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At least 37 records · Page 2

An implicit particle code with exact energy and charge conservation for electromagnetic studies of dense plasmas

A collisional particle code based on implicit energy- and charge-conserving methods is presented. A modified version of the particle-suppressed Jacobian-Free Newton-Krylov method that can enhance the solver efficiency is introduced. Mathematically, it is shown that this new approach can be viewed as a fixed-point iteration method for the particle positions. The model can exactly conserve global energy and local charge and can efficiently use time steps larger than the plasma period. In conclusion, the algorithm's ability to simulate dense plasmas accurately and efficiently is quantified by simulating the dynamic compression of a plasma slab via a magnetic piston in 1D planar geometry.

97 MATHEMATICS AND COMPUTING↗

Golden Ratio Versus Pi as Random Sequence Sources for Monte Carlo Integration

We discuss here the relative merits of these numbers as possible random sequence sources. The quality of these sequences is not judged directly based on the outcome of all known tests for the randomness of a sequence. Instead, it is determined implicitly by the accuracy of the Monte Carlo integration in a statistical sense. Since our main motive of using a random sequence is to solve real world problems, it is more desirable if we compare the quality of the sequences based on their performances for these problems in terms of quality/accuracy of the output. We also compare these sources against those generated by a popular pseudo-random generator, viz., the Matlab rand and the quasi-random generator ha/ton both in terms of error and time complexity. Our study demonstrates that consecutive blocks of digits of each of these numbers produce a good random sequence source. It is observed that randomly chosen blocks of digits do not have any remarkable advantage over consecutive blocks for the accuracy of the Monte Carlo integration. Also, it reveals that pi is a better source of a random sequence than theta when the accuracy of the integration is concerned.

Sen, S. K.↗

Monte Carlo Radiation Transport for Astrophysical Transients Powered by Circumstellar Interaction

In this paper, we introduce SuperLite, an open-source Monte Carlo radiation transport code designed to produce synthetic spectra for astrophysical transient phenomena affected by circumstellar interaction. SuperLite utilizes Monte Carlo methods for semi-implicit, semirelativistic radiation transport in high-velocity shocked outflows, employing multigroup structured opacity calculations. The code enables rapid post-processing of hydrodynamic profiles to generate high-quality spectra that can be compared with observations of transient events, including superluminous supernovae, pulsational pair-instability supernovae, and other peculiar transients. We present the methods employed in SuperLite and compare the code's performance to that of other radiative transport codes, such as SuperNu and CMFGEN. We show that SuperLite has successfully passed standard Monte Carlo radiation transport tests and can reproduce spectra of typical supernovae of Type Ia, Type IIP, and Type IIn.

79 ASTRONOMY AND ASTROPHYSICS↗

Coupling Carbon Oxidation and Surface Recession in Direct-Simulation Monte Carlo Code, SPARTA

Ablative thermal protection system (TPS) materials for spacecraft are composites that are often made out of carbon-based reinforcement and a polymeric matrix. They endure high-temperature oxidation and surface recession when re-entering Earth’s atmosphere. Ablation is the result of many coupled and competing thermal, mechanical, and chemical phenomena, and it is difficult to isolate the role of each on the overall degradation of the TPS. Here we develop an ablation model for material recession coupled explicitly to finite rate carbon oxidation in complex microstructures. In this work, Stochastic PArallel Rarified-gas Time-accurate Analyzer (SPARTA), a direct-simulation Monte Carlo (DSMC) code, is modified to allow oxidation-driven ablation of implicitly defined carbon surfaces. In SPARTA, implicit surfaces are generated from the grid corner point values via a marching cubes algorithm, therefore creating a new set of surface elements every time ablation is performed. The finite-rate oxidation model developed by Gopalan et. al, was adapted to tally surface reactions and other surface data on a per-grid cell basis. The ablation functionality was also adjusted so once the reactions have occurred, the number of reactions leading to CO formation can be converted to corner point reduction values; therefore, carbon removal is directly proportional to surface recession. We also develop robust algorithms which handle the evolution of the flow cells and solid material regions, including split cells (flow cell divided in two by a solid surface). Finally, we demonstrate our implicit chemistry model for 2D and 3D geometries by producing reaction statistics and detailed visualization of oxidation-induced material recession at the microscale.

V Arias↗

A Parallelized Oxidation-Driven Surface Recession Framework in DSMC Code, SPARTA

Spacecrafts rely on ablative thermal protection systems (TPS) made of composites consisting of a carbon-based reinforcement and a polymeric matrix. These materials are designed to withstand high-temperature oxidation and surface recession during re-entry into the Earth's atmosphere. However, ablation occurs due to a complex interplay of thermal, mechanical, and chemical factors, making it challenging to determine the individual impact of each on the TPS's overall degradation. In this study, we have developed an ablation model that can leverage a finite rate carbon oxidation model to predict material recession and surface states more accurately. Stochastic PArallel Rarified-gas Time-accurate Analyzer (SPARTA), a direct-simulation Monte Carlo (DSMC) code, is modified to allow oxidation-driven ablation of implicitly defined carbon surfaces. In SPARTA, implicit surfaces are generated from the grid corner point values via a marching cubes algorithm, therefore creating a new set of surface elements every time ablation is performed. The finite-rate oxidation model developed by Gopalan et. al can perform both gas-surface and pure-surface reactions and is now adapted to tally surface data on a per grid cell basis. The ablation functionality was also adjusted so once the reactions have occurred, the number of reactions leading to CO formation can be converted to corner point reduction values; therefore, carbon removal is directly proportional to surface recession. We also briefly discuss some unique challenges associated with parallelizing this dynamic surface state and geometry. Finally, we analyze the performance of this parallelized implicit chemistry model with simple 2D and 3D benchmark cases by producing surface state statistics, area changes over time, and visualization across a range of surface temperatures and processors with and without load-balancing.

DSMC↗

Computational methods for structural load and resistance modeling

An automated capability for computing structural reliability considering uncertainties in both load and resistance variables is presented. The computations are carried out using an automated Advanced Mean Value iteration algorithm (AMV +) with performance functions involving load and resistance variables obtained by both explicit and implicit methods. A complete description of the procedures used is given as well as several illustrative examples, verified by Monte Carlo Analysis. In particular, the computational methods described in the paper are shown to be quite accurate and efficient for a material nonlinear structure considering material damage as a function of several primitive random variables. The results show clearly the effectiveness of the algorithms for computing the reliability of large-scale structural systems with a maximum number of resolutions.

Thacker, B. H.↗

A Coulomb collision algorithm for weighted particle simulations

A binary Coulomb collision algorithm is developed for weighted particle simulations employing Monte Carlo techniques. Charged particles within a given spatial grid cell are pair-wise scattered, explicitly conserving momentum and implicitly conserving energy. A similar algorithm developed by Takizuka and Abe (1977) conserves momentum and energy provided the particles are unweighted (each particle representing equal fractions of the total particle density). If applied as is to simulations incorporating weighted particles, the plasma temperatures equilibrate to an incorrect temperature, as compared to theory. Using the appropriate pairing statistics, a Coulomb collision algorithm is developed for weighted particles. The algorithm conserves energy and momentum and produces the appropriate relaxation time scales as compared to theoretical predictions. Such an algorithm is necessary for future work studying self-consistent multi-species kinetic transport.

Miller, Ronald H.↗

Effect of slip on vortex shedding from a circular cylinder in a gas flow

Most studies of vortex shedding from a circular cylinder in a gas flow have explicitly or implicitly assumed that the no-slip condition applies on the cylinder surface. To investigate the effect of slip, vortex shedding is simulated using molecular gas dynamics (the direct simulation Monte Carlo method) and computational fluid dynamics (the incompressible Navier-Stokes equations with a slip boundary condition). A Reynolds number of 100, a Mach number of 0.3, and a corresponding Knudsen number of 0.0048 are examined. For these conditions, compressibility effects are small, and periodic laminar vortex shedding is obtained. Slip on the cylinder is varied using combinations of diffuse and specular molecular reflections with accommodation coefficients from zero (maximum slip) to unity (minimum slip). Although unrealistic, bounce-back molecular reflections are also examined because they approximate the no-slip boundary condition (zero slip). The results from both methods are in reasonable agreement. The shedding frequency increases slightly as the accommodation coefficient is decreased, and shedding ceases at low accommodation coefficients (large slip). The streamwise and transverse forces decrease as the accommodation coefficient is decreased. Based on the good agreement between the two methods, computational fluid dynamics is used to determine the critical accommodation coefficient below which vortex shedding ceases for Reynolds numbers of 60–100 at a Mach number of 0.3. Finally, conditions to observe the effect of slip on vortex shedding appear to be experimentally realizable, although challenging.

42 ENGINEERING↗

Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications

This study introduces recommendations for conducting molecular simulations of vapor adsorption, with an emphasis on enhancing the accuracy, reproducibility, and comparability of results. The first aspect we address is consistency in the implementation of some details of typical molecular models, including tail corrections and cutoff distances, due to their significant influence on generated data. We highlight the importance of explicitly calculating the saturation pressures at relevant temperatures using methods such as Gibbs ensemble Monte Carlo simulations and illustrate some pitfalls in extrapolating saturation pressures using this method. For grand canonical Monte Carlo (GCMC) simulations, the input fugacity is usually calculated using an equation of state, which often requires the critical parameters of the fluid. We show the importance of using critical parameters derived from the simulation with the same model to ensure internal consistency between the simulated explicit adsorbate phase and the implicit bulk phase in GCMC. We show the advantages of presenting isotherms on a relative pressure scale to facilitate easier comparison among models and with experiment. Extending these guidelines to a practical case study, we evaluate the performance of various isoreticular metal–organic frameworks (MOFs) in adsorption cooling applications. This includes examining the advantages of using propane and isobutane as working fluids and identifying MOFs with a superior performance.

36 MATERIALS SCIENCE↗

Improved Modeling of Finite-Rate Turbulent Combustion Processes in Research Combustors

The objective of this thesis is to further develop and test a stochastic model of turbulent combustion in recirculating flows. There is a requirement to increase the accuracy of multi-dimensional combustion predictions. As turbulence affects reaction rates, this interaction must be more accurately evaluated. In this work a more physically correct way of handling the interaction of turbulence on combustion is further developed and tested. As turbulence involves randomness, stochastic modeling is used. Averaged values such as temperature and species concentration are found by integrating the probability density function (pdf) over the range of the scalar. The model in this work does not assume the pdf type, but solves for the evolution of the pdf using the Monte Carlo solution technique. The model is further developed by including a more robust reaction solver, by using accurate thermodynamics and by more accurate transport elements. The stochastic method is used with Semi-Implicit Method for Pressure-Linked Equations. The SIMPLE method is used to solve for velocity, pressure, turbulent kinetic energy and dissipation. The pdf solver solves for temperature and species concentration. Thus, the method is partially familiar to combustor engineers. The method is compared to benchmark experimental data and baseline calculations. The baseline method was tested on isothermal flows, evaporating sprays and combusting sprays. Pdf and baseline predictions were performed for three diffusion flames and one premixed flame. The pdf method predicted lower combustion rates than the baseline method in agreement with the data, except for the premixed flame. The baseline and stochastic predictions bounded the experimental data for the premixed flame. The use of a continuous mixing model or relax to mean mixing model had little effect on the prediction of average temperature. Two grids were used in a hydrogen diffusion flame simulation. Grid density did not effect the predictions except for peak temperature and tangential velocity. The hybrid pdf method did take longer and required more memory, but has a theoretical basis to extend to many reaction steps which cannot be said of current turbulent combustion models.

VanOverbeke, Thomas J.↗

Stagnation-point heat-transfer rate predictions at aeroassist flight conditions

The results are presented for the stagnation-point heat-transfer rates used in the design process of the Aeroassist Flight Experiment (AFE) vehicle over its entire aeropass trajectory. The prediction methods used in this investigation demonstrate the application of computational fluid dynamics (CFD) techniques to a wide range of flight conditions and their usefulness in a design process. The heating rates were computed by a viscous-shock-layer (VSL) code at the lower altitudes and by a Navier-Stokes (N-S) code for the higher altitude cases. For both methods, finite-rate chemically reacting gas was considered, and a temperature-dependent wall-catalysis model was used. The wall temperature for each case was assumed to be radiative equilibrium temperature, based on total heating. The radiative heating was estimated by using a correlation equation. Wall slip was included in the N-S calculation method, and this method implicitly accounts for shock slip. The N-S/VSL combination of projection methods was established by comparison with the published benchmark flow-field code LAURA results at lower altitudes, and the direct simulation Monte Carlo results at higher altitude cases. To obtain the design heating rate over the entire forward face of the vehicle, a boundary-layer method (BLIMP code) that employs reacting chemistry and surface catalysis was used. The ratio of the VSL or N-S method prediction to that obtained from the boundary-layer method code at the stagnation point is used to define an adjustment factor, which accounts for the errors involved in using the boundary-layer method.

Gupta, Roop N.↗

Probabilistic Damage Characterization Using the Computationally-Efficient Bayesian Approach

This work presents a computationally-ecient approach for damage determination that quanti es uncertainty in the provided diagnosis. Given strain sensor data that are polluted with measurement errors, Bayesian inference is used to estimate the location, size, and orientation of damage. This approach uses Bayes' Theorem to combine any prior knowledge an analyst may have about the nature of the damage with information provided implicitly by the strain sensor data to form a posterior probability distribution over possible damage states. The unknown damage parameters are then estimated based on samples drawn numerically from this distribution using a Markov Chain Monte Carlo (MCMC) sampling algorithm. Several modi cations are made to the traditional Bayesian inference approach to provide signi cant computational speedup. First, an ecient surrogate model is constructed using sparse grid interpolation to replace a costly nite element model that must otherwise be evaluated for each sample drawn with MCMC. Next, the standard Bayesian posterior distribution is modi ed using a weighted likelihood formulation, which is shown to improve the convergence of the sampling process. Finally, a robust MCMC algorithm, Delayed Rejection Adaptive Metropolis (DRAM), is adopted to sample the probability distribution more eciently. Numerical examples demonstrate that the proposed framework e ectively provides damage estimates with uncertainty quanti cation and can yield orders of magnitude speedup over standard Bayesian approaches.

Warner, James E.↗

Uncertainty-Informed Volume Visualization using Implicit Neural Representation

The increasing adoption of Deep Neural Networks (DNNs) has led to their application in many challenging scientific visualization tasks. While advanced DNNs offer impressive generalization capabilities, understanding factors such as model prediction quality, robustness, and uncertainty is crucial. These insights can enable domain scientists to make informed decisions about their data. However, DNNs inherently lack ability to estimate prediction uncertainty, necessitating new research to construct robust uncertainty-aware visualization techniques tailored for various visualization tasks. In this work, we propose uncertainty-aware implicit neural representations to model scalar field data sets effectively and comprehensively study the efficacy and benefits of estimated uncertainty information for volume visualization tasks. We evaluate the effectiveness of two principled deep uncertainty estimation techniques: (1) Deep Ensemble and (2) Monte Carlo Dropout (MC-Dropout). These techniques enable uncertainty-informed volume visualization in scalar field data sets. Our extensive exploration across multiple data sets demonstrates that uncertainty-aware models produce informative volume visualization results. Moreover, integrating prediction uncertainty enhances the trustworthiness of our DNN model, making it suitable for robustly analyzing and visualizing real-world scientific volumetric data sets.

Saklani, Shanu↗

Fully Implicit Conjugate Heat Transfer Analysis of the ARC-Class Vacuum Vessel

The coupled simulation of fusion reactor blankets including neutronics, thermal-hydraulics and thermo-mechanics is expected to speed up the design cycle of fusion reactor design concepts. In this work we demonstrate tight implicit coupling of conjugate heat transfer using the open-source Computational Fluid Dynamics software OpenFOAM for thermo-fluid mechanics and Diablo for thermo-solid mechanics. The heat transfer analysis is augmented by volumetric energy deposition from neutronic calculations using the Monte Carlo N-particle code on both solid and fluid parts of the vacuum vessel. An additional heat flux is imposed on the first wall estimated from the design power of the reactor. The tight coupling is realized through the open-source coupling library, preCICE, and tested on the vacuum vessel of the affordable, robust, compact reactor design by Commonwealth Fusion Systems. The features of the coupling and the influence of different coupling parameters such as coupling schemes, acceleration techniques and convergence criterion are discussed. The coupled simulation results are compared to a thermal-hydraulics simulation which includes only the fluid domains (the liquid immersion molten salt blanket and cooling channel) to demonstrate usefulness of a coupled simulation. Further analysis is performed to identify regions of hot spots for subsequent design improvement. This introduces the outline for integrating conjugate electromagnetics and fluid/solid mechanics (e.g., allow for deformation of the cooling channel walls) with our present approach for future analysis.

Sircar, Arpan↗

A deterministic particle method for one-dimensional reaction-diffusion equations

We derive a deterministic particle method for the solution of nonlinear reaction-diffusion equations in one spatial dimension. This deterministic method is an analog of a Monte Carlo method for the solution of these problems that has been previously investigated by the author. The deterministic method leads to the consideration of a system of ordinary differential equations for the positions of suitably defined particles. We then consider the time explicit and implicit methods for this system of ordinary differential equations and we study a Picard and Newton iteration for the solution of the implicit system. Next we solve numerically this system and study the discretization error both analytically and numerically. Numerical computation shows that this deterministic method is automatically adaptive to large gradients in the solution.

Mascagni, Michael↗

Concepts of association between cancer and ionising radiation: accounting for specific biological mechanisms

The probability that an observed cancer was caused by radiation exposure is usually estimated using cancer rates and risk models from radioepidemiological cohorts and is called assigned share (AS). This definition implicitly assumes that an ongoing carcinogenic process is unaffected by the studied radiation exposure. However, there is strong evidence that radiation can also accelerate an existing clonal development towards cancer. In this work, we define different association measures that an observed cancer was newly induced, accelerated, or retarded. The measures were quantified exemplarily by Monte Carlo simulations that track the development of individual cells. Three biologically based two-stage clonal expansion (TSCE) models were applied. In the first model, radiation initiates cancer development, while in the other two, radiation has a promoting effect, i.e. radiation accelerates the clonal expansion of pre-cancerous cells. The parameters of the TSCE models were derived from breast cancer data from the atomic bomb survivors of Hiroshima and Nagasaki. For exposure at age 30, all three models resulted in similar estimates of AS at age 60. For the initiation model, estimates of association were nearly identical to AS. However, for the promotion models, the cancerous clonal development was frequently accelerated towards younger ages, resulting in associations substantially higher than AS. This work shows that the association between a given cancer and exposure in an affected person depends on the underlying biological mechanism and can be substantially larger than the AS derived from classic radioepidemiology.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Data-driven linear time advance operators for the acceleration of plasma physics simulation

In this study, we demonstrate the application of data-driven linear operator construction for time advance with a goal of accelerating plasma physics simulation. We apply dynamic mode decomposition (DMD) to data produced by the nonlinear SOLPS-ITER (Scrape-off Layer Plasma Simulator - International Thermonuclear Experimental Reactor) plasma boundary code suite in order to estimate a series of linear operators and monitor their predictive accuracy via online error analysis. We find that this approach defines when these dynamics can be represented by a sequence of approximate linear operators and is essential for providing consistent projections when compared to an unconstrained application. For linear diffusion and advection–diffusion fluid test problems, we construct and apply operators within explicit and implicit time advance schemes, demonstrating that stability can be robustly guaranteed in each case. We further investigate the use of the linear time advance operators within several integration methods including forward Euler, backward Euler, and the matrix exponential. The application of this method to simulation data from SOLPS-ITER, with varying levels of Markov chain Monte Carlo numerical noise, shows that constrained DMD operators yield a capability to identify, extract, and integrate a (slow) subset of the present timescales. Example applications show that for projected speedup factors of [Formula: see text], and [Formula: see text], a mean relative error of 3%, 5%, and 8% and maximum relative error less than 20% are achievable, which appears acceptable for typical SOLPS-ITER steady-state simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Variance Decomposition of MEDLI2 Reconstructed Heating Using Neural Networks

The Mars Entry, Descent, and Landing Instrumentation (MEDLI2) sensor suite collected data during entry of the Mars 2020 Perseverance rover into Mars’ atmosphere. This suite included a network of MEDLI2 Instrumented Sensor Plugs (MISPs). Each MISP was comprised of a cylinder made of Thermal Protection System (TPS) material with 1-3 embedded thermocouples (TCs), and it was flush mounted into the heatshield or backshell. Data from these in-depth TCs were used to reconstruct the aeroheating environment of the vehicle throughout entry. Surface heating was posed as an inverse problem, with the goal of estimating the surface heating by minimizing an objective function of the difference between MISP temperature measurements during flight and the temperature predictions derived from the Fully Implicit Ablation and Thermal response (FIAT) program. Given an aerothermal environment, FIAT calculates the material response and provides in-depth temperatures throughout the TPS material. To achieve the reverse, an internal tool called FIAT_Opt runs through multiple different environments until the output temperature at the TC depth closely matches the flight data. 95% confidence intervals on the reconstructed surface heating were obtained using Monte Carlo analysis, in which uncertainties in the thermocouple depth and the TPS material properties (e.g., density, thermal conductivity, heat capacity, emissivity) based on flight-lot material testing were included. A variance decomposition method using Sobol indices was employed to assess the sensitivity of the reconstructed peak heating to the TC placement and material property uncertainties. Variance decomposition was found to require tens of thousands of FIAT_Opt runs in order for the Sobol indices to converge. With a single FIAT_Opt run taking on the order of 40 minutes, the required number of computations would take months to complete, even if using multiple CPUs. To mitigate this problem, three machine learning models (ridge regression with cross-validation, random forest regression, and a deep neural network) were trained and tested using the 2000 Monte Carlo runs that were already completed. A subset of 1600 runs were used to train the model (i.e., training set), while the remaining 400 runs were used as the test set. The predictions from the deep neural network (DNN) on the test set showed nearly perfect agreement to the actual values computed with FIAT_Opt (R2 > 0.99). Using the DNN as a surrogate model, the variance decomposition using 50,000 runs was completed within minutes. The resulting Sobol indices showed that the reconstructed peak surface heating was most sensitive to the uncertainties in the thermal conductivity (ST = 0.37) and heat capacity (ST = 0.26). This method can be leveraged to provide requirements for material property measurements needed to improve the accuracy of surface heating prediction and ultimately lead to the reduction of design margins in the future. This presentation will include background on the MEDLI2 suite; the method used for inverse heating estimation; the way that material property uncertainties were accounted for using Monte Carlo analysis; a brief background on variance decomposition; the motivation for using machine learning in this context; how a neural network was trained on the data to enable variance decomposition in a fraction of the time; and the variance decomposition results for one of the MISPs.

Hannah Alpert↗