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DOE OSTI2018

Effect of the QCD equation of state and strange hadronic resonances on multiparticle correlations in heavy ion collisions

The QCD equation of state at zero baryon chemical potential is the only element of the standard dynamical framework to describe heavy ion collisions that can be directly determined from first principles. Continuum extrapolated lattice QCD equations of state have been computed using 2+1 quark flavors (up/down and strange) as well as 2+1+1 flavors to investigate the effect of thermalized charm quarks on QCD thermodynamics. Lattice results have also indicated the presence of new strange resonances that not only contribute to the equation of state of QCD matter but also affect hadronic afterburners used to model the later stages of heavy ion collisions. We investigate how these new developments obtained from first principles calculations affect multiparticle correlations in heavy ion collisions. We compare the commonly used equation of state S95n-v1, which was constructed using what are now considered outdated lattice results and hadron states, to the current state-of-the-art lattice QCD equations of state with 2+1 and 2+1+1 flavors coupled to the most upto-date hadronic resonances and their decays. New hadronic resonances lead to an enhancement in the hadronic spectra at intermediate p T . Using an outdated equation of state can directly affect the extraction of the shear viscosity to entropy density ratio, η/s , of the quark-gluon plasma and results for different flow observables. The effects of the QCD equation of state on multiparticle correlations of identified particles are determined for both AuAu √ sNN = 200 GeV and PbPb √ sNN = 5.02 TeV collisions. New insights into the v 2 {2} to v 3 {2} puzzle in ultracentral collisions are found. Flow observables of heavier particles exhibit more non-linear behavior regardless of the assumptions about the equation of state, which may provide a new way to constrain the temperature dependence of η/s .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Properties of coupled-cluster equations originating in excitation sub-algebras

In this paper we discuss properties of single-reference coupled cluster (CC) equations associated with the existence of nilpotent sub-algebras of excitations that allow one to represent CC equations in a hybrid fashion where the cluster amplitudes associated with these sub-algebras can be obtained by solving corresponding eigenvalue problem. For closed-shell formulations analyzed in this paper, the hybrid representation of CC equations provides a natural way for extending concepts behind actives-spaces and seniority numbers to provide more accurate description of electron correlation effects. Moreover, new representation can be utilized to re-define iterative algorithms used to solve CC equations, especially for though cases defined by the presence of strong static and dynamic correlation effects. We will also explore invariance properties associated with the nilpotent sub-algebras to define a new class of CC approximations referred in this paper to as the nilpotent-flow-based CC methods. We illustrate the performance of these methods on the example of ground- and excited-state calculations for commonly used small benchmark systems.

Kowalski, Karol↗

DOE OSTI2024

Implementing Ordinary Differential Equation Solvers in Rust Programming Language for Modeling Vehicle Powertrain Systems: Preprint

Efficient and accurate ordinary differential equation (ODE) solvers are necessary for powertrain and vehicle dynamics modeling. However, current commercial ODE solvers can be financially prohibitive, leading to a need for accessible, effective, open-source ODE solvers designed for powertrain modeling. Rust is a compiled programming language that has the potential to be used for fast and easy-to-use powertrain models, given its exceptional computational performance, robust package ecosystem, and short time required for modelers to become proficient. However, of the three commonly used (>3,000 downloads) packages in Rust with ODE solver capabilities, only one has more than four numerical methods implemented, and none are designed specifically for modeling physical systems. Therefore, the goal of the Differential Equation System Solver (DESS) was to implement accurate ODE solvers in Rust designed for the component-based problems often seen in powertrain modeling. DESS is a text-based software package that provides a flexible framework for building and solving systems of ODEs. This allows DESS to be included as a dependency for automotive powertrain models that require a variety of solvers and solver configurations. Seven explicit ODE solver methods have been implemented in DESS: Euler’s, Heun’s, midpoint, Ralston’s, classic Runge-Kutta, Bogacki-Shampine, and Cash-Karp. These represent five fixed-step methods and two adaptive-step methods. This paper shows that the solver implementations increase accuracy and computational efficiency compared to Euler's method when modeling a system of three thermal masses in Rust. DESS also includes features designed for modeling component-based physical systems. Users can define relationships between nodes in their system, which the package then translates into a system of equations, leading to simpler and more intuitive code. In the case of a three-thermal-mass system, the user can specify node thermal properties (e.g., thermal capacitance), how nodes are interconnected, and thermal conductance between nodes rather than providing a system of equations. The core contribution from this work is an open-source, text-based Rust package with ODE solvers for automotive powertrain modeling to support cost-free, fast, and accurate simulation.

ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1988

A diagonally inverted LU implicit multigrid scheme for the 3-D Navier-Stokes equations and a two equation model of turbulence

An LU implicit multigrid algorithm is developed to calculate 3-D compressible viscous flows. This scheme solves the full 3-D Reynolds-Averaged Navier-Stokes equation with a two-equation kappa-epsilon model of turbulence. The flow equations are integrated by an efficient, diagonally inverted, LU implicit multigrid scheme while the kappa-epsilon equations are solved, uncoupled from the flow equations, by a block LU implicit algorithm. The flow equations are solved within the framework of the multigrid method using a four-grid level W-cycle, while the kappa-epsilon equations are iterated only on the finest grid. This treatment of the Reynolds-Averaged Navier-Stokes equations proves to be an efficient method for calculating 3-D compressible viscous flows.

Yokota, Jeffrey W.↗

NASA NTRS1989

A diagonally inverted LU implicit multigrid scheme for the 3-D Navier-Stokes equations and a two equation model of turbulence

Yokota, Jeffrey W.↗

NASA NTRS2021

Solving Two-Equation Turbulence Models With a Perspective on Solving Transport Equations

There are three principal objectives of this report. The first objective is to investigate frequently used two-equation models when solving the RANS equations. In this study, we consider the 2006Wilcox and the 2003 Menter Shear Stress Transport (SST) models. Also, a simple change of the Wilcox model is introduced to improve computational predictions for transonic flows. Computations for flows over two different airfoils are examined to compare these turbulence models. Effects on modeling the physics of each flow due to variations in the models, such as using either strainrate or vorticity in the turbulence production term, are considered and discussed. The second objective of this report is to not only explore but also evaluate the performance of the solution algorithm for the mean flow and the transport equations. The RANS and turbulence modeling equations aresolved in a weakly coupled manner with a diagonal implicit Runge-Kutta (DIRK) solution algorithm. Throughout this report, emphasis is given to reducing the residuals to machine zero in all flow calculations, so as to eliminate the error due to numerical integration of the discrete governing equations. The final objective is to provide a perspective on solving transport equations for turbulence modeling. Aspects of solving such stiff systems of equations, as well as various numerical difficulties and possible techniques to overcome them, are considered. Discussion is also provided concerning what is called ’numerical compatibility’, which is an essential requirement when designing a solution algorithm for solving transport equations.

turbulence modeling↗

DOE OSTI2024

A reduced-order model for nonlinear radiative transfer problems based on moment equations and POD-Petrov-Galerkin projection of the normalized Boltzmann transport equation

A data-driven projection-based reduced-order model (ROM) for nonlinear thermal radiative transfer (TRT) problems is presented. The TRT ROM is formulated by (i) a hierarchy of low-order quasidiffusion (aka variable Eddington factor) equations for moments of the radiation intensity and (ii) the normalized Boltzmann transport equation (BTE). The multilevel system of moment equations is derived by projection of the BTE onto a sequence of subspaces which represent elements of the phase space of the problem. Exact closure for the moment equations is provided by the Eddington tensor. A Petrov-Galerkin (PG) projection of the normalized BTE is formulated using a proper orthogonal decomposition (POD) basis representing the normalized radiation intensity over the whole phase space and time. The Eddington tensor linearly depends on the solution of the normalized BTE. By linear superposition of the POD basis functions, a low-rank expansion of the Eddington tensor is constructed with coefficients defined by the PG projected normalized BTE. The material energy balance (MEB) equation is coupled with the effective gray low-order equations which exist on the same dimensional scale as the MEB equation. The resulting TRT ROM is structure and asymptotic preserving. A detailed analysis of the ROM is performed on the classical Fleck-Cummings (F-C) TRT multigroup test problem in 2D geometry. Numerical results are presented to demonstrate the ROM's effectiveness in the simulation of radiation wave phenomena. Importantly, the ROM is shown to produce solutions with sufficiently high accuracy while using low-rank approximation of the normalized BTE solution. Essential physical characteristics of supersonic radiation wave are preserved in the ROM solutions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Separability of the Dirac equation in the STU black hole spacetime: Pairwise-equal charge case study

We study the separability of the Dirac equation in the background of four dimensional charged rotating asymptotically flat black hole solution of supergravity and the low energy string theory known as STU black hole. In particular, we analyze in detail the separability conditions in the pairwise equal charge STU black hole space-time. While in the latter case the minimally coupled Dirac equation is not separable, the introduction of a specific torsion term ensures the separability. The source of the torsion is the Kalb-Ramond field, which is an integral part of string theory, but further aspects of its properties and coupling to fermionic fields remain to be studied. To derive the torsion, two different approaches are used in conformally related frames, showing that the torsion is not unique. The correspondingly modified Dirac equations in the Einstein and string frames are shown to be separable. Furthermore, the massless radial and angular wave equations are examined; they show close similarity with corresponding equations for the standard Kerr background. A generalization of the Teukolsky equation for the pairwise equal case is conjectured. We also briefly analyze a technically sophisticated radial equation in the massive case.

Dirac equation↗

DOE OSTI2012

Nonadiabatic quantum Liouville and master equations in the adiabatic basis

A compact form of nonadiabatic molecular Hamiltonian in the basis of adiabatic electronic states and nuclear position states is presented. The Hamiltonian, which includes both the first and the second derivative couplings, is Hermitian and thus leads to a standard expression for the quantum Liouville equation for the density operator. With the application of a projection operator technique, a quantum master equation for the diagonal components of the density operator is derived. Under the assumption that nuclear states are much more short ranged compared to electronic states and assuming no singularity, a semi-adiabatic approximation is invoked, which results in expressions for the nonadiabatic molecular Hamiltonian and the quantum Liouville equation that are much more amenable to advanced quantum dynamics calculation. The semi-adiabatic approximation is also applied to a resonance energy transfer system consisting of a donor and an acceptor interacting via Coulomb terms, and explicit detailed expressions for exciton-bath Hamiltonian including all the non-adiabatic terms are derived.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

An image-based equation for estimating the prospective CO2 storage resource of organic-rich shale formations

Not Available

Azenkeng, Alexander↗

NASA NTRS1978

Equations of motion and two-equation turbulence model for plane or axisymmetric turbulent flows in body-oriented orthogonal curvilinear coordinates and mass-averaged dependent variables

The full Navier-Stokes time-dependent, compressible, turbulent, mean-flow equations in mass-averaged variables for plane or axisymmetric flow are presented. The equations are derived in a body-oriented, orthogonal, curvilinear coordinate system. Turbulence is modelled by a system of two equations for mass-averaged turbulent kinetic energy and dissipation rate proposed. These equations are rederived and some new features are discussed. A system of second order boundary layer equations is then derived which includes the effects of longitudinal curvature and the normal pressure gradient. The Wilcox and Chambers approach is used in considering effects of streamline curvature on turbulence phenomena in turbulent boundary layer type flows. Their two-equation turbulence model with curvature terms are rederived for the cases considered in the present report. The derived system equations serves as a basis for an investigation of problems where streamline curvature is of the order of the characteristic length in the longitudinal direction.

Sislian, J. P.↗

DOE OSTI2014

Translationally invariant conservation laws of local Lindblad equations

We study the conditions under which one can conserve local translationally invariant operators by local translationally invariant Lindblad equations in one-dimensional rings of spin-1/2 particles. We prove that for any 1-local operator (e.g., particle density) there exist Lindblad dissipators that conserve that operator, while on the other hand we prove that among 2-local operators (e.g., energy density) only trivial ones of the Ising type can be conserved, while all the other cannot be conserved, neither locally nor globally, by any 2- or 3-local translationally invariant Lindblad equation. Our statements hold for rings of any finite length larger than some minimal length determined by the locality of Lindblad equation. These results show in particular that conservation of energy density in interacting systems is fundamentally more difficult than conservation of 1-local quantities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations

Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C{sub 4}H{sub 4}N{sub 6}O{sub 5} Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation of state (EOS) data up to a pressure of 6 GPa with no observed transition. Here we report the results of a synchrotron-based X-ray diffraction study and also ambient temperature isobaric-isothermal atomistic molecular dynamics simulations of LLM-105 up to 20 GPa. We find that the ambient pressure phase remains stable up to 20 GPa; there is no indication of a pressure induced phase transition. We do find a prominent decrease in b-axis compressibility starting at approximately 13 GPa and attribute the stiffening to a critical length where inter-sheet distance becomes similar to the intermolecular distance within individual sheets. The ambient temperature isothermal equation of state was determined through refinements of measured X-ray diffraction patterns. The pressure-volume data were fit using various EOS models to yield bulk moduli with corresponding pressure derivatives. We find very good agreement between the experimental and theoretically derived EOS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Two-component coupled KdV equations and its connection with the generalized Harry Dym equations

It is shown that three different Lax operators in the Dym hierarchy produce three generalized coupled Harry Dym equations. These equations transform, via the reciprocal link, to the coupled two-component Korteweg de Vries (KdV) system. The first equation gives us known integrable two-component KdV system, while the second reduces to the known symmetrical two-component KdV equation. The last one reduces to the Drienfeld-Sokolov equation. This approach gives us new Lax representation for these equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016