Search NASA⌕ Search

SEARCH · Search NASA

Results for “Finite size effects”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions

In this paper, we describe the development of a reactive force field for C/O systems under extreme temperatures and pressures, based on the many-body Chebyshev Interaction Model for Efficient Simulation (ChIMES). The resulting model, which targets carbon condensation under thermodynamic conditions of 6500 K and 2.5 g cm –3 , affords a balance between model accuracy, complexity, and training set generation expense. We show that the model recovers much of the accuracy of density functional theory for the prediction of structure, dynamics, and chemistry when applied to dissociative condensed phase systems at 1:1 and 1:2 C:O ratios, as well as molten carbon. Our C/O modeling approach exhibits a 104 increase in efficiency for the same system size (i.e., 128 atoms) and a linear system size scalability over standard quantum molecular dynamics methods, allowing the simulation of significantly larger systems than previously possible. We find that the model captures the condensed-phase reaction-coupled formation of carbon clusters implied by recent experiments, and that this process is susceptible to strong finite size effects. Overall, we find the present ChIMES model to be well suited for studying chemical processes and cluster formation at pressures and temperatures typical of shock waves. We expect that the present C/O modeling paradigm can serve as a template for the development of a broader high pressure–high temperature force-field for condensed phase chemistry in organic materials.

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

Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas

Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale simulation methods by comparing Kohn–Sham density functional theory molecular dynamics (KS-MD) and radial pair potential molecular dynamics (RPP-MD) for a range of elements, temperature, and density. By extracting the optimal RPP from KS-MD data using force matching, we constrain its functional form and dismiss classes of potentials that assume a constant power law for small interparticle distances. Our results show excellent agreement between RPP-MD and KS-MD for multiple metrics of accuracy at temperatures of only a few electron volts. The use of RPPs offers orders of magnitude decrease in computational cost and indicates that three-body potentials are not required beyond temperatures of a few eV. Due to its efficiency, the validated RPP-MD provides an avenue for reducing errors due to finite-size effects that can be on the order of ∼20%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Emergent facilitation and glassy dynamics in supercooled liquids

In supercooled liquids, dynamical facilitation refers to a phenomenon where microscopic motion begets further motion nearby, resulting in spatially heterogeneous dynamics. This is central to the glassy relaxation dynamics of such liquids, which show super-Arrhenius growth of relaxation timescales with decreasing temperature. Despite the importance of dynamical facilitation, there is no theoretical understanding of how facilitation emerges and impacts relaxation dynamics. Here, we present a theory that explains the microscopic origins of dynamical facilitation. We show that dynamics proceeds by localized bond-exchange events, also known as excitations, resulting in the accumulation of elastic stresses with which new excitations can interact. At low temperatures, these elastic interactions dominate and facilitate the creation of new excitations near prior excitations. Using the theory of linear elasticity and Markov processes, we simulate a model, which reproduces multiple aspects of glassy dynamics observed in experiments and molecular simulations, including the stretched exponential decay of relaxation functions, the super-Arrhenius behavior of relaxation timescales as well as their two-dimensional finite-size effects. The model also predicts the subdiffusive behavior of the mean squared displacement (MSD) on short, intermediate timescales. Furthermore, we derive the phonon contributions to diffusion and relaxation, which when combined with the excitation contributions produce the two-step relaxation processes, and the ballistic–subdiffusive–diffusive crossover MSD behaviors commonly found in supercooled liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Coalescence, the thermal model and multi-fragmentation: the energy and volume dependence of light nuclei production in heavy ion collisions

Here, we present results of a phase space coalescence approach within the UrQMD transport and -hybrid model for a very wide range of beam energies from SIS to LHC. The coalescence model is able to qualitatively describe the whole range of experimental data with a fixed set of parameters. Some systematic deviations are observed for very low beam energies where the role of feed down from heavier nuclei and multi-fragmentation becomes relevant. The coalescence results are mostly very close to the thermal model fits. However, both the coalescence approach as well as thermal fits are struggling to simultaneously describe the triton multiplicities measured with the STAR and ALICE experiment. The double ratio of tp/d 2 , in the coalescence approach, is found to be essentially energy and centrality independent for collisions of heavy nuclei at beam energies of E lab > 10A GeV. On the other hand the clear scaling of the d/p 2 and t/p 3 ratios with the systems volume is broken for peripheral collisions, where a canonical treatment and finite size effects become more important.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Cavitation in a soft porous material

Abstract We study the collapse and expansion of a cavitation bubble in a deformable porous medium. We develop a continuum-scale model that couples compressible fluid flow in the pore network with the elastic response of a solid skeleton. Under the assumption of spherical symmetry, our model can be reduced to an ordinary differential equation that extends the Rayleigh–Plesset equation to bubbles in soft porous media. The extended Rayleigh–Plesset equation reveals that finite-size effects lead to the breakdown of the universal scaling relation between bubble radius and time that holds in the infinite-size limit. Our data indicate that the deformability of the porous medium slows down the collapse and expansion processes, a result with important consequences for wide-ranging phenomena, from drug delivery to spore dispersion.

Leng, Yu↗
DOE OSTI2021

Lattice symmetry breaking transition and critical size limit for ferroic orders in nanophase BiFeO3

Finite size effects on the ferroic orders in BiFeO 3 are studied by atomic pair distribution function analysis and magnetic measurements. While bulk rhombohedral BiFeO 3 exhibits ferroelectricity and antiferromagnetism with a cycloidal magnetic moment arrangement leading to zero magnetization and weak magnetoelectric coupling, BiFeO 3 nanoparticles with a size smaller than the spin cycloid period of 62 nm preserve their polar rhombohedral structure and develop ferromagnetism, thus exhibiting coexisting polarization and nonzero magnetization that enhances the magnetoelectric coupling. When the nanoparticles become smaller than 17 nm, however, their crystal lattice expands and becomes nonpolar cubic. They also become superparamagnetic and thus simultaneously cease exhibiting both ferroelectricity and ferromagnetism. Our findings shed light on the interaction between the lattice structure and ferroic orders in nanophase perovskites and also provide a rare example of a lattice symmetry breaking phase transition that determines their critical size.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Neutral excitations of quantum Hall states: A density matrix renormalization group study

We use the dynamical structure factors of the quantum Hall states at ν = 1 / 3 and 1 / 2 in the lowest Landau level to study their excitation spectrum. Using the density matrix renormalization group in combination with the time-dependent variational principle on an infinite cylinder geometry, we extract the low-energy properties. At ν = 1 / 3 , a sharp magnetoroton mode and the two-roton continuum are present and the finite-size effects can be understood using the fractional charge of the quasiparticle. At ν = 1 / 2 , we find low-energy modes with linear dispersion and the static structure factor s ¯ ( q ) ~ ( q ℓ ) 3 in the limit q ℓ → 0 . The properties of these modes agree quantitatively with the predictions of the composite-fermion theory placed on the infinite cylinder.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Constraints from isoscaling on the source size in energetic heavy ion collisions

In the framework of the statistical multifragmentation model, the nuclear isoscaling analysis is extended to constrain the ratio between the sizes of the decaying sources formed in a collision between two heavy ions. It is found that the ratio between the probabilities of observing n fragments in each event, for each of the sources, follows a scaling law, similar to the traditional nuclear isoscaling. However, the corresponding slope is sensitive to the source sizes. This property is explained analytically using the grand-canonical ensemble. Furthermore, the extent to which our findings are affected by finite size effects and by the deexcitation of the hot primary fragments is investigated. The scaling turns out to be robust and weakly affected by effects implied by these two aspects. We also find that the Poisson distribution is a fairly good approximation to the above mentioned probabilities, associated with both the primordial fragments, produced at the breakup stage, and the final ones, found at the end of the fragment deexcitation process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Detectability of subsolar mass neutron stars through a template bank search

Here, we study the detectability of gravitational-wave signals from subsolar-mass binary neutron star systems by the current generation of ground-based gravitational-wave detectors. We find that finite size effects from large tidal deformabilities of the neutron stars and lower merger frequencies can significantly impact the sensitivity of the detectors to these sources. By simulating a matched-filter based search using injected binary neutron star signals with tidal deformabilities derived from physically motivated equations of state, we calculate the reduction in sensitivity of the detectors. We conclude that the loss in sensitive volume can be as high as 78.4% for an equal mass binary system of chirp mass 0.17M ⊙ , in a search conducted using binary black hole template banks. We use this loss in sensitive volume, in combination with the results from the search for subsolar-mass binaries conducted on data collected by the LIGO-Virgo observatories during their first three observing runs, to obtain a conservative upper limit on the merger rate of subsolar-mass binary neutron stars. Since the discovery of a low-mass neutron star would provide new insight into formation mechanisms of neutron stars and further constrain the equation of state of dense nuclear matter, our result merits a dedicated search for subsolar-mass binary neutron star signals.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Classical and quantum computing of shear viscosity for ( 2 + 1 ) D SU(2) gauge theory

We perform a nonperturbative calculation of the shear viscosity for ( 2 + 1 )-dimensional SU(2) gauge theory by using the lattice Hamiltonian formulation. The retarded Green’s function of the stress-energy tensor is calculated from real time evolution via exact diagonalization of the lattice Hamiltonian with a local Hilbert space truncation, and the shear viscosity is obtained via the Kubo formula. When taking the continuum limit, we account for the renormalization group flow of the coupling but no additional operator renormalization. We find the ratio of the shear viscosity and the entropy density η s is consistent with a well-known holographic result 1 4 π at several temperatures on a 4 × 4 honeycomb lattice with the local electric representation truncated at j max = 1 2 . We also find the ratio of the spectral function and frequency ρ x y ( ω ) ω exhibits a peak structure when the frequency is small. Both the exact diagonalization method and simple matrix product state classical simulation method beyond j max = 1 2 on bigger lattices require exponentially growing resources. So we develop a quantum computing method to calculate the retarded Green’s function and analyze various systematics of the calculation including j max truncation and finite size effects, Trotter errors and the thermal state preparation efficiency. Our thermal state preparation method still requires resources that grow exponentially with the lattice size, but with a very small prefactor at high temperature. We test our quantum circuit on both the Quantinuum emulator and the IBM simulator for a small lattice and obtain results consistent with the classical computing ones. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Transport, correlations, and chaos in a classical disordered anharmonic chain

Here, we explore transport properties in a disordered nonlinear chain of classical harmonic oscillators, and thereby identify a regime exhibiting behavior analogous to that seen in quantum many-body-localized systems. Through extensive numerical simulations of this system connected at its ends to heat baths at different temperatures, we computed the heat current and the temperature profile in the nonequilibrium steady state as a function of system size $\textit{N}$, disorder strength Δ, and temperature $\textit{T}$. The conductivity $κ_N$, obtained for finite length ($\textit{N}$), saturates to a value $κ_∞$ > 0 in the large $\textit{N}$ limit, for all values of disorder strength Δ and temperature $\textit{T}$ > 0. We show evidence that for any Δ > 0 the conductivity goes to zero faster than any power of $\textit{T}$ in the ($\textit{T}$/Δ) → 0 limit, and find that the form $κ_∞$ ~ $e^{{–B|\text{ln}(CΔ/T)|}^{3}}$ fits our data. This form has earlier been suggested by a theory based on the dynamics of multioscillator chaotic islands. The finite-size effect can be $κ_N < κ_∞$ due to boundary resistance when the bulk conductivity is high (the weak disorder case), or $κ_N > κ_∞$ due to direct bath-to-bath coupling through bulk localized modes when the bulk is weakly conducting (the strong disorder case). We also present results on equilibrium dynamical correlation functions and on the role of chaos on transport properties. Finally, we explore the differences in the growth and propagation of chaos in the weak and strong chaos regimes by studying the classical version of the out-of-time-ordered commutator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Direct evaluation of the phase diagrams of dense multicomponent plasmas by integration of the Clapeyron equations

Accurate phase diagrams of multicomponent plasmas are required for the modeling of dense stellar plasmas, such as those found in the cores of white dwarf stars and the crusts of neutron stars. Those phase diagrams have been computed using a variety of standard techniques, which suffer from physical and computational limitations. Here we present an efficient and accurate method that overcomes the drawbacks of previously used approaches. In particular, finite-size effects are avoided as each phase is calculated separately; the plasma electrons and volume changes are explicitly taken into account; and arbitrary analytic fits to simulation data as well as particle insertions are avoided. Furthermore, no simulations at “uninteresting” state conditions, i.e., away from the phase coexistence curves, are required, which improves the efficiency of the technique. The method consists of an adaptation of the so-called Gibbs-Duhem integration approach to electron-ion plasmas, where the coexistence curve is determined by direct numerical integration of its underlying Clapeyron equation. The thermodynamics properties of the coexisting phases are evaluated separately using Monte Carlo simulations in the isobaric semigrand canonical ensemble (NPT Δ μ ). We describe this Monte Carlo-based Clapeyron integration method, including its basic physical and numerical principles, our extension to electron-ion plasmas, and our numerical implementation. We illustrate its applicability and benefits with the calculation of the melting curve of dense carbon-oxygen plasmas under conditions relevant for the cores of white dwarf stars and provide analytic fits to implement this new melting curve in white dwarf models. While this work focuses on the liquid-solid phase boundary of dense two-component plasmas, a wider range of physical systems and phase boundaries are within the scope of the Clapeyron integration method, which had until now only been applied to simple model systems of neutral particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Asymptotic Freedom at the Berezinskii-Kosterlitz-Thouless Transition without Fine-Tuning Using a Qubit Regularization

We propose a two-dimensional hard-core loop-gas model as a way to regularize the asymptotically free massive continuum quantum field theory that emerges at the Berezinskii-Kosterlitz-Thouless transition. Without fine-tuning, our model can reproduce the universal step-scaling function of the classical lattice X Y model in the massive phase as we approach the phase transition. This is achieved by lowering the fugacity of Fock-vacuum sites in the loop-gas configuration space to zero in the thermodynamic limit. Some of the universal quantities at the Berezinskii-Kosterlitz-Thouless transition show smaller finite size effects in our model as compared to the traditional X Y model. Our model is a prime example of qubit regularization of an asymptotically free massive quantum field theory in Euclidean space-time and helps understand how asymptotic freedom can arise as a relevant perturbation at a decoupled fixed point without fine-tuning. Published by the American Physical Society 2024

Physics↗
DOE OSTI2021

Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations

Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which provide information on excitation energies and on the interaction of electrons with lattice vibrations. We present a combined computational and experimental study of photoluminescence spectra of defects in diamond and SiC, aimed at assessing the validity of theoretical and numerical approximations used in first-principles calculations, including the use of the Franck-Condon principle and the displaced harmonic oscillator approximation. We focus on prototypical examples of solid state qubits, the divacancy centers in SiC and the nitrogen-vacancy in diamond, and we report computed photoluminescence spectra as a function of temperature that are in very good agreement with the measured ones. As expected we find that the use of hybrid functionals leads to more accurate results than semilocal functionals. Interestingly our calculations show that constrained density functional theory (CDFT) and time-dependent hybrid DFT perform equally well in describing the excited state potential energy surface of triplet states; our findings indicate that CDFT, a relatively cheap computational approach, is sufficiently accurate for the calculations of photoluminescence spectra of the defects studied here. Finally, we find that only by correcting for finite-size effects and extrapolating to the dilute limit can one obtain a good agreement between theory and experiment. Our results provide a detailed validation protocol of first-principles calculations of photoluminescence spectra, necessary both for the interpretation of experiments and for robust predictions of the electronic properties of point defects in semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stability, metallicity, and magnetism in niobium silicide nanofilms

Modern superconducting qubits based on two-dimensional (2D) transmons typically involve the growth of Nb thin films on high-resistivity Si substrates. Since imperfections at the Nb-Si heterointerface have been implicated as a source of two-level systems that limit quantum coherence times, detailed characterization and understanding of niobium silicide interfacial layers are critical to improving superconducting qubit technology. While bulk binary intermetallic niobium silicide phases are well understood, the thermodynamic phase stability and properties of ultrathin niobium silicides, such as those found at the Nb-Si heterointerface in 2D transmons, have not yet been explored. Here, we report finite-sized effects for ultrathin niobium silicide films using density functional theory calculations and predict nanoscale stabilization of Nb 6 Si 5 over the bulk α-Nb 5 Si 3 phase. This result is consistent with our experimental observations of a niobium silicide interfacial layer between a sputtered Nb thin film and the underlying Si substrate. Furthermore, our calculations show that Nb 6 Si 5 nanofilms are nonmagnetic, making them superior to nanofilms of α-Nb 5 Si 3 that exhibit antiferromagnetic correlations detrimental to long coherence times in superconducting qubits. Furthermore, by providing atomic-scale insight into niobium silicide nanofilms, this paper can help guide ongoing efforts to optimize Nb-Si heterointerfaces for long coherence times in superconducting qubits.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High-order cumulants and correlation functions near the critical point from molecular dynamics

We present a systematic investigation of particle-number fluctuations in the crossover region near the critical end point of a first-order phase transition using molecular dynamics simulations of the classical Lennard-Jones fluid. We extend our prior studies to third- and fourth-order cumulants in both coordinate- and momentum-space acceptances and integrated correlation functions (factorial cumulants). We find that, even near the critical point, non-Gaussian cumulants equilibrate on timescales comparable to those of the second-order cumulants, but show stronger finite-size effects. The presence of interactions and of the critical point leads to strong deviations of the cumulants from the ideal-gas baseline in coordinate space; these deviations are expected to persist in momentum space in the presence of collective expansion. In particular, the kurtosis becomes strongly negative, κσ 2 ≪ − 1 , on the crossover side of the critical point. However, this signal is significantly diluted once an efficiency cut used to distinguish protons from baryons is applied, leading to |κσ 2 | ≲ 1 even in the presence of the critical point. We discuss our results in the context of ongoing measurements of proton-number cumulants in heavy-ion collisions in RHIC-BES-II.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

The proton charge radius extracted from the initial-state radiation experiment at MAMI

Abstract We report on a comprehensive reinterpretation of the existing cross-section data for elastic electron-proton scattering obtained by the initial-state radiation technique, resulting in a significantly improved accuracy of the extracted proton charge radius. By refining the external energy corrections we have achieved an outstanding description of the radiative tail, essential for a detailed investigation of the proton finite-size effects on the measured cross sections. This development, together with a novel framework for determining the radius, based on a regression analysis of the cross sections employing a polynomial model for the form factor, led us to a new value for the charge radius, which is $$(0.878 \pm 0.011_\mathrm {stat.}\pm 0.031_\mathrm {sys.}\pm 0.002_\mathrm {mod.})\,\mathrm {fm}$$ ( 0.878 ± 0 . 011 stat . ± 0 . 031 sys . ± 0 . 002 mod . ) fm

Physics↗
DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗