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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Influence of finite volume and magnetic field effects on the QCD phase diagram

The 2 + 1 SU(3) Polyakov linear sigma model (PLSM) is used to investigate the respective influence of a finite volume and a magnetic field on the quark-hadron phase boundary in the plane of baryon chemical potential (μ B ) vs. temperature (T) of the QCD phase diagram. The calculated results indicate sizable shifts of the quark-hadron phase boundary to lower values of (μ B and T) for increasing magnetic field strength, and an opposite shift to higher values of (μ B and T) for decreasing system volume. Such shifts could have important implications for extraction of the thermodynamic properties of the QCD phase diagram from heavy ion data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A chain stretch-based gradient-enhanced model for damage and fracture in elastomers

Similar to quasi-brittle materials, it has been recently shown that elastomers can exhibit a macroscopically diffuse damage zone that accompanies the fracture process. In this study, we introduce a stretch-based gradient-enhanced damage (GED) model that allows the fracture to localize and also captures the development of a physically diffuse damage zone. This capability contrasts with the paradigm of the phase field method for fracture, where a sharp crack is numerically approximated in a diffuse manner. Capturing fracture localization and diffuse damage in our approach is achieved by considering nonlocal effects that encompass network topology, heterogeneity, and imperfections. These considerations motivate the use of a statistical damage function dependent upon the nonlocal deformation state. From this model, fracture toughness is realized as an output. While GED models have been classically utilized for damage modeling of structural engineering materials (e.g., concrete), they face challenges when trying to capture the cascade from damage to fracture, often leading to damage zone broadening (de Borst and Verhoosel, 2016). This deficiency contributed to the popularity of the phase-field method over the GED model for elastomers and other quasi-brittle materials. Other groups have proceeded with damage-based GED formulations that prove identical to the phase-field method (Lorentz et al., 2012), but these inherit the aforementioned limitations. To address this issue in a thermodynamically consistent framework, we implement two modeling features (a nonlocal driving force bound and a simple relaxation function) specifically designed to capture the evolution of a physically meaningful damage field and the simultaneous localization of fracture, thereby overcoming a longstanding obstacle in the development of these nonlocal strain- or stretch-based approaches. Here, we discuss several numerical examples to understand the features of the approach at the limit of incompressibility, and compare them to the phase-field method as a benchmark for the macroscopic response and fracture energy predictions.

Elastomers↗
DOE OSTI2017

Multicanonical sampling of the space of states of ℋ(2, n)-vector models

Problems of temperature behavior of specific heat are solved by the entropy simulation method for Ising models on a simple square lattice and a square spin ice (SSI) lattice with nearest neighbor interaction, models of hexagonal lattices with short-range (SR) dipole interaction, as well as with long-range (LR) dipole interaction and free boundary conditions, and models of spin quasilattices with finite interaction radius. It is established that systems of a finite number of Ising spins with LR dipole interaction can have unusual thermodynamic properties characterized by several specific-heat peaks in the absence of an external magnetic field. For a parallel multicanonical sampling method, optimal schemes are found empirically for partitioning the space of states into energy bands for Ising and SSI models, methods of concatenation and renormalization of histograms are discussed, and a flatness criterion of histograms is proposed. It is established that there is no phase transition in a model with nearest neighbor interaction on a hexagonal lattice, while the temperature behavior of specific heat exhibits singularity in the same model, in case of LR interaction. A spin quasilattice is found that exhibits a nonzero value of residual entropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Engineering infinite-range SU($\textit{n}$) interactions with spin-orbit-coupled fermions in an optical lattice

Here, we study multilevel fermions in an optical lattice described by the Hubbard model with on-site SU($\textit{n}$) -symmetric interactions. We show that in an appropriate parameter regime this system can be mapped onto a spin model with all-to-all SU($\textit{n}$)-symmetric couplings. Raman pulses that address internal spin states modify the atomic dispersion relation and induce spin-orbit coupling, which can act as a synthetic inhomogeneous magnetic field that competes with the SU($\textit{n}$) exchange interactions. We investigate the mean-field dynamical phase diagram of the resulting model as a function of $\textit{n}$ and different initial configurations that are accessible with Raman pulses. Consistent with previous studies for $\textit{n}$ = 2 , we find that for some initial states the spin model exhibits two distinct dynamical phases that obey simple scaling relations with $\textit{n}$. Moreover, for $\textit{n}$ > 2 we find that dynamical behavior can be highly sensitive to initial intraspin coherences. Our predictions are readily testable in current experiments with ultracold alkaline-earth-metal(-like) atoms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Competition between Abelian and Zeeman magnetic field effects in a two dimensional ultracold gas of fermions

The ground state of ultracold fermions in the presence of effects of orbital and Zeeman magnetic fields is analyzed. Five different states are found: unpolarized superconducting state, partially and fully polarized normal states and phase separated regions, partially or fully polarized. The system, in the presence of orbital synthetic magnetic field effects, shows non-monotonous changes of the phase boundaries when electron concentration is varied. We observe not only reentrant phenomena, but also density dependent oscillations of different areas of the phase diagram. Moreover the chemical potential shows oscillatory behavior and discontinuities with respect to changes in the number of fermions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Modeling Radiolysis and Chemical Reactions during Dry Storage of Aluminum-clad Spent Nuclear Fuel

After aluminum-clad spent nuclear fuel (ASNF) is removed from the reactor, it is initially stored in spent fuel pools, which are specially designed water-filled basins that provide temporary cooling to reduce the temperature of the fuel assemblies and provide radiation shielding. ASNF continues to generate heat due to the radioactive decay of elements within the fuel, which persists for many years post-shutdown as the residual radioactive products decay into more stable elements. During the wet storage period, an oxyhydroxide layer composed of boehmite/bayerite forms on the surfaces of the aluminum cladding from exposure to water in the pools. Road-ready packaging for long-term disposition of the ASNF involves dry storage in helium backfilled DOE standard canisters (DSCs). When the ASNF is removed from water storage and dried, most of the water is removed, but some physisorbed and chemisorbed water remains in the oxyhydroxide layers. This residual water can produce hydrogen when exposed to radiation from the ASNF during dry storage. Predicting hydrogen accumulation over time in the DSCs is critical for long-term storage considerations. Previous modeling efforts have developed coupled computational fluid dynamics (CFD)-chemical models to simulate temperature, pressure, and gas phase concentrations within the DSCs. These models use the thermal field predicted by CFD as input to a radiolysis model for the gas phase and the surface oxyhydroxide layer chemistry. Given the long storage period of the DSCs and the impracticality of long-term experiments, a simulation-based approach is necessary to assess chemical evolution within the canisters. This study advances the development of a modeling framework designed to simulate the chemical evolution of spent fuel canisters. Both thermal and radiation-driven reactions are considered, with radiation kinetics quantified using G-values. Sensitivity analysis identifies key parameters influencing species composition. Reaction pathway diagrams offer insight into dominant species formation routes, enabling more effective comparisons between model predictions and experimental observations, particularly regarding the production of hydrogen. Results show that the model predicts significant hydrogen gas production with minimal oxygen generation, primarily due to hydrogen formation via boehmite pathways. These findings underscore the importance of accurately characterizing surface-bound species and radiolysis kinetics. A deeper understanding of these mechanisms is critical for evaluating the long-term safety of nuclear waste storage.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗
DOE OSTI2025

Primordial black holes and magnetic fields in conformal neutrino mass models

Sufficiently strong and long-lasting first-order phase transitions can produce primordial black holes (PBHs) that contribute substantially to the dark matter abundance of the Universe, and can produce large-scale primordial magnetic fields. Here, we study these mechanisms in a generic class of conformal U(1)' models that also explain active neutrino oscillation data via the type-I seesaw mechanism. We find that phase transitions that occur at seesaw scales between 10 4 GeV and 10 11 GeV produce gravitational wave signals (from the dynamics of the phase transition and from the decay of cosmic string loops) at LISA/ET that can be correlated with microlensing signals of PBHs at the Roman Space Telescope, while scales near 10 11 GeV can be correlated with Hawking evaporation signals at future gamma-ray telescopes. LISA can probe the entire range of PBH masses between 1 × 10 -16 M ⊙ and 8 × 10 -11 M ⊙ if PBHs fully account for the dark matter abundance. For Z' masses between 40 TeV and 10 4 TeV, and 10 TeV right-handed neutrinos, helical magnetic fields can be produced with magnitudes ≳ 0.5 pG and coherence lengths ≳ 0.008 Mpc, above current blazar lower bounds.

cosmological phase transitions↗
DOE OSTI2014

Integrated Lift- and Wall-Force Closures in Computational Fluid Dynamics (CMFD)

In this report, we provide the necessary background to put this work in context and for a more detailed background, the reader is referred to CASL 2013 report. Central constraints on the design of LWRs are thermal-structural limits, e.g., maximum fuel pin temperature and maximum allowable working pressure in a pressure vessel. In both of these cases, the knowledge of the spatially and temporally varying two-phase flow is required to make accurate predictions as the distribution of both the phases have an impact on heat extraction as well as neutron moderation. Engineered two-phase flow systems have complex geometry and often high Reynolds numbers which increase the computational cost of an analysis, and generally make direct numerical simulations of the flow field impossible even on the fastest computers today. Consequently, a number of models which seek to reduce this computational cost have been created over the years. One of these called the two-fluid model has become the standard in three dimensional CFD (Computational Fluid Dynamics) codes and is and is also referred to as CMFD (Computational Multiphase Fluid Dynamics). The two-fluid model splits each conserved quantity into two fields, one for each phase that is treated as interspersed continua. Splitting one field into two requires additional interfacial closure relationships. In the two-fluid model, the momentum flux between the phases is governed by a number of these closure relationships. Generally, the net force on the dispersed phase is decomposed into inertial, added mass, buoyancy, drag, lift, and wall forces. In addition, there is a time-dependent Basset force, as well as turbulent dispersion effects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A multi-species exchange model for fully fluctuating polymer field theory simulations

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Implementation of a pressure correction term in the CTF sub-channel code

CTF [1] is a modernized and improved version of the legacy subchannel code, COBRA-TF [2], that is being jointly developed and maintained by Oak Ridge National Laboratory (ORNL) and North Carolina State University. The code was adopted by ORNL for use in the Consortium for Advanced Simulation of Light Water Reactors (CASL) in 2012 for aiding in addressing CASL challenge problems. Since that time, activities related to CTF have included implementing software quality assurance measures, implementing new features and models, performing validation and verification testing, establishing and supporting a CTF User Group, and developing the code for use in coupled applications [3, 4, 5]. CTF is applicable to single- and two-phase flows in light water reactor geometries at normal and accident operating conditions. The two-phase flow model consists of the six-equation two-phase flow model [6] augmented by equations for the droplet field and also includes appropriate source terms. This work focuses on the numerical stability of the six-equation two-phase flow model and is part of a recent eort to improve CTF capabilities for simulating flows in boiling nuclear reactors (BWRs). As it is of common knowledge among the thermodynamic community, the six-equation two-phase flow model is not strongly hyperbolic, meaning some of its eigenvalues are either not real or not distinct [7]. In a Cauchy sense and for an initial-value problem, strong hyperbolicity was found to be equivalent to well-posedness which ensures uniqueness of the solution in the space-time used. This concept is also of importance when designing high-order numerical methods and also when implementing boundary conditions that rely on real eigenvalues such as Riemann solvers. A tremendous amount of research is available in the literature on how to hyperbolize the six-equation two-phase flow model by adding ad hoc terms to the system of equations often referred to as virtual mass or interfacial pressure correction term. From a mathematical prospective, the main idea driving this approach is to add terms to the phasic momentum equation containing first-order partial derivatives of the unknowns to modify the Jacobian matrix and thus canceling the imaginary part of the eigenvalues.For this work it was chosen to implement a interfacial pressure correction (IPC) term on the same model as what was done for the CATHARE system code [8], that allows to recover a two-pressure formulation. In the following, the six-equation two-phase flow model is recalled along with the IPC term and its influence on the eigenvalues. Then, numerical results and convergence studies are presented for a water-faucet problem [9] at a pressure of 10 bar. Finally, conclusions and future work are addressed.

Delchini, Marco↗
DOE OSTI2014

General monogamy property of global quantum discord and the application

We provide a family of general monogamy inequalities for global quantum discord (GQD), which can be considered as an extension of the usual discord monogamy inequality. It can be shown that those inequalities are satisfied under the similar condition for the holding of usual monogamy relation. We find that there is an intrinsic connection among them. Furthermore, we present a different type of monogamy inequality and prove that it holds under the condition that the bipartite GQDs do not increase when tracing out some subsystems. We also study the residual GQD based on the second type of monogamy inequality. As applications of those quantities, we investigate the GQDs and residual GQD in characterizing the quantum phase transition in the transverse field Ising model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Imprints of the QCD phase transition on the spectrum of gravitational waves

We have investigated effects of the QCD phase transition on the relic GW spectrum applying several equations of state for the strongly interacting matter: Besides the bag model, which describes a first-order transition, we use recent data from lattice calculations featuring a crossover. Finally, we include a short period of inflation during the transition which allows for a first-order phase transition at finite baryon density. Our results show that the QCD transition imprints a step into the spectrum of GWs. Within the first two scenarios, entropy conservation leads to a step-size determined by the relativistic degrees of freedom before and after the transition. The inflation of the third scenario much stronger attenuates the high frequency modes: An inflationary model being consistent with observation entails suppression of the spectral energy density by a factor of < or approx. 10{sup -12}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Topological Mott transition in a two band model of spinless fermions with on-site Coulomb repulsion

Highlights: • The effect of the on-site Coulomb repulsion and the spin–orbit Rashba coupling lead to the 2D topological semimetal. • The ground state phase diagram is calculated. • The topological semimetal phase is characterized by the zero energy Majorana states. In the framework of mean field approach, we study topological Mott transition in a two band model of spinless fermions on a square lattice at half filling. We consider the combined effect of the on-site Coulomb repulsion and the spin–orbit Rashba coupling. The ground state phase diagram is calculated as a function of the strength of the spin–orbit Rashba coupling and the Coulomb repulsion. The spin–orbit Rashba coupling leads to a distinct phase of matter, the topological semimetal. We study a new type of phase transition between the non-topological insulator and topological semimetal states. Topological phase state is characterized by the zero energy Majorana states, which there are in defined region of the wave vectors and are localized at the boundaries of the sample. The region of existence of the zero energy Majorana states tends to zero at the point of the Mott phase transition. The zero energy Majorana states are dispersionless (they can be considered as flat bands), the Chern number and Hall conductance are equal to zero (note in two dimensional model).

36 MATERIALS SCIENCE↗
NASA NTRS1973

Semiannual variation of geomagnetic activity.

It is proposed that the semiannual variation in geomagnetic activity is caused by a semiannual variation in the effective southward component of the interplanetary field. The southward field arises because the interplanetary field is ordered in the solar equatorial coordinate system, whereas the interaction with the magnetosphere is controlled by a magnetospheric system. Several simple models utilizing this effective modulation of the southward component of the interplanetary field are examined. One of these closely predicts the observed phase and amplitude of the semiannual variation. This model assumes that northward interplanetary fields are noninteracting and that the interaction with southward fields is ordered in solar magnetospheric coordinates. The prediction of the diurnal variation of the strength of the interaction at the magnetopause by this model, does not, however, match the diurnal variation of geomagnetic activity as derived from ground-based data.

Russell, C. T.↗
DOE OSTI2012

Lattice Modeling for SPEAR3

We use measured or simulated magnetic fields for dipoles and quadrupoles to build a lattice model for SPEAR3. In a non-symplectic approach the phase space coordinate mapping on the fields is based on numerical integration of the equation of motion. In a symplectic approach we approximate the fields with proper fringe field models. Complication of the use of rectangular gradient dipoles in SPEAR3 is considered. Results of the model is compared to measurements on the real machine.

43 PARTICLE ACCELERATORS↗