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At least 523 records · Page 29

Nucleon off-shell structure and the free neutron valence structure from A=3 inclusive electron scattering measurements

Understanding the differences between the distribution of quarks bound in protons and neutrons is key for constraining the mechanisms of SU(6) spin-flavor symmetry breaking in Quantum Chromodynamics (QCD). While vast amounts of proton structure measurements were done, data on the structure of the neutron is much more spars as experiments typically extract the structure of neutrons from measurements of light atomic nuclei using model-dependent corrections for nuclear effects. Recently the MARATHON collaboration performed such an extraction by measuring inclusive deep-inelastic electron-scattering on helium-3 and tritium mirror nuclei where nuclear effects are expected to be similar and thus be suppressed in the helium-3 to tritium ratio. Here we evaluate the model dependence of this extraction by examining a wide range of models including the effect of using instant-form and light-cone nuclear wave functions and several different parameterizations of nucleon modification effects, including those with and without isospin dependence. We find that, while the data cannot differentiate among the different models of nuclear structure and nucleon modification, they consistently prefer a neutron-to-proton structure function ratio of at $x_B \rightarrow 1$ of $\sim 0.4$ with a typical uncertainty ($1\sigma$) of $\sim0.05$ and $\sim0.10$ for isospin-independent and isospin-dependent modification models, respectively. While strongly favoring SU(6) symmetry breaking models based on perturbative QCD and the Schwinger-Dyson equation calculation, the MARATHON data do not completely rule out the scalar di-quark models if an isospin-dependent modification exist.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

IDAES-PSE 2.6.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.6.0 Release Highlights Upcoming Changes IDAES will be switching to the new Pyomo solver interface in the next release. Whilst this will hopefully be a smooth transition for most users, there are a few important changes to be aware of. The new solver interface uses a different version of the IPOPT writer (“ipopt_v2”) and thus any custom configuration options you might have set for IPOPT will not carry over and will need to be reset. By default, the new Pyomo linear presolver will be activated with ipopt_v2. Whilst are working to identify any bugs in the presolver, it is possible that some edge cases will remain. IDAES will begin deploying a new set of scaling tools and APIs over the next few releases that make use of the new solver writers. The old scaling tools and APIs will remain for backward compatibility but will begin to be deprecated. New Models, Tools and Features New Intersphinx extension automatically linking Jupyter notebook examples to project documentation New end-to-end diagnostics example demonstrated on a real problem New complementarity formulation for VLE with cubic equations of state, backward compatibility for old formulation New solver interface with presolve (ipopt_v2) in support of upcoming changes to the initialization and APIs methods, with default set to ipopt to maintain backwards compatibility; this will deprecate once all examples have been updated New forecaster and parameterized bidder methods within grid integration library Updated surrogates API and examples to support Keras 3, with backwards compatibility for older formats such as TensorFlow SavedModel (TFSM) Updated costing base dictionary to include the 2023 cost year index value Updated ProcessBlock to include information on the constructing block class Updated Flowsheet Visualizer to allow visualize() method to return value and functions Bug Fixes Fixed bug in the Modular Property Framework that would cause errors when trying to use phase-based material balances with phase equilibria. Fixed bug in Modular Properties Framework that caused errors when initializing models with non-vapor-liquid phase equilibria. Fixed typos flagged by June update to crate-ci/typos and removed DMF-related exceptions Minor corrections of units of measurement handling in power plant waste/transport costing expressions, control volume material holdup expressions, and BTX property package parameters Fixed throwing >7500 numpy deprecation warnings by replacing scalar value assignment with element extraction and item iteration calls Testing and Robustness Migrated slow tests (>10s) to integration, impacting test coverage but also yielding a nearly 30% decrease in local test runtime Pinned pint to avoid issues with older supported Python versions Pinned codecov versions to avoid tokenless upload behavior with latest version Bumped extensions to version 3.4.2 to allow pointing to non-standard install location Deprecations and Removals Python 3.8 is no longer supported. The supported Python versions are 3.9 through 3.12 The Data Management Framework (DMF) is no longer supported. Importing idaes.core.dmf will cause a deprecation warning to be displayed until the next release The SOFC Keras surrogates have been removed. The current version of the SOFC surrogate model in the examples repository is a PySMO Kriging model.

AS↗

Production of neutron-rich heavy nuclei in deep-inelastic 208 Pb + 208 Pb collisions within the stochastic mean-field theory

In deep-inelastic collisions of heavy nuclei, reaction products with a wide range of mass and charge are produced. Such collisions been considered as a possible way to produce superheavy nuclei, as an alternative to fusion reactions. To provide reliable theoretical predictions, it is desired to develop microscopic approaches that correctly and accurately describe nucleon transfer processes in dissipative collisions of heavy nuclei. The purpose of the present work is (1) to investigate the mechanism of nucleon transfers in dissipative collisions of two heavy nuclei, and (2) to explore possible pathways to produce neutron-rich heavy nuclei, through detailed theoretical analyses of fluctuations and correlations in nucleon transfers in 208 Pb + 208 Pb reactions. Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are performed for the collisions of 208 Pb + 208 Pb at 𝐸 c.m. = 832, 936, and 1040 MeV, using the Skyrme SLy4d energy density functional. To calculate fluctuations and correlations in nucleon transfers, we employ the stochastic mean-field (SMF) theory, and the results are compared with another theoretical framework currently available, the time-dependent random phase approximation (TDRPA). Primary and secondary production cross sections are calculated with the SMF theory combined with a statistical model, GEMINI ++ . Using information of nucleon flow across a neck of colliding nuclei in TDHF calculations, we solve quantal diffusion equations for fluctuations and correlations in nucleon transfers based on the SMF theory. From the SMF calculations, we obtain the time evolution of diffusion coefficients as well as fluctuations and correlations in nucleon transfers for a range of initial orbital angular momenta. We compare the results of the SMF calculations with those of TDRPA, showing that TDRPA tends to predict substantially larger fluctuations and correlations in strongly damped collisions of heavy nuclei, which exhibit complex initial angular momentum dependence, while the SMF results provide almost constant (stable) values. Using the obtained fluctuations and correlations, we calculate primary and secondary production cross sections for the 208 Pb + 208 Pb collisions. From the results, we find that both lighter and heavier reaction products as compared to 208 Pb are produced for a wide region in the 𝑁−𝑍 plane as primary products, thanks to the quantal diffusion mechanism in the dissipative collisions. However, we show that cross sections for production of heavy nuclei with 𝑍 ≳ 90 or 𝑁 ≳ 135 are washed out due to secondary particle evaporation and/or fission processes. On the other hand, we find that there remain sizable cross sections for production of neutron-rich nuclei along 𝑁 = 126 with 𝑍< 82, even after secondary disintegration processes. We demonstrate that the secondary production cross sections depend weakly on incident energies, but lower (higher) energy is slightly preferred for production of nuclei with smaller (larger) atomic numbers as compared to 𝑍 = 82. Here, based on the microscopic SMF calculations, it has been shown that deep-inelastic collisions of heavy nuclei, such as 208 Pb + 208 Pb examined in this study, can be a promising means to produce neutron-rich heavy nuclei along 𝑁=126. Discrepancies between the SMF and TDRPA approaches are left unsolved for future investigations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Effects of non-thermal termolecular reactions on detonation development in hydrogen (H 2 )/methane (CH 4 ) - air mixtures

The binary fuel blend of H 2 /CH 4 is one of the most promising hydrogen-enriched hydrocarbon fuels in spark-ignition (SI) engines. Yet, the undesirable phenomenon of super-knock, which can severely and in-stantaneously damage an SI engine, limits its widespread adoption. Moreover, there is still a lack of con-sensus on the precise mechanism by which this phenomenon occurs i.e. via flame acceleration or spon-taneous ignition, despite numerous previous investigations. At the same time, recent studies [M. P. Burke, S. J. Klippenstein, Nat. Chem. 9 (2017) 1078 -1082, Y. Tao, A. W. Jasper, Y. Georgievskii, S. J. Klippenstein, R. Sivaramakrishnan, Proc. Combust. Inst. 38 (2021) 515-522] have demonstrated a high probability of occurrence of non-thermal reactions in premixed flames of such H 2 /CH 4 fuel blends with air due to the presence of non-trivial amounts of highly reactive radicals including H, O and OH apart from O 2 . The present study focuses on the evolution of an initial deflagration front to a detonation wave in H 2 /CH 4 - air mixtures under SI engine relevant conditions through fully resolved, constant volume 1D simulations with and without non-thermal reactivity. Non-thermal reactions were included in the macroscopic kinetics model as chemically termolecular reactions facilitated by the H + CH 3 and H + OH radical-radical recombination and the H + O 2 radical-molecule association reactions. Further, the nonthermal reactions result in a corresponding decrease in the reaction fluxes of the incipient recombination/association reactions. Therefore, an additional set of simulations were performed by applying corrections to the respective incipient recombination/association rate constants using the methodology demonstrated by Tao et al. [Y. Tao, A. W. Jasper, Y. Georgievskii, S. J. Klippenstein, R. Sivaramakrishnan, Proc. Combust. Inst. 38 (2021) 515-522]. Compared to the baseline case, the onset of spontaneous ignition in the end-gas region was observed to be delayed in the presence of non-thermal termolecular reactions. Concurrently, the developing detonation was observed to be significantly stronger. In contrast, applying corrections to the recombi-nation/association rate constants resulted in a completely different behavior. Specifically, detonation was observed to occur due to self acceleration of the primary flame in the absence of spontaneous ignition in the end-gas region. Sensitivity analysis was performed to quantify the effects of non-thermal reactions on the duration of heat release rate and thereby the mechanism of detonation formation. In addition, chemical explosive mode analysis (CEMA) was performed to identify the dominant species/reactions re-sponsible for the observed results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparison of momentum transport models for numerical relativity

The main problems of nonvacuum numerical relativity, compact binary mergers and stellar collapse, involve hydromagnetic instabilities and turbulent flows, so that kinetic energy at small scales leads to mean effects at large scale that drive the secular evolution. Notable among these effects is momentum transport. We investigate two models of this transport effect, a relativistic Navier-Stokes system and a turbulent mean stress model, that are similar to all of the prescriptions that have been attempted to date for treating subgrid effects on binary neutron star mergers and their aftermath. Our investigation involves both stability analysis and numerical experimentation on star and disk systems. We also begin the investigation of the effects of particle and heat transport on postmerger simulations. Here, we find that correct handling of turbulent heating is crucial for avoiding unphysical instabilities. Given such appropriate handling, the evolution of a differentially rotating star and the accretion rate of a disk are reassuringly insensitive to the choice of prescription. However, disk outflows can be sensitive to the choice of method, even for the same effective viscous strength. We also consider the effects of eddy diffusion in the evolution of an accretion disk and show that it can interestingly affect the composition of outflows.

79 ASTRONOMY AND ASTROPHYSICS↗

Towards a Verifiable Domain-Specific Language for Hardware-Accelerated Stencils

Defining a domain-specific language (DSL) that supports vector-calculus abstractions eases the porting of partial differential equation (PDE) solvers to specialized architectures. Sufficiently high-level abstractions empower users to express universal laws with sufficient generality that the laws must always hold true within their domain of validity. A broad class of PDE solvers employs stencil-based algorithms, the target domain of Berkeley Lab's stencil accelerator chip co-design project. First released as open-source in January 2026, the Formal software framework lays a foundation for defining an embedded DSL based on composable operators that implement mimetic numerical methods -- stencil algorithms that guarantee satisfaction of discrete versions of important vector calculus theorems. The Formal DSL will be the frontend to a new class of stencil-PDE accelerators developed jointly by LBNL, UHCL, and UC Berkeley through the DOE Competitive Portfolios for Computer Science Project. This offers the potential of an order of magnitude acceleration for this important category of computational methods to serve the DOE mission. Future work on the Formal DSL will facilitate software verification via type-safe templates that enable problem-specific correctness proofs relying upon generic function theory and carefully crafted unit tests.

Rouson, Damian↗

Heat rectification through single and coupled quantum dots

We study heat rectification through quantum dots in the Coulomb blockade regime using a master equation approach. We consider both cases of two-terminal and four-terminal devices. In the two-terminal configuration, we analyze the case of a single quantum dot with either a doubly-degenerate level or two non-degenerate levels. In the sequential tunneling regime we analyze the behaviour of heat currents and rectification as functions of the position of the energy levels and of the temperature bias. In particular, we derive an upper bound for rectification in the closed-circuit setup with the doubly-degenerate level. We also prove the absence of a bound for the case of two non-degenerate levels and identify the ideal system parameters to achieve nearly perfect rectification. The second part of the paper deals with the effect of second-order cotunneling contributions, including both elastic and inelastic processes. In all cases we find that there exists ranges of values of parameters (such as the levels' position) where rectification is enhanced by cotunneling. In particular, in the doubly-degenerate level case we find that cotunneling corrections can enhance rectification when they reduce the magnitude of the heat currents. For the four-terminal configuration, we analyze the non-local situation of two Coulomb-coupled quantum dots, each connected to two terminals: the temperature bias is applied to the two terminals connected to one quantum dot, while the heat currents of interest are the ones flowing in the other quantum dot. Remarkably, in this situation we find that non-local rectification can be perfect as a consequence of the fact that the heat currents vanish for properly tuned parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Hydro-Code Implementation and Testing of a Kinetic Phase Transition Framework

In this report we describe the Kinetic Phase Transition (KPT) framework that has been worked out over the last 10 years (from around 2014) and the implementation of it into three different codes, the one-dimensional hydro- LASLO and the three-dimensional magneto-hydro- ALEGRA, Sandia codes, via subroutines in the LAMBDA Equations of State and constitutive models package, and Flag, an arbitrary Lagrangian-Eulerian multiphysics code developed within the Lagrangian Applications project (LAP) at LANL. We discuss the introduction of phase mass (and/or volume) fractions that are needed in a code for it to be ‘phase aware’, that is, not only the thermodynamic state is known in each point but also the mixture of the materials’ phases in that point. Further we point to the need of a full Equations of State for each phase in a material to achieve phase awareness and we review the equilibrium phase model, where a phase mixture is at its lowest Gibbs free energy state, to make this point clear. Contrasting the kinetic phase transition to this equilibrium model seamlessly introduce us to the KPT framework that is subsequently thoroughly discussed. While the determination of the total state and the states and mass fractions of phases in each point is a problem that can borrow many of its numerical details from Eulerian codes and mixture of materials (not phases), the update of mass fractions with time in a KPT framework needs a new set of considerations. General for any update model is that we need to prevent mass fractions from becoming unphysical (negative or their sum to be larger than one). We have solved this problem by implementing a subdivision of the hydro time step that prevents the phase from being fully present to not present at all in one subdivided time step by limiting the size of the subdivided time step. This scheme also corrects numerical problems from abrupt changes in parameter values, the so called Gibbs phenomena, that gives rise to slushing between phases in the KPT framework. Interspersed throughout the report are discussions on different thermodynamics considerations. EOS validity windows, limitations on the EOS phase space, are needed for the KPT framework and are discussed separately and exemplified. The KPT framework described in this report has been verified by code comparison, but validation is still an active area of research. There is room for improvement in the update model, both in the model for determination of rates and in how to prevent the mass fractions from becoming unphysical. In addition, the parameters in the KPT update model and the placement of the phase boundary in the EOS phase space, and interactions with other constitutive models, are closely related and interfering with each other. One possible way forward is to simultaneously develop KPT parameters, EOS, and constitutive models for each material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Resolution of a discrepancy in the γ-ray emission probability from the β decay of 137 Ce g

We have deduced the emission probability of the 447-keV γ ray from the ε + β + decay of Ce g 137 (9.0 h) relative to that of the 254-keV γ ray from the Ce m 137 (34.4 h) decay in transient equilibrium. The time-dependent factor in transient equilibrium was applied following the Bateman equation for a radioactive decay chain. The isotope was produced via the La 139 ( p , 3 n ) Ce m , g 137 reaction by bombarding nat La with a proton beam from the 88-in. cyclotron at Lawrence Berkeley National Laboratory. γ -ray intensities were measured using an HPGe detector. The emission probability for the 447-keV γ ray deduced in this work is 1.21(3) (that is 1.21 ± 0.03) per hundred parent decays, which differs significantly from an earlier published value of 2.24(10). We identify the source of this discrepancy to be an incorrect use of the time-dependent factor. Additionally, we have deduced the emission probability of the 504-keV γ ray from the decay of Y g 85 (2.68 h) relative to that of the 232-keV γ ray from the Sr m 85 (1.127 h) decay in transient equilibrium. The isotope was produced via the Sr 86 ( p , 2 n ) Y g 85 reaction by bombarding SrCO 3 86 with a proton beam at the same facility. Overall, the study confirms the assumption of the time-dependent correction for recommending the emission probability of the 504-keV γ ray in the literature. Our work highlights the importance of explicit description by authors of any time-dependent correction they have made when reporting γ -ray intensities for nuclides in transient equilibrium. The need and significance of accurate and precise decay data of Ce g 137 and Y g 85 in basic science and medicine is briefly outlined.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Unstructured mesh-based multi-physics reactor transient simulation with iMC code

In this study, we present a time-dependent Monte Carlo simulation result about a complex fuel-loaded light water reactor system with thermal-hydraulic feedback using the KAIST iMC code. The intra-pin temperature distribution is calculated based on Monte Carlo-tallied detailed power distribution and the finite element heat transfer method. The temperature effect of fuel, absorber, and coolant are adequately reflected into the dynamic response by the on-the-fly Doppler broadened cross-section correction. For the time-dependent Monte Carlo transport simulation, the predictor-corrector quasi-static Monte Carlo method is used for this study. We tested the coupled analysis framework with a 17-by-17 fuel assembly loaded with the centrally-shielded burnable absorber (CSBA) fuel element. The temperature feedback effect on the material cross-section and the moderator density incurred negative reactivity in response to the external positive reactivity insertion, showing the inherent stability of the reactor system. The pin-wise power and temperature change during the system transient are presented and discussed. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Two-way coupled particle-turbulence interaction: Effect of numerics and resolution on fluid and particle statistics

Euler-Lagrange point-particle simulation has emerged as a premier methodology for studying dispersed particle-laden flows. This method's popularity stems from its ability to resolve fine-scale fluid structures while also tracking individual particles at reduced cost using an appropriate particle acceleration model. However, the point-particle model has known convergence issues in that refinement of the fluid grid can lead to changes in the predicted statistics. The reasons for non-convergence are twofold: the point-particle two-way coupling force in the Navier-Stokes equations requires a numerical regularization and, without careful implementation, yields a singular force on the fluid with grid refinement. The second factor that yields grid-dependent statistics is that the point-particle force model in general depends on the undisturbed fluid velocity. When the undisturbed fluid velocity is not robustly modeled in a grid-insensitive way, the calculated force for both particles and fluid will be grid-dependent, contaminating their respective statistics. While the first issue regarding regularizing the point-particle source term has received attention in the literature, the consequences of robustly modeling the undisturbed velocity in the context of grid refinement of turbulence has received little attention. Here, we consider decaying homogeneous isotropic turbulence laden with particles at different Stokes numbers. For a given Stokes number, we systematically refine the grid and demonstrate that explicitly modeling the undisturbed fluid velocity yields relative grid insensitivity for the energy of the particle and fluid phases, as well as acceleration of the particles. We also demonstrate that an appropriately defined dissipation rate is also grid-insensitive when an undisturbed fluid velocity correction is used. In contrast, when the undisturbed fluid velocity is modeled using the conventional approach of interpolating the local fluid velocity to the particle location, we show this procedure yields divergent statistics with grid refinement. In particular, we show that higher-order interpolation of the fluid velocity in two-way coupled problems is worse than lower-order interpolation, in the absence of a correction procedure to estimate the undisturbed fluid velocity. We also examine velocity derivative statistics of the fluid phase and demonstrate that these statistics are not in general convergent even when the undisturbed fluid velocity is explicitly modeled. Collectively, the observations in this paper are used to present a philosophy on the types of questions which are answerable with point-particle methods.

42 ENGINEERING↗

A new moment-based general-relativistic neutrino-radiation transport code: Methods and first applications to neutron star mergers

ABSTRACT We present a new moment-based energy-integrated neutrino transport code for neutron star merger simulations in general relativity. In the merger context, ours is the first code to include Doppler effects at all orders in υ/c, retaining all non-linear neutrino–matter coupling terms. The code is validated with a stringent series of tests. We show that the inclusion of full neutrino–matter coupling terms is necessary to correctly capture the trapping of neutrinos in relativistically moving media, such as in differentially rotating merger remnants. We perform preliminary simulations proving the robustness of the scheme in simulating ab-initio mergers to black hole collapse and long-term neutron star remnants up to ${\sim }70\,$ ms. The latter is the longest dynamical space-time, 3D, general relativistic simulations with full neutrino transport to date. We compare results obtained at different resolutions and using two different closures for the moment scheme. We do not find evidences of significant out-of-thermodynamic equilibrium effects, such as bulk viscosity, on the post-merger dynamics or gravitational wave emission. Neutrino luminosities and average energies are in good agreement with theory expectations and previous simulations by other groups using similar schemes. We compare dynamical and early wind ejecta properties obtained with M1 and with our older neutrino treatment. We find that the M1 results have systematically larger proton fractions. However, the differences in the nucleosynthesis yields are modest. This work sets the basis for future detailed studies spanning a wider set of neutrino reactions, binaries, and equations of state.

79 ASTRONOMY AND ASTROPHYSICS↗

Semiclassical Trans-Series from the Perturbative Hopf-Algebraic Dyson-Schwinger Equations: $\phi$ 3 QFT in 6 Dimensions

We analyze the asymptotically free massless scalar $\phi$ 3 quantum field theory in 6 dimensions, using resurgent asymptotic analysis to find the trans-series solutions which yield the non-perturbative completion of the divergent perturbative solutions to the Kreimer–Connes Hopf-algebraic Dyson–Schwinger equations for the anomalous dimension. This scalar conformal field theory is asymptotically free and has a real Lipatov instanton. In the Hopf-algebraic approach we find a trans-series having an intricate Borel singularity structure, with three distinct but resonant non-perturbative terms, each repeated in an infinite series. These expansions are in terms of the renormalized coupling. The resonant structure leads to powers of logarithmic terms at higher levels of the trans-series, analogous to logarithmic terms arising from interactions between instantons and anti-instantons, but arising from a purely perturbative formalism rather than from a semi-classical analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

When and why PINNs fail to train: A neural tangent kernel perspective

Physics-informed neural networks (PINNs) have lately received great attention thanks to their flexibility in tackling a wide range of forward and inverse problems involving partial differential equations. However, despite their noticeable empirical success, little is known about how such constrained neural networks behave during their training via gradient descent. More importantly, even less is known about why such models sometimes fail to train at all. Here in this work, we aim to investigate these questions through the lens of the Neural Tangent Kernel (NTK); a kernel that captures the behavior of fully-connected neural networks in the infinite width limit during training via gradient descent. Specifically, we derive the NTK of PINNs and prove that, under appropriate conditions, it converges to a deterministic kernel that stays constant during training in the infinite-width limit. This allows us to analyze the training dynamics of PINNs through the lens of their limiting NTK and find a remarkable discrepancy in the convergence rate of the different loss components contributing to the total training error. To address this fundamental pathology, we propose a novel gradient descent algorithm that utilizes the eigenvalues of the NTK to adaptively calibrate the convergence rate of the total training error. Finally, we perform a series of numerical experiments to verify the correctness of our theory and the practical effectiveness of the proposed algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Non-local model for surface tension in fluid-fluid simulations

We propose a non-local model for surface tension obtained in the form of an integral of a molecular-force-like function with support 3.5e added to the Navier-Stokes momentum conservation equation. We demonstrate analytically and numerically that with the non-local model interfaces with a radius of curvature larger than the support length behave macroscopically and microscopically, otherwise. For static droplets, the pressure difference Pe,in - Pe,out satisfies the Young-Laplace law for droplet radius greater than 3.5e and other- wise deviates from the Young-Laplace law. The latter indicates that the surface tension in the proposed model decreases with decreasing radius of curvature, which agrees with molecular dynamics and experimental studies of nanodroplets. Using the non-local model we perform numerical simulations of droplets under dynamic conditions, including a rising droplet, a droplet in shear flow, and two colliding droplets in shear flow, and compare results with a standard Navier-Stokes model subject to the Young-Laplace boundary condition at the fluid-fluid interface implemented via the Conservative Level Set (CLS) method. We find good agreement with existing numerical methods and analytical results for a rising macroscopic droplet and a droplet in a shear flow. For colliding droplets in shear flow, the non- local model converges (with respect to the grid size) to the correct behavior, including sliding, coalescence, and merging and breaking of two droplets depending on the capillary number. In contrast, we find that the results of the CLS model are highly grid-size dependent.

Howard, Amanda A.↗

Computational study of TATB

We have performed a computational study of TATB. The study is composed of two parts, one where we perform static T = 0 K calculations with several different DFT functionals, to investigate structural properties and obtain a cold curve. Even though the functionals used in this study give poor results at ambient pressure, they perform much better at compression, when the dominance of the van der Waals’ forces in the binding is replaced by more normal interactions. In particular AM05 gives good results, mainly because it doesn’t include any “faulty” van der Waals’. Indeed the van der Waals’ corrected functional (PBE+D2) results shows the worst performance on structural properties. For the cold curve the PBE+D2 functional gives the best results compared to experiments (room temperature) but since the structural properties were bad with this functional we cannot for sure say that this is in any way a validation. It is shown that scaling the AM05 results with a common factor reproduces the experimental data. We leave the question on why to a follow up study but speculate that maybe the experiment and our calculations do not represent the same system set-up. From the structural properties we identify a site in the TATB lattice that contains a high concentration of oxygen and hydrogen. The consequences of this finding, if any, are left to a future project. In the second part of the study we perform extensive high-quality DFT-MD (molecular dynamics with DFT forces) calculations to obtain points on the Hugoniot. This part of the study did not get finished within this project and a more extensive summary of this part will be given in a follow up report at a future date. However, we show that obtaining calculated data is essential for equations of state development since the existing experimental Hugoniot data barely deviates from room temperature isotherm data and thus give no information of the high temperature dependency of materials properties. Our conclusion so far in the project is that being able to calculate materials properties is essential for high explosives since experiments are unable to give information in the high temperature part of phase space. While blind use of DFT cannot (yet) give unambiguous answers, we can still explore qualitatively and use such information to guide us in EOS development. However, the main conclusion is that we need better functionals in DFT to easily extract needed properties from calculations.

36 MATERIALS SCIENCE↗

Bayesian sparse learning with preconditioned stochastic gradient MCMC and its applications

Deep neural networks have been successfully employed in an extensive variety of research areas, including solving partial differential equations. Despite its significant success, there are some challenges in effectively training DNN, such as avoiding overfitting in over-parameterized DNNs and accelerating the optimization in DNNs with pathological curvature. Here, we propose a Bayesian type sparse deep learning algorithm. The algorithm utilizes a set of spike-and-slab priors for the parameters in the deep neural network. The hierarchical Bayesian mixture will be trained using an adaptive empirical method. That is, one will alternatively sample from the posterior using preconditioned stochastic gradient Langevin Dynamics (PSGLD), and optimize the latent variables via stochastic approximation. The sparsity of the network is achieved while optimizing the hyperparameters with adaptive searching and penalizing. A popular SG-MCMC approach is Stochastic gradient Langevin dynamics (SGLD). However, considering the complex geometry in the model parameter space in nonconvex learning, updating parameters using a universal step size in each component as in SGLD may cause slow mixing. To address this issue, we apply a computationally manageable preconditioner in the updating rule, which provides a step-size parameter to adapt to local geometric properties. Moreover, by smoothly optimizing the hyperparameter in the preconditioning matrix, our proposed algorithm ensures a decreasing bias, which is introduced by ignoring the correction term in the preconditioned SGLD. According to the existing theoretical framework, we show that the proposed algorithm can asymptotically converge to the correct distribution with a controllable bias under mild conditions. Numerical tests are performed on both synthetic regression problems and learning solutions of elliptic PDE, which demonstrate the accuracy and efficiency of the present work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Intrinsic correlations among characteristics of neutron-rich matter imposed by the unbound nature of pure neutron matter

The unbound nature of pure neutron matter (PNM) requires intrinsic correlations between the symmetric nuclear matter (SNM) EOS parameters (incompressibility K 0 , skewness J 0 and kurtosis I 0 ) and those (slope L, curvature K sym and skewness J sym ) characterizing the symmetry energy independent of any nuclear many-body theory. We investigate these intrinsic correlations and their applications in better constraining the poorly known high-density behavior of nuclear symmetry energy. Several novel correlations connecting the characteristics of SNM EOS with those of nuclear symmetry energy are found. In particular, at the lowest-order of approximations, the bulk parts of the slope L, curvature K sym and skewness J sym of the symmetry energy are found to be L ≈ K 0 /3, K sym ≈ LJ 0 /2K 0 and J sym ≈ I 0 L/3K 0 , respectively. High-order corrections to these simple relations can be written in terms of the small ratios of high-order EOS parameters. The resulting intrinsic correlations among some of the EOS parameters reproduce very nicely their relations predicted by various microscopic nuclear many-body theories and phenomenological models constrained by available data of terrestrial experiments and astrophysical observations in the literature. Here, the unbound nature of PNM is fundamental and the required intrinsic correlations among the EOS parameters characterizing both the SNM EOS and symmetry energy are universal. These intrinsic correlations provide a novel and model-independent tool not only for consistency checks but also for investigating the poorly known high-density properties of neutron-rich matter by using those with smaller uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗