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Results for “Physics of gases”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Quantum many-body calculations using body-centered cubic lattices

It is often computationally advantageous to model space as a discrete set of points forming a lattice grid. This technique is particularly useful for computationally difficult problems such as quantum many-body systems. For reasons of simplicity and familiarity, nearly all quantum many-body calculations have been performed on simple cubic lattices. Since the removal of lattice artifacts is often an important concern, it would be useful to perform calculations using more than one lattice geometry. In this paper we show how to perform quantum many-body calculations using auxiliary-field Monte Carlo simulations on a three-dimensional body-centered cubic (BCC) lattice. As a benchmark test we compute the ground state energy of 33 spin-up and 33 spin-down neutrons in the unitary limit, which is an idealized limit where the interaction range is zero and scattering length is infinite. As a fraction of the free Fermi gas energy E FG , we find that the ground state energy is E 0 /E FG =0.369(2),0.371(2), using two different definitions of the finite-system energy ratio. This is in excellent agreement with recent results obtained on a cubic lattice [He et al., Phys. Rev. A 101, 063615 (2020)]. We find that the computational effort and performance on a BCC lattice is approximately the same as that for a cubic lattice with the same number of lattice points. We discuss how the lattice simulations with different geometries can be used to constrain the size of lattice artifacts in simulations of continuum quantum many-body systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Coherent spin states and emergent de Sitter quasinormal modes

As a toy model for the microscopic description of matter in de Sitter space, we consider a Hamiltonian acting on the spin-j representation of SU(2). This is a model with a finite-dimensional Hilbert space, from which quasinormal modes emerge in the large-spin limit. The path integral over coherent spin states can be evaluated at the semiclassical level and from it we find the single-particle de Sitter density of states, including 1/j corrections. Along the way, we discuss the use of quasinormal modes in quantum mechanics, starting from the paradigmatic upside-down harmonic oscillator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Investigating two-dimensional adjoint QCD on the lattice

We present our investigations of SU(N) adjoint QCD in two dimensions with one Majorana fermion on the lattice. We determine the relevant parameter range for the simulations with Wilson fermions and present results for Polyakov loop, chiral condensate, and string tension. In the theory with massive fermions, all observables we checked show qualitative agreement between numerical lattice data and theory, while the massless limit is more subtle since chiral and non-invertible symmetry of the continuum theory are explicitly broken by lattice regularization. In thermal compactification, we observe N perturbative vacua for the holonomy potential at high-T with instanton events connecting them, and a unique vacuum at low-T. At finite-N, this is a cross-over and it turns to a phase transition at large-N thermodynamic limit. In circle compactification with periodic boundary conditions, we observe a unique center-symmetric minimum at any radius. In continuum, the instantons in the thermal case carry zero modes (for even N) and indeed, in the lattice simulations, we observe that chiral condensate is dominated by instanton centers, where zero modes are localized. We present lattice results on the issue of confinement vs. screening in the theory and comment on the roles of chiral symmetry and non-invertible symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Tunable momentum pair creation of spin excitations in dipolar bilayers

Here we study the temporal growth and spatial propagation of quantum correlations in a two-dimensional bilayer realizing a spin-1/2 quantum XXZ model with couplings mediated by long-range and anisotropic dipolar interactions. Starting with an initial state consisting of spins with opposite magnetization in each of the layers, we predict a dynamic instability that results, at short times, in the creation of correlated pairs of excitations at specific momenta at exponentially fast rates and entanglement between spatially separated modes. The momentum structure of the created pairs can be controlled via the dipolar orientation, the layer separation, or the dipolar couplings. The predicted behavior remains observable at very low filling fractions, making it accessible in state-of-the-art experiments with Rydberg atoms, magnetic atoms, and polar molecule arrays.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Model for nuclear spin product-state distributions of ultracold chemical reactions in magnetic fields

Based on a theoretical model where the nuclear spins remain unchanged during a collision, we provide an analytical and general expression for the nuclear spin state-to-state distribution of an ultracold diatom-diatom chemical reaction in a magnetic field, for given rotational transitions of the molecules. It simply requires knowledge of the field-dependent eigenfunctions of the molecular reactants and products of the chemical reaction. The final state-to-state distribution drastically changes with the magnetic field. When the distribution is summed over all the final products, a simplified expression is found where only the knowledge of the eigenfunctions of the molecular reactants is required. The present theoretical formalism has been successfully used to explain the magnetic field behavior of the product-state distribution in chemical reactions of ultracold KRb molecules [Hu et al., Nat. Chem. 13, 435 (2021)].

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Dipolar Bose-Hubbard model

We study a simple model of interacting bosons on a d-dimensional cubic lattice whose dynamics conserves both total boson number and total boson dipole moment. This model provides a simple framework in which several remarkable consequences of dipole conservation can be explored. As a function of chemical potential and hopping strength, the model can be tuned between gapped Mott insulating phases and various types of gapless condensates. The condensed phase realized at large hopping strengths, which we dub a Bose-Einstein insulator, is particularly interesting: despite having a Bose condensate, it is insulating, and despite being an insulator, it is compressible.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum dynamics of cold atomic gas with SU(1,1) symmetry

Motivated by recent advances in quantum dynamics, we investigate the dynamics of the system with SU(1,1) symmetry. Instead of performing the time-ordered integral for the evolution operator of the time-dependent Hamiltonian, we show that the time evolution operator can be expressed as an SU(1,1) group element. Since the SU(1,1) group describes the “rotation” on a hyperbolic surface, the dynamics can be visualized on a Poincaré disk, a stereographic projection of the upper hyperboloid. As an example, we present the trajectory of the revival of Bose-Einstein condensation and that of the scale-invariant Fermi gas on the Poincaré disk. Further considering quantum gases in an oscillating lattice, we also study the dynamics of the system with time-dependent single-particle dispersion.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Cold-atom quantum simulator for string and hadron dynamics in non-Abelian lattice gauge theory

We propose an analog quantum simulator for simulating real-time dynamics of (1+1)-dimensional non-Abelian gauge theory well within the existing capacity of ultracold-atom experiments. The scheme calls for the realization of a two-state ultracold fermionic system in a one-dimensional bipartite lattice, and the observation of subsequent tunneling dynamics. Being based on the loop string hadron formalism of SU(2) lattice gauge theory, this simulation technique is completely SU(2) invariant and simulates accurate dynamics of physical phenomena such as string breaking and/or pair production. The scheme is scalable and particularly effective in simulating the theory in the weak-coupling regime, and also a bulk limit of the theory in the strong-coupling regime up to certain approximations. This paper also presents a numerical benchmark comparison of the exact spectrum and real-time dynamics of lattice gauge theory to that of the atomic Hamiltonian with an experimentally realizable range of parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Observation of Universal Quench Dynamics and Townes Soliton Formation from Modulational Instability in Two-Dimensional Bose Gases

We experimentally study universal nonequilibrium dynamics of two-dimensional atomic Bose gases quenched from repulsive to attractive interactions. Here, we observe the manifestation of modulational instability that, instead of causing collapse, fragments a large two-dimensional superfluid into multiple wave packets universally around a threshold atom number necessary for the formation of Townes solitons. We confirm that the density distributions of quench-induced solitary waves are in excellent agreement with the stationary Townes profiles. Furthermore, our density measurements in the space and time domain reveal detailed information about this dynamical process, from the hyperbolic growth of density waves, the formation of solitons, to the subsequent collision and collapse dynamics, demonstrating multiple universal behaviors in an attractive many-body system in association with the formation of a quasistationary state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Double winding condensate CFT

We conjecture a two-dimensional conformal field theory built out of a linear dilaton and a compact β γ system deformed by winding condensates on each of the compact cycles. In particular, explicit expressions of the residues of the correlation functions are provided. As a worldsheet theory, it describes a stringy black hole in AdS 3 (supported by the Kalb-Ramond flux) at the Hawking-Page temperature. It is expected to be connected to the Horowitz-Polchinski-like solution near the Hagedorn temperature of thermal AdS 3 and Euclidean BTZ blackhole as we vary the temperature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Simulation of gas mixture dynamics in a pipeline network using explicit staggered-grid discretization

Here we develop an explicit staggered finite difference discretization scheme for simulating the transport of highly heterogeneous gas mixtures through pipeline networks. This study is motivated by the proposed blending of hydrogen into natural gas pipelines to reduce end use carbon emissions while using existing pipeline systems throughout their planned lifetimes. Our computational method accommodates an arbitrary number of constituent gases with very different physical properties that may be injected into a network with significant spatiotemporal variation. In this setting, the gas flow physics are highly location- and time- dependent, so that local composition and nodal mixing must be accounted for. The resulting conservation laws are formulated in terms of pressure, partial densities and flows, and volumetric and mass fractions of the constituents. We include non-ideal equations of state that employ linear approximations of gas compressibility factors, so that the pressure dynamics propagate locally according to a variable wave speed that depends on mixture composition and density. We derive compatibility relationships for network edge boundary values that are more complex than for a homogeneous gas. The simulation method is evaluated on initial boundary value problems for a single pipe and a small network, is cross-validated with a lumped element simulation, and used to demonstrate a local monitoring and control policy for maintaining allowable concentration levels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multipolar condensates and multipolar Josephson effects

When single-particle dynamics are suppressed in certain strongly correlated systems, dipoles arise as elementary carriers of quantum kinetics. These dipoles can further condense, providing physicists with a rich realm to study fracton phases of matter. Whereas recent theoretical discoveries have shown that an unconventional lattice model may host a dipole condensate as the ground state, we show that dipole condensates prevail in bosonic systems due to a self-proximity effect. Our findings allow experimentalists to manipulate the phase of a dipole condensate and deliver dipolar Josephson effects, where supercurrents of dipoles arise in the absence of particle flows. The self-proximity effects can also be utilized to produce a generic multipolar condensate. The kinetics of the n -th order multipoles unavoidably creates a condensate of the ( n + 1)-th order multipoles, forming a hierarchy of multipolar condensates that will offer physicists a whole new class of macroscopic quantum phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Wavefunction matching for solving quantum many-body problems

Ab initio calculations have an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear physics. One of the primary challenges is to perform accurate calculations for systems where the interactions may be complicated and difficult for the chosen computational method to handle. Here we address the problem by introducing an approach called wavefunction matching. Wavefunction matching transforms the interaction between particles so that the wavefunctions up to some finite range match that of an easily computable interaction. This allows for calculations of systems that would otherwise be impossible owing to problems such as Monte Carlo sign cancellations. We apply the method to lattice Monte Carlo simulations of light nuclei, medium-mass nuclei, neutron matter and nuclear matter. We use high-fidelity chiral effective field theory interactions and find good agreement with empirical data. These results are accompanied by insights on the nuclear interactions that may help to resolve long-standing challenges in accurately reproducing nuclear binding energies, charge radii and nuclear-matter saturation in ab initio calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration

Atomic polarizabilities play an important role in the development of force fields for molecular simulations, as well as for the development of qualitative concepts of atomic and molecular behavior. Coupled cluster theory at the coupled cluster singles doubles triples level with very large correlation-consistent basis sets with extended diffuse functions has been used to predict the polarizabilities of the atomic neutrals, mono-cations and mono-anions with a noble gas configuration. Additional corrections for scalar relativistic and spin–orbit effects were also included for the electron configurations of Kr, Xe, and Rn. The results are in excellent agreement with experiment or with other high level calculations where available. The current results for most of these species represent the best available values for the polarizabilities. The results show that the polarizability of H - is very difficult to calculate without extremely diffuse functions. The polarizability of H - is the largest value, 34.05 Å 3 , calculated for all species in the current study. The polarizabilities of the remaining halogen anions are also the best available values. The polarizabilities of the halogen anions (excluding F - ) and H - have a linear correlation with the electron affinity of the neutral atom. Spin– orbit effects, even for closed shell species, cannot be ignored for quantitative accuracy, and the inclusion of spin–orbit effects for Fr + , Rn, and At - increases the polarizability by 4%, 6%, and 15%, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model

Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, and rVV10) or empirical methods (DFT+D, DFT+vdW, and DFT+MBD) are used with SL-DFAs to account for such missing interaction. The physisorption of a molecule on the surface of the coinage metals (Cu, Ag, and Au) is a typical example of systems where vdW interaction is significant. However, it is difficult to find a general method that reasonably describes both adsorption energy and geometry of even the simple prototypes of cyclic and heterocyclic aromatic molecules such as benzene (C 6 H 6 ) and thiophene (C 4 H 4 S), respectively, with reasonable accuracy. Here, we present an alternative scheme based on Zaremba–Kohn theory, called DFT+vdW-dZK. We show that unlike other popular methods, DFT+vdW-dZK and particularly SCAN+vdW-dZK give an accurate description of the physisorption of a rare-gas atom (xenon) and two small albeit diverse prototype organic molecules on the (111) surfaces of the coinage metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗