [ABSTRACT FROM AUTHOR]

Physics-based numerical models often depend on several parameters to close. Some of them can be expressed using established theoretical or empirical closure formulations. However, some others aggregate complex physical processes and are hence left as tuneable parameters, and can only be calibrated by trial and error. Yet, calibration data are not always available to do so, which prevents these models from being applied to wide ranges of laboratory or river flows. We hence propose a machine learning-based methodology to close any group of unclosed and correlated parameters, applied here to a two-phase/two-layer (2P2L) morphodynamical model. The methodology combines a numerical experiment with a known theoretical solution and machine learning. It is applied to the considered model to close two friction parameters for which generalizable and vastly acknowledged closure formulations lack in the literature. The resulting hybrid model, combining the original 2P2L model and the closure models, is tested against two laboratory dam break test cases. Despite excessive smoothness and underestimation of the concentration in sediment, the hybrid model performed similarly to other models from the literature requiring trial and error calibration and showed high stability and accuracy regarding the estimation of the water-sediment mixture's inertia. HIGHLIGHTS A methodology to close tuneable parameters applicable to many morphodynamical models.; Methodology based on machine learning and self-generated data from a numerical experiment with theoretical solution.; Presentation of a two-phase/two-layer model for unsteady flows highly laden with sediment, used as a proof of concept of the methodology.; New model's performance is similar to evenly complex models requiring trial and error to calibrate tuneable parameters.;

Neural closure models have recently been proposed as a method for efficiently approximating small scales in multiscale systems with neural networks. The choice of loss function and associated training procedure has a large effect on the accuracy and stability of the resulting neural closure model. In this work, we systematically compare three distinct procedures: "derivative fitting", "trajectory fitting" with discretise-then-optimise, and "trajectory fitting" with optimise-then-discretise. Derivative fitting is conceptually the simplest and computationally the most efficient approach and is found to perform reasonably well on one of the test problems (Kuramoto-Sivashinsky) but poorly on the other (Burgers). Trajectory fitting is computationally more expensive but is more robust and is therefore the preferred approach. Of the two trajectory fitting procedures, the discretise-then-optimise approach produces more accurate models than the optimise-then-discretise approach. While the optimise-then-discretise approach can still produce accurate models, care must be taken in choosing the length of the trajectories used for training, in order to train the models on long-term behaviour while still producing reasonably accurate gradients during training. Two existing theorems are interpreted in a novel way that gives insight into the long-term accuracy of a neural closure model based on how accurate it is in the short term. • Analysis of neural closure models with "derivative fitting" and "trajectory fitting". • Trajectory fitting with discretise-then-optimise gives the best results. • Theoretical support is given by two theorems that bound the long-term error. • Two test problems are investigated: Burgers' and Kuramoto-Sivashinsky equations. [ABSTRACT FROM AUTHOR]

Nuclear thermal-hydraulic system analysis codes have been developed to simulate nuclear reactor systems, which solve simplified governing equations by replacing source terms with constitutive relations for simulating entire reactor systems with low computational resources. For half a century, many efforts have been made for wider versatility and higher accuracy of system codes, but various factors can affect the code analysis results, and it was difficult to isolate these factors and interpret them individually. In this study, two system codes, RELAP5 and TRACE, which have many users and are highly reliable, are selected to analyze only the effects of constitutive relations. The influence of constitutive relations is analyzed using in-house platforms that replicate constitute relations of RELAP5 and TRACE equally to exclude factors that may affect analysis results, such as governing equation solvers and user effects. Among the various constitutive relations, the analysis is performed on the wall variables expected to have the most influence on the analysis results. Part 1 paper presents the methodology and wall friction model comparison, while Part 2 paper shows wall heat transfer comparison of the two selected codes.

Nuclear thermal-hydraulic system analysis codes have been developed to comprehensively model nuclear reactor systems to evaluate the safety of a nuclear reactor system. For analyzing complex systems with finite computational resources, system codes usually solve simplified fluid equations for coarsely discretized control volumes with one-dimensional assumptions and replace source terms in the governing equations with constitutive relations. Wall boiling heat transfer models are regarded as essential models in nuclear safety evaluation among many constitutive relations. The wall boiling heat transfer models of two widely used nuclear system codes, RELAP5 and TRACE, are analyzed in this study. It is first described how wall heat transfer models are composed in the two codes. By utilizing the same method described in Part 1 paper, heat fluxes from the two codes are compared under the same thermal-hydraulic conditions. The significant factors for the differences are identified as well as at which conditions the non-negligible difference occurs. Steady-state simulations with both codes are also conducted to confirm how the difference in wall heat transfer models impacts the simulation results.

The Coupled-Eulerian-Lagrangian (CEL) method is an established numerical approach for the simulation of geotechnical boundary value problems involving soil–structure interaction and large deformations. A consequence of this approach is the existence of two overlapping numerical meshes, one Lagrangian and one Eulerian. The structure is usually modeled by the Lagrangian part while the soil is represented by the Eulerian part. The material within the Eulerian part of the mesh overlap may be considered a kind of 'virtual' or 'ghost' material, as it only exists due to the numerical approach and has no counterpart in reality. Up to now it has never been evaluated how much this ghost material influences the simulation results. In this study, two geotechnical applications of CEL are analyzed which contain ghost material in a zone of soil–structure-interaction. Each example implements several model variants by applying different material combinations and contact formulations. Additional simulations with a pure Arbitrary-Lagrangian-Eulerian (ALE) approach, in which no ghost material exists, are presented to give further insights. [ABSTRACT FROM AUTHOR]

In porous burners, the flame thickness can be smaller than the pore size, resulting in sharp and locally-anchored flame fronts. The presence of such steep gradients at the pore level is a major hurdle for the derivation of volume-averaged models, particularly for the highly non-linear reaction rates. With the intent to address the difficulties associated with volume-averaging for porous media combustion, this work makes use of 3D Pore-Level Direct Numerical Simulations including conjugate heat transfer and complex chemistry in burners of finite length. These detailed 3D simulations are compared to their 1D volume-averaged counterpart, with effective properties estimated directly on the computational domains and of identical thermo-chemical scheme. Discrepancies in terms of burning rate, profiles, and a priori analysis on the reaction rates are discussed. Various pore sizes and geometries are considered. At the pore level, it is shown that preheating, wrinkling and wall quenching are the three main factors driving the global burning rate. Importantly, hydrodynamic dispersion is shown to have an indirect role on combustion processes. From the observations of combustion at pore scale, a new closure for reaction rates based on a flamelet assumption is proposed. It accounts for flame wrinkling and eliminates the unwanted effect of hydrodynamic dispersion on burning rate. [ABSTRACT FROM AUTHOR]

In this paper, we develop data-driven closure/correction terms to increase the pressure and velocity accuracy of reduced order models (ROMs) for fluid flows. Specifically, we propose the first pressure-based data-driven variational multiscale ROM, in which we use the available data to construct closure/correction terms for both the momentum equation and the continuity equation. Our numerical investigation of the two-dimensional flow past a circular cylinder at R e = 50 , 000 in the marginally-resolved regime shows that the novel pressure data-driven variational multiscale ROM yields significantly more accurate velocity and pressure approximations than the standard ROM and, more importantly, than the original data-driven variational multiscale ROM (i.e., without pressure components). In particular, our numerical results show that adding the closure/correction term in the momentum equation significantly improves both the velocity and the pressure approximations, whereas adding the closure/correction term in the continuity equation improves only the pressure approximation. • Proposed new data-driven reduced order models for turbulent flows. • Put forth novel data-driven correction/closure terms to increase the ROM accuracy. • Developed novel pressure correction terms for the pressure Poisson reduced order formulation. [ABSTRACT FROM AUTHOR]

We develop new interface-unaware sub-scale dynamics (IU-SSD) multimaterial cell closure models for the Lagrangian stage of cell-centered arbitrary Lagrangian-Eulerian method. The IU-SSD closure models do not require information about the interface in the multimaterial cell and consist of two stages. The first stage makes use of a constant volume fraction model, wherein the main ingredient is the construction of a nodal Riemann solver that is capable of handling multimaterial cells. This model provides the numerical flux at cell face and introduces the mechanism of velocity relaxation. The sub-scale interactions of the materials in a multimaterial cell are taken into account by incorporating the pressure relaxation model in the second stage. Two types of pressure relaxation models are designed utilizing the linear relation between viscous pressure and volume strain rate. The pressure relaxation models are implemented via a multi-step time marching procedure such that they satisfy the physically justified constraints: positivity of volume, positivity of internal energy and smooth relaxation of pressure. The performances of new IU-SSD models are demonstrated via a series of numerical tests involving both Lagrangian and arbitrary Lagrangian-Eulerian hydrodynamics calculations. • Second-order extension of the constant volume fraction model is made. • Two types of pressure relaxation models are constructed. • Plenty of numerical tests for validation are carried out. [ABSTRACT FROM AUTHOR]

• A fast, spectrally accurate algorithm for computing the Bingham closure. • Chebyshev interpolation provides a controllable error/efficiency tradeoff. • The algorithm enables large-scale continuum simulations of apolar particle suspensions. Continuum kinetic theories provide an important tool for the analysis and simulation of particle suspensions. When those particles are anisotropic, the addition of a particle orientation vector to the kinetic description yields a 2 d − 1 dimensional theory which becomes intractable to simulate, especially in three dimensions or near states where the particles are highly aligned. Coarse-grained theories that track only moments of the particle distribution functions provide a more efficient simulation framework, but require closure assumptions. For the particular case where the particles are apolar, the Bingham closure has been found to agree well with the underlying kinetic theory; yet the closure is non-trivial to compute, requiring the solution of an often nearly-singular nonlinear equation at every spatial discretization point at every timestep. In this paper, we present a robust, accurate, and efficient numerical scheme for evaluating the Bingham closure, with a controllable error/efficiency tradeoff. To demonstrate the utility of the method, we carry out high-resolution simulations of a coarse-grained continuum model for a suspension of active particles in parameter regimes inaccessible to kinetic theories. Analysis of these simulations reveals that inaccurately computing the closure can act to effectively limit spatial resolution in the coarse-grained fields. Pushing these simulations to the high spatial resolutions enabled by our method reveals a coupling between vorticity and topological defects in the suspension director field, as well as signatures of energy transfer between scales in this active fluid model. [ABSTRACT FROM AUTHOR]