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At least 1,423 records · Page 79
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DOE OSTI2019

Modeling Mesoscale Processes of Scalable Synthesis (Final Report)

The main objective of the center is to develop tools that can help for the understanding of equilibrium and non-equilibrium properties of nanoparticles in aqueous electrolytes. To achieve this goal, we need to develop new computational methodologies that can integrate molecular level description such as the electronic structure analysis to mesoscale description such as generalized hydrodynamics. The challenge is to develop systematic coarse graining techniques that can adaptively choose the level of description needed for the particular task. For example, if bonding breaking is involved, then one should use appropriate models from quantum mechanics to accurately model the time scale and molecular mechanism for the breaking process. However, to model transport process or the process of self-assembly, much less detailed models can be used. There are two main components to this task. One is to develop accurate models that bridge different levels of description. The classical example is the QM/MM model that bridges quantum mechanics and molecular mechanics for studying chemical reactions of large molecules. This work was awarded the Nobel prize this year. For our purpose, we also need to develop methods that bridge molecular and continuum levels of description. Another main task is to develop systematic coarse-graining methods that can give rise to accurate mesoscale and macroscale models, starting from more detailed models at the atomic or molecular scale. None of these ideas are new. By now they have been fashionable topics for quite some time. But neither problem is satisfactorily resolved. The main problem is that uncontrolled approximations are used. As a result, we have very little idea about the validity and accuracy of these models. The main purpose of the center is to exploit the Mori-Zwanzig formalism to achieve the goals stated above. The Mori-Zwanzig formalism is a general tool for eliminating degrees of freedom from existing models. What is attractive about this formalism is its generality. The flip side is that it is also somewhat of a tautology. In order to make it a practical tool, one has to make approximations and this is where the trouble comes. Instead of focusing on Mori-Zwanzig formalism, the PI proposes to study the closely related renormalization group formalism (RG). Like Mori-Zwanzig, RG is a general strategy for eliminating small scale degrees of freedom in a model. Unlike Mori-Zwanzig, RG has the advantage that at least for some problems, one can write a PDE (partial differential equation) type of model for the exact RG flow, without any approximation. This gives us a solid starting point for discussing and analyzing approximations. The PI studied approximate RG flows for turbulent diffusion and related problems. However, extending it to more practical problems proved to be hard. The second line that the PI has pursued is to develop special numerical algorithms for studying particularly important events for dynamics processes in meso-scale systems. The PI succeeded in doing so for the problem of understanding phase transition in metallic systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Simulation of electronic structure is one of the most promising applications on noisy intermediate-scale quantum (NISQ) era devices. However, NISQ devices suffer from a number of challenges like limited qubit connectivity, short coherence times, and sizable gate error rates. Thus, desired quantum algorithms should require shallow circuit depths and low qubit counts to take advantage of these devices. Here, we attempt to reduce quantum resource requirements for molecular simulations on a quantum computer while maintaining the desired accuracy with the help of classical quantum chemical theories of canonical transformation and explicit correlation. In this work, compact ab initio Hamiltonians are generated classically, in the second quantized form, through an approximate similarity transformation of the Hamiltonian with (a) an explicitly correlated two-body unitary operator with generalized pair excitations that remove the Coulombic electron–electron singularities from the Hamiltonian and (b) a unitary one-body operator to efficiently capture the orbital relaxation effects required for accurate description of the excited states. The resulting transcorrelated Hamiltonians are able to describe both the ground and the excited states of molecular systems in a balanced manner. Using the variational quantum eigensolver (VQE) method based on the unitary coupled cluster with singles and doubles (UCCSD) ansatz and only a minimal basis set (ANO-RCC-MB), we demonstrate that the transcorrelated Hamiltonians can produce ground state energies comparable to the reference CCSD energies with the much larger cc-pVTZ basis set. This leads to a reduction in the number of required CNOT gates by more than 3 orders of magnitude for the chemical species studied in this work. Furthermore, using the quantum equation of motion (qEOM) formalism in conjunction with the transcorrelated Hamiltonian, we are able to reduce the deviations in the excitation energies from the reference EOM-CCSD/cc-pVTZ values by an order of magnitude. In conclusion, the transcorrelated Hamiltonians developed here are Hermitian and contain only one- and two-body interaction terms and thus can be easily combined with any quantum algorithm for accurate electronic structure simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Tuning the Redox Activity of Metal–Organic Frameworks for Enhanced, Selective O 2 Binding: Design Rules and Ambient Temperature O 2 Chemisorption in a Cobalt–Triazolate Framework

Metal–organic frameworks (MOFs) with coordinatively unsaturated metal sites are appealing as adsorbent materials due to their tunable functionality and ability to selectively bind small molecules. Through the use of computational screening methods based on periodic density functional theory, we investigate O 2 and N 2 adsorption at the coordinatively unsaturated metal sites of several MOF families. A variety of design handles are identified that can be used to modify the redox activity of the metal centers, including changing the functionalization of the linkers (replacing oxido donors with sulfido donors), anion exchange of bridging ligands (considering μ-Br – , μ-Cl – , μ-F – , μ-SH – , or μ-OH – groups), and altering the formal oxidation state of the metal. As a result, we show that it is possible to tune the O 2 affinity at the open metal sites of MOFs for applications involving the strong and/or selective binding of O 2 . In contrast with O 2 adsorption, N 2 adsorption at open metal sites is predicted to be relatively weak across the MOF dataset, with the exception of MOFs containing synthetically elusive V 2+ open metal sites. As one example from the screening study, we predicted that exchanging the μ-Cl – ligands of M 2 Cl 2 (BBTA) (H 2 BBTA = 1H,5H-benzo(1,2-d:4,5-d')bistriazole) with μ-OH – groups would significantly enhance the strength of O 2 adsorption at the open metal sites without a corresponding increase in the N 2 affinity. Experimental investigation of Co 2 Cl 2 (BBTA) and Co 2 (OH) 2 (BBTA) confirms that the former exhibits weak physisorption of both N 2 and O 2 , whereas the latter is capable of chemisorbing O 2 at room temperature in a highly selective manner. The O 2 chemisorption behavior is attributed to the greater electron-donating character of the μ-OH – ligands and the presence of H-bonding interactions between the μ-OH – bridging ligands and the reduced O 2 adsorbate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quarkonium transport in weakly and strongly coupled plasmas

We report on progress in the nonperturbative understanding of quarkonium dynamics inside a thermal plasma. The time evolution of small-size quarkonium is governed by two-point correlation functions of chromoelectric fields dressed with an adjoint Wilson line, known in this context as generalized gluon distributions (GGDs). The GGDs have been calculated in both weakly and strongly coupled plasmas by using perturbative and holographic methods. Strikingly, the results of our calculations for a strongly coupled plasma indicate that the quarkonium dissociation and recombination rates vanish in the transport descriptions that assume quarkonium undergoes Markovian dynamics. However, this does not imply that the dynamics is trivial. As a starting point to explore the phenomenological consequences of the result at strong coupling, we show a calculation of the Y(1 S ) formation probability in time-dependent perturbation theory. This is a first step towards the development of a transport formalism that includes non-Markovian effects, which, depending on how close the as of yet undetermined nonperturbative QCD result of the GGDs is to the strongly coupled N = 4 SYM result, could very well dominate over the Markovian ones in quark-gluon plasma produced at RHIC and the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

A CMB GIBBS SAMPLER FOR LOCALIZED SECONDARY ANISOTROPIES

In addition to primary fluctuations, cosmic microwave background (CMB) temperature maps contain a wealth of additional information in the form of secondary anisotropies. However, secondary effects that can be identified with individual objects, such as the thermal and kinetic Sunyaev–Zel’dovich (TSZ–KSZ) effects due to galaxy clusters, are difficult to unambiguously disentangle from foreground contamination and the primary CMB. We develop a Bayesian formalism to rigorously characterize anisotropies that are localized on the sky, taking the TSZ and KSZ effects as an example. Using a Gibbs sampling scheme, we are able to efficiently sample from the joint posterior distribution for a multi-component model of the sky with many thousands of correlated physical parameters. The posterior can then be exactly marginalized to estimate the properties of the secondary anisotropies, fully taking into account degeneracies with the other signals in the CMB map. We show that this method is computationally tractable using a simple implementation based on the existing Commander component separation code and discuss how other types of secondary anisotropy can be accommodated within our framework.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Squeezed bispectrum in the δ N formalism: local observer effect in field space

The prospects of future galaxy surveys for non-Gaussianity measurements call for the development of robust techniques for computing the bispectrum of primordial cosmological perturbations. In this paper, we propose a novel approach to the calculation of the squeezed bispectrum in multiple-field inflation. With use of the δ N formalism, our framework sheds new light on the recently pointed out difference between the squeezed bispectrum for global observers and that for local observers, while allowing one to calculate both. For local observers in particular, the squeezed bispectrum is found to vanish in single-field inflation. Furthermore, our framework allows one to go beyond the near-equilateral ('small hierarchy') limit, and to automatically include intrinsic non-Gaussianities that do not need to be calculated separately. The explicit computational programme of our method is given and illustrated with a few examples.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Informing climate models with rapid chamber measurements of forest carbon uptake

Models predicting ecosystem carbon dioxide (CO 2 ) exchange under future climate change rely on relatively few real-world tests of their assumptions and outputs. Here, we demonstrate a rapid and cost-effective method to estimate CO 2 exchange from intact vegetation patches under varying atmospheric CO 2 concentrations.We find that net ecosystem CO 2 uptake (NEE) in a boreal forest rose linearly by 4.7 0.2% of the current ambient rate for every 10 ppm CO 2 increase, with no detectable influence of foliar biomass, season, or nitrogen (N) fertilization. The lack of any clear short-term NEE response to fertilization in such an N-limited system is inconsistent with the instantaneous downregulation of photosynthesis formalized in many global models. Incorporating an alternative mechanism with consider-able empirical support diversion of excess carbon to storage compounds into an existing earth system model brings the model output into closer agreement with our field measurements. A global simulation incorporating this modified model reduces a long-standing mismatch between the modeled and observed seasonal amplitude of atmospheric CO 2 . Wider application of this chamber approach would provide critical data needed to further improve modeled projections of biosphere atmosphere CO 2 exchange in a changing climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Nuclear Energy Knowledge and Validation Center (NEKVaC) Needs Workshop Summary Report

The Department of Energy (DOE) has made significant progress developing simulation tools to predict the behavior of nuclear systems with greater accuracy and of increasing our capability to predict the behavior of these systems outside of the standard range of applications. These analytical tools require a more complex array of validation tests to accurately simulate the physics and multiple length and time scales. Results from modern simulations will allow experiment designers to narrow the range of conditions needed to bound system behavior and to optimize the deployment of instrumentation to limit the breadth and cost of the campaign. Modern validation, verification and uncertainty quantification (VVUQ) techniques enable analysts to extract information from experiments in a systematic manner and provide the users with a quantified uncertainty estimate. Unfortunately, the capability to perform experiments that would enable taking full advantage of the formalisms of these modern codes has progressed relatively little (with some notable exceptions in fuels and thermal-hydraulics); the majority of the experimental data available today is the "historic" data accumulated over the last decades of nuclear systems R&D. A validated code-model is a tool for users. An unvalidated code-model is useful for code developers to gain understanding, publish research results, attract funding, etc. As nuclear analysis codes have become more sophisticated, so have the measurement and validation methods and the challenges that confront them. A successful yet cost-effective validation effort requires expertise possessed only by a few, resources possessed only by the well-capitalized (or a willing collective), and a clear, well-defined objective (validating a code that is developed to satisfy the need(s) of an actual user). To that end, the Idaho National Laboratory established the Nuclear Energy Knowledge and Validation Center to address the challenges of modern code validation and to manage the knowledge from past, current, and future experimental campaigns. By pulling together the best minds involved in code development, experiment design, and validation to establish and disseminate best practices and new techniques, the Nuclear Energy Knowledge and Validation Center (NEKVaC or the ‘Center’) will be a resource for industry, DOE Programs, and academia validation efforts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

Modeling a Hypothetical {sup 170}Tm Source for Brachytherapy Applications

Purpose: To perform absorbed dose calculations based on Monte Carlo simulations for a hypothetical {sup 170}Tm source and to investigate the influence of encapsulating material on the energy spectrum of the emitted electrons and photons. Methods: GEANT4 Monte Carlo code version 9.2 patch 2 was used to simulate the decay process of {sup 170}Tm and to calculate the absorbed dose distribution using the GEANT4 Penelope physics models. A hypothetical {sup 170}Tm source based on the Flexisource brachytherapy design with the active core set as a pure thulium cylinder (length 3.5 mm and diameter 0.6 mm) and different cylindrical source encapsulations (length 5 mm and thickness 0.125 mm) constructed of titanium, stainless-steel, gold, or platinum were simulated. The radial dose function for the line source approximation was calculated following the TG-43U1 formalism for the stainless-steel encapsulation. Results: For the titanium and stainless-steel encapsulation, 94% of the total bremsstrahlung is produced inside the core, 4.8 and 5.5% in titanium and stainless-steel capsules, respectively, and less than 1% in water. For the gold capsule, 85% is produced inside the core, 14.2% inside the gold capsule, and a negligible amount (<1%) in water. Platinum encapsulation resulted in bremsstrahlung effects similar to those with the gold encapsulation. The range of the beta particles decreases by 1.1 mm with the stainless-steel encapsulation compared to the bare source but the tissue will still receive dose from the beta particles several millimeters from the source capsule. The gold and platinum capsules not only absorb most of the electrons but also attenuate low energy photons. The mean energy of the photons escaping the core and the stainless-steel capsule is 113 keV while for the gold and platinum the mean energy is 160 keV and 165 keV, respectively. Conclusions: A {sup 170}Tm source is primarily a bremsstrahlung source, with the majority of bremsstrahlung photons being generated in the source core and experiencing little attenuation in the source encapsulation. Electrons are efficiently absorbed by the gold and platinum encapsulations. However, for the stainless-steel capsule (or other lower Z encapsulations) electrons will escape. The dose from these electrons is dominant over the photon dose in the first few millimeter but is not taken into account by current standard treatment planning systems. The total energy spectrum of photons emerging from the source depends on the encapsulation composition and results in mean photon energies well above 100 keV. This is higher than the main gamma-ray energy peak at 84 keV. Based on our results, the use of {sup 170}Tm as a brachytherapy source presents notable challenges.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Exact WKB and the quantum Seiberg-Witten curve for 4d $N$ = 2 pure SU(3) Yang-Mills. Abelianization

We investigate the exact WKB method for the quantum Seiberg-Witten curve of 4d N = 2 pure SU(3) Yang-Mills in the language of abelianization. The relevant differential equation is a third-order equation on $\mathbb{CP}^1$ with two irregular singularities. We employ the exact WKB method to study the solutions to such a third-order equation and the associated Stokes phenomena. We also investigate the exact quantization condition for a certain spectral problem. Moreover, exact WKB analysis leads us to consider new Darboux coordinates on a moduli space of flat SL(3,$\mathbb{C}$)-connections. In particular, in the weak coupling region we encounter coordinates of the higher length-twist type generalizing Fenchel-Nielsen coordinates. The Darboux coordinates are conjectured to admit asymptotic expansions given by the formal quantum periods series and we perform numerical analysis supporting this conjecture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Deformations, relaxation, and broken symmetries in liquids, solids, and glasses: A unified topological field theory

Here, we combine hydrodynamic and field theoretic methods to develop a general theory of phonons as Goldstone bosons in crystals, glasses, and liquids based on nonaffine displacements and the consequent Goldstone phase relaxation. We relate the conservation, or lack thereof, of specific higher-form currents with properties of the underlying deformation field—nonaffinity—which dictates how molecules move under an applied stress or deformation. In particular, the single-valuedness of the deformation field is associated with conservation of higher-form charges that count the number of topological defects. Our formalism predicts, from first principles, the presence of propagating shear waves above a critical wave vector in liquids, thus giving a formal derivation of the phenomenon in terms of fundamental symmetries. The same picture provides also a theoretical explanation of the corresponding “positive sound dispersion” phenomenon for longitudinal sound. Importantly, accordingly to our theory, the main collective relaxation timescale of a liquid or a glass (known as the α relaxation for the latter) is given by the phase relaxation time, which is not necessarily related to the Maxwell time. Finally, we build a nonequilibrium effective action using the in-in formalism defined on the Schwinger-Keldysh contour, that further supports the emerging picture. In summary, our work suggests that the fundamental difference between solids, fluids, and glasses has to be identified with the associated generalized higher-form global symmetries and their topological structure, and that the Burgers vector for the displacement fields serves as a suitable topological order parameter distinguishing the solid (ordered) phase and the amorphous ones (fluids, glasses).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Single-shot local measurement of terahertz correlated second harmonic generation in laser air plasma filaments

We present a single-shot detection method of terahertz correlated second harmonic generation in plasma-based sources by directly mixing an optical probe into femtosecond laser-induced plasma filaments in air. Furthermore, the single-shot second harmonic trace is obtained by measuring a second harmonic generation on a conventional CCD with a spatiotemporally distorted probe beam. The system shows a spectrometer resolution of 22 fs/pixel on the CCD and a true resolution on the order of the probe pulse duration. With considerable THz peak electric field strength, this formalism can open the door to single-shot THz detection without bandwidth limitations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

The 2016 Edition of the ICSBEP Handbook

Over the past several decades, numerous experiments have been performed worldwide to support criticality safety. These experiments represent a significant investment in infrastructure, expertise, and cost, and are valuable resources of data for present and future research. These valuable assets provide the basis for recording, development, and validation of methods and nuclear data. If the experimental data are lost, the high cost to repeat many of these measurements may be prohibitive. The International Criticality Safety Benchmark Evaluation Project (ICSBEP) was established to: 1. Identify a comprehensive set of critical benchmark data and, to the extent possible, verify the data; 2. Evaluate the data and quantify overall uncertainties through various types of sensitivity analyses; 3. Compile the data into a standardized format; 4. Perform calculations of each experiment with standard criticality safety codes; and 5. Formally document the work into a single source of verified benchmark critical data. Annually, contributors from around the world continue to collaborate in the evaluation and review of select benchmark experiments for inclusion in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP Handbook). Further information regarding the ICSBEP, including highlighted criticality safety benchmark evaluations, can be found in the September and October 2003 editions of Nuclear Science and Engineering. Several new evaluations have been prepared for inclusion in the September 2016 edition of the ICSBEP Handbook. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Pauli potential formalism at finite temperature

At zero temperature, the Pauli potential—the functional derivative of the Pauli kinetic energy density functional—is the key to the accuracy of the orbital-free density functional theory (OFDFT) as it is supposed to capture all the effects associated with the Pauli exclusion principle. Here, we extend this concept to finite temperature by defining Pauli free energy and the modified Pauli free energy, both representing the natural generalizations of the Pauli term from zero- T to finite- T . We discuss their physical interpretation, the mathematical nuances, and the applicability, arguing that the modified Pauli potential should be used as an extension of the zero- T counterpart within the OF-DFT framework. Through analytical and numerical methods, we then analyze some of the exact properties concerning the modified Pauli free- and kinetic-energy terms and examine the temperature dependence of the modified Pauli potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

One-nucleon-induced nonmesonic hypernuclear decay in laboratory coordinates

We present a formalism for the computation of one-nucleon-induced nonmesonic weak hypernuclear decay rates in laboratory coordinates, within an independent-particle shell model framework, with a view to its generalization to the case of two-nucleon-induced transitions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Non-stochastic matrix Schrödinger equation for open systems

We propose an extension of the Schrödinger equation for a quantum system interacting with environment. This extension describes dynamics of a collection of auxiliary wavefunctions organized as a matrix m, from which the system density matrix can be reconstructed as ρ{sup ^}=mm{sup †}. We formulate a compatibility condition, which ensures that the reconstructed density satisfies a given quantum master equation for the system density. The resulting non-stochastic evolution equation preserves positive-definiteness of the system density and is applicable to both Markovian and non-Markovian system-bath treatments. Our formalism also resolves a long-standing problem of energy loss in the time-dependent variational principle applied to mixed states of closed systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A reanalysis of a strong-flow gyrokinetic formalism

We reanalyse an arbitrary-wavelength gyrokinetic formalism [A. M. Dimits, Phys. Plasmas 17, 055901 (2010)], which orders only the vorticity to be small and allows strong, time-varying flows on medium and long wavelengths. We obtain a simpler gyrocentre Lagrangian up to second order. In addition, the gyrokinetic Poisson equation, derived either via variation of the system Lagrangian or explicit density calculation, is consistent with that of the weak-flow gyrokinetic formalism [T. S. Hahm, Phys. Fluids 31, 2670 (1988)] at all wavelengths in the weak flow limit. The reanalysed formalism has been numerically implemented as a particle-in-cell code. An iterative scheme is described which allows for numerical solution of this system of equations, given the implicit dependence of the Euler-Lagrange equations on the time derivative of the potential.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Heavy quarkonium suppression in a fireball

The dissociation of heavy quarkonium seen in heavy-ion collisions is a phenomena that allows to extract information of the produced thermal medium. This was believed to be due to the screening of the static potential but recently perturbative computations and some lattice studies have pointed out the possibility of having an imaginary part of the potential that would also contribute to dissociation. In recent years a program to study heavy quarkonium with the use of non-relativistic effective field theories (EFTs) has been started, this allows to make the computations in a more systematic way by defining a more suitable power counting and making it more difficult to miss necessary resummations. However until now these studies have been done assuming thermal equilibrium. In this work we will discuss what happens in the EFT formalism when heavy quarkonium is in a medium that is not in thermal equilibrium and what is the expected suppression when a medium with a time dependent effective temperature that follows Bjorken evolution is considered. This will be done adapting previous results from different temperature regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗