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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Stability analysis of Monte Carlo burnup calculation based on PWR fuel rods

The existing Monte Carlo burnup algorithms may give some unstable results when using multiple burnable cells during burnup calculations. A very small time step is required to maintain the stability of the system, which pose some limits for the realistic applications. In this paper, we firstly repeat the instability issue by using a Monte Carlo code based on a typical PWR fuel rod model. Then, a theoretical stability analysis was carried out by using the perturbation theory in order to get a better understanding about the property of system stability. We determine a perturbation matrix which relates some main influence factors, such as the time step and the height of fuel rod, it can help people estimate the stability of burnup calculation system and the results are quantitatively consistent with the Monte Carlo code. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2012

Cylindrical effects on Richtmyer-Meshkov instability for arbitrary Atwood numbers in weakly nonlinear regime

When an incident shock collides with a corrugated interface separating two fluids of different densities, the interface is prone to Richtmyer-Meshkov instability (RMI). Based on the formal perturbation expansion method as well as the potential flow theory, we present a simple method to investigate the cylindrical effects in weakly nonlinear RMI with the transmitted and reflected cylindrical shocks by considering the nonlinear corrections up to fourth order. The cylindrical results associated with the material interface show that the interface expression consists of two parts: the result in the planar system and that from the cylindrical effects. In the limit of the cylindrical radius tending to infinity, the cylindrical results can be reduced to those in the planar system. Our explicit results show that the cylindrical effects exert an inward velocity on the whole perturbed interface, regardless of bubbles or spikes of the interface. On the one hand, outgoing bubbles are constrained and ingoing spikes are accelerated for different Atwood numbers (A) and mode numbers k'. On the other hand, for ingoing bubbles, when |A|k'{sup 3/2} Less-Than-Or-Equivalent-To 1, bubbles are considerably accelerated especially at the small |A| and k'; otherwise, bubbles are decelerated. For outgoing spikes, when |A|k' Greater-Than-Or-Equivalent-To 1, spikes are dramatically accelerated especially at large |A| and k'; otherwise, spikes are decelerated. Furthermore, the cylindrical effects have a significant influence on the amplitudes of the ingoing spike and bubble for large k'. Thus, it should be included in applications where the cylindrical effects play a role, such as inertial confinement fusion ignition target design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Thermodynamic perturbation theory for associating fluids confined in a one-dimensional pore

In this paper, a new theory is developed for the self-assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the low dimensional space results in orientationally ordered associated clusters. This local order enhances association due to a decrease in orientational entropy. Unlike bulk 3D fluids which are orientationally homogeneous, association in 1D necessitates the self-consistent calculation of the orientational distribution function. To test the new theory, Monte Carlo simulations are performed and the theory is found to be accurate. It is also shown that the traditional treatment in first order perturbation theory fails to accurately describe this system. The theory developed in this paper may be used as a tool to study hydrogen bonding of molecules in 1D zeolites as well as the hydrogen bonding of molecules in carbon nanotubes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

ANALYSIS OF CHARACTERISTIC PARAMETERS OF LARGE-SCALE CORONAL WAVES OBSERVED BY THE SOLAR-TERRESTRIAL RELATIONS OBSERVATORY/EXTREME ULTRAVIOLET IMAGER

The kinematical evolution of four extreme ultraviolet waves, well observed by the Extreme Ultraviolet Imager on board the Solar-Terrestrial Relations Observatory (STEREO), is studied by visually tracking wave fronts as well as by a semi-automatized perturbation profile method, which leads to results matching each other within the error limits. The derived mean velocities of the events under study lie in the range of 220-350 km s{sup -1}. The fastest of the events (2007 May 19) reveals a significant deceleration of {approx} - 190 m s{sup -2}, while the others are consistent with a constant velocity during wave propagation. The evolution of maximum-intensity values reveals initial intensification of 20%-70% and decays to original levels within 40-60 minutes, while the widths at half-maximum and full-maximum of the perturbation profiles broaden by a factor of two to four. The integral below the perturbation profile remains basically constant in two cases, while it shows a decrease by a factor of three to four in the other two cases. From the peak perturbation amplitudes, we estimate the corresponding magnetosonic Mach numbers M{sub ms}, which range from 1.08-1.21. The perturbation profiles reveal three distinct features behind the propagating wave fronts: coronal dimmings, stationary brightenings, and rarefaction regions. All features appear after the wave passage and only slowly fade away. Our findings indicate that the events under study are weak-shock fast-mode magnetohydrodynamic waves initiated by the CME lateral expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

What causes the spread of model projections of ocean dynamic sea-level change in response to greenhouse gas forcing?

Abstract Sea levels of different atmosphere–ocean general circulation models (AOGCMs) respond to climate change forcing in different ways, representing a crucial uncertainty in climate change research. We isolate the role of the ocean dynamics in setting the spatial pattern of dynamic sea-level ( ζ ) change by forcing several AOGCMs with prescribed identical heat, momentum (wind) and freshwater flux perturbations. This method produces a ζ projection spread comparable in magnitude to the spread that results from greenhouse gas forcing, indicating that the differences in ocean model formulation are the cause, rather than diversity in surface flux change. The heat flux change drives most of the global pattern of ζ change, while the momentum and water flux changes cause locally confined features. North Atlantic heat uptake causes large temperature and salinity driven density changes, altering local ocean transport and ζ . The spread between AOGCMs here is caused largely by differences in their regional transport adjustment, which redistributes heat that was already in the ocean prior to perturbation. The geographic details of the ζ change in the North Atlantic are diverse across models, but the underlying dynamic change is similar. In contrast, the heat absorbed by the Southern Ocean does not strongly alter the vertically coherent circulation. The Arctic ζ change is dissimilar across models, owing to differences in passive heat uptake and circulation change. Only the Arctic is strongly affected by nonlinear interactions between the three air-sea flux changes, and these are model specific.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

The interaction between hexagonal boron nitride and water from first principles

The use of hexagonal boron nitride (h-BN) in microfluidic and nanofluidic applications requires a fundamental understanding of the interaction between water and the h-BN surface. A crucial component of the interaction is the binding energy, which is sensitive to the treatment of electron correlation. In this work, we use state of the art quantum Monte Carlo and quantum chemistry techniques to compute the binding energy. Compared to high-level many-body theory, we found that the second-order Møller-Plesset perturbation theory captures the interaction accurately and can thus be used to develop force field parameters between h-BN and water for use in atomic scale simulations. On the contrary, density functional theory with standard dispersion corrections tends to overestimate the binding energy by approximately 75%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Unraveling halide hydration: A high dilution approach

The hydration properties of halide aqua ions have been investigated combining classical Molecular Dynamics (MD) with Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. Three halide-water interaction potentials recently developed [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)], along with three plausible choices for the value of the absolute hydration free energy of the proton (ΔG{sub hyd}{sup ⊖}[H{sup +}]), have been checked for their capability to properly describe the structural properties of halide aqueous solutions, by comparing the MD structural results with EXAFS experimental data. A very good agreement between theory and experiment has been obtained with one parameter set, namely L{sub E}, thus strengthening preliminary evidences for a ΔG{sub hyd}{sup ⊖}[H{sup +}] value of −1100 kJ mol{sup −1} [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)]. The Cl{sup −}, Br{sup −}, and I{sup −} ions have been found to form an unstructured and disordered first hydration shell in aqueous solution, with a broad distribution of instantaneous coordination numbers. Conversely, the F{sup −} ion shows more ordered and defined first solvation shell, with only two statistically relevant coordination geometries (six and sevenfold complexes). Our thorough investigation on the effect of halide ions on the microscopic structure of water highlights that the perturbation induced by the Cl{sup −}, Br{sup −}, and I{sup −} ions does not extend beyond the ion first hydration shell, and the structure of water in the F{sup −} second shell is also substantially unaffected by the ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Quantum many-body linear algebra, Hamiltonian moments, and a coupled-cluster inspired framework

Here, we propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspired framework to produce approximate Hamiltonian moments and demonstrate its application in various linear algebra algorithms for ground state estimation. Through numerical examples, we illustrate the difference between the ground-state energies arising from quantum many-body linear algebra and those from the analogous many-body perturbation theory. Our results support the general idea of designing quantum many-body approximations outside of perturbation theory, providing a route to new algorithms and approximations.

Algorithms and data structure↗
DOE OSTI2011

Optimized perturbation theory for charged scalar fields at finite temperature and in an external magnetic field

Symmetry restoration in a theory of a self-interacting charged scalar field at finite temperature and in the presence of an external magnetic field is examined. The effective potential is evaluated nonperturbatively in the context of the optimized perturbation theory method. It is explicitly shown that in all ranges of the magnetic field, from weak to large fields, the phase transition is second order and that the critical temperature increases with the magnetic field. In addition, we present an efficient way to deal with the sum over the Landau levels, which is of interest especially in the case of working with weak magnetic fields.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions

We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of the recently proposed CCSDT(Q–n) quadruples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the prominent CCSDT(Q) and ΛCCSDT(Q) models. From a comparison of the models in terms of their recovery of total CC singles, doubles, triples, and quadruples (CCSDTQ) energies, we find that the performance of the CCSDT(Q–n) models is independent of the reference used (unrestricted or restricted (open-shell) Hartree-Fock), in contrast to the CCSDT(Q) and ΛCCSDT(Q) models, for which the accuracy is strongly dependent on the spin of the molecular ground state. By further comparing the ability of the models to recover relative CCSDTQ total atomization energies, the discrepancy between them is found to be even more pronounced, stressing how a balanced description of both closed- and open-shell species—as found in the CCSDT(Q–n) models—is indeed of paramount importance if any perturbative CC model is to be of chemical relevance for high-accuracy applications. In particular, the third-order CCSDT(Q–3) model is found to offer an encouraging alternative to the existing choices of quadruples models used in modern computational thermochemistry, since the model is still only of moderate cost, albeit markedly more costly than, e.g., the CCSDT(Q) and ΛCCSDT(Q) models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Limits on semiclassical fluctuations in the primordial universe

We place limits on semiclassical fluctuations that might be present in the primordial perturbation spectrum. These can arise if some signatures of pre-inflationary features survive the expansion, or could be created by whatever mechanism ends inflation. We study two possible models for such remnant fluctuations, both of which break the isotropy of CMB on large scales. We first consider a semiclassical fluctuation in one Fourier mode of primordial perturbations. The second scenario we analyze is a semiclassical Gaussian bump somewhere in space. These models are tested with the seven-year WMAP data using a Markov Chain Monte Carlo Bayesian analysis, and we place limits on these fluctuations. The upper bound for the amplitude of a fluctuation in a single Fourier mode is a ≤ 10{sup −4}, while for the Gaussian bump a ≤ 10{sup −3}.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Scattering of electromagnetic waves from a periodic surface with random roughness

Equations for the scattering of electromagnetic waves from a randomly perturbed periodic surface have been formulated using the extended boundary condition method and solved using the small perturbation method. Surface currents and scattered fields are solved for up to the second order. The results indicate that as the correlation length of the random roughness increases, the bistatic scattering patterns of the scattered fields show several beams associated with each Bragg diffraction direction of the periodic surface. The beam shape becomes broader with smaller correlation length. Results obtained using the Kirchhoff approximation are found to agree well with the present results for the hh and vv polarized backscattering coefficients for small angles of incidence.

Yueh, H. A.↗
DOE OSTI2016

A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation

This work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov [Polym. Sci., Ser. A 49(6), 745–756 (2007)] to a square-well chain. Using the thermodynamic perturbation theory, an additional term is proposed that describes the effect of perturbing the chain of square well spheres by a non-additive parameter. In order to validate this development, NPT Monte Carlo simulations of thermodynamic and structural properties of the non-additive square well for a pure chain and a binary mixture of chains are performed. Good agreements are observed between the compressibility factors originating from the theory and those from molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation

In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity (system energy is non-pairwise additive). We include both steric hindrance and ring formation such that the equation of state is bond angle dependent. Here, the bond angle is the angle separating the centers of the two association sites. As a test, new Monte Carlo simulations are performed, and the theory is found to accurately predict the internal energy as well as the distribution of associated clusters as a function of bond angle.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Introducing the embedded random phase approximation: H 2 dissociative adsorption on Cu(111) as an exemplar

The random phase approximation (RPA) as a means of treating electron correlation recently has been shown to outperform standard density functional theory (DFT) approximations in a variety of cases. However, the computational cost of the RPA is substantially more than DFT, especially when aiming to study extended surfaces. Properly accounting for sufficient surface ensemble size, Brillouin zone sampling, and vacuum separation of periodic images in standard periodic-planewave-based DFT code raises the cost to achieve converged results. Here, we show that sub-system embedding schemes enable use of the RPA for modeling heterogeneous reactions at reduced computational cost. Further, we explore two different embedded RPA (emb-RPA) approaches, periodic emb-RPA and cluster emb-RPA. We use the (experimentally and theoretically) well-studied H 2 dissociative adsorption on Cu(111) as our exemplar, and first perform full periodic RPA calculations as a benchmark. The full RPA results match well the semi-empirical barrier fit to experimental observables and others derived from high-level computations, e.g., from recent embedded n-electron valence second order perturbation theory [Zhao et al., J. Chem. Theory Comput. 16(11), 7078–7088 (2020)] and quantum Monte Carlo [Doblhoff-Dier et al., J. Chem. Theory Comput. 13(7), 3208–3219 (2017)] simulations. Among the two emb-RPA approaches tested, the cluster emb-RPA accurately reproduces the energy profile (maximum error of 50 meV along the reaction pathway) while reducing the computational cost by approximately two orders of magnitude. We therefore expect that the embedded cluster approach will enable wider RPA implementation in heterogeneous catalysis.

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

Lateral pressure profile in lipid membranes with curvature: Analytical calculation

An analytical expression is obtained for the lateral pressure profile in the hydrophobic part of a lipid bilayer of finite curvature. Calculations are carried out within a microscopic model of a lipid bilayer, according to which the energy of a lipid chain represents the energy of a flexible string of finite thickness and the interaction between lipid chains is considered as a steric (entropic) repulsion. This microscopic model allows one to obtain an expression for the distribution of lateral pressure in membranes with given curvature if one considers the bending of a membrane as a small deviation from a flat conformation and applies perturbation theory in the small parameter L{sub 0}J, where L{sub 0} is the hydrophobic thickness of a monolayer and J is the mean curvature of the lipid bilayer. The resulting pressure profile depends on the microscopic parameters of the lipid chain: the bending modulus of the lipid chain, incompressible area per lipid chain, and the thickness of a flat monolayer. The coefficient of entropic repulsion between lipids is calculated self-consistently. The analytical results obtained for the lateral pressure distribution are in qualitative agreement with molecular dynamic simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗