Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “potential theory”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

BioPhotovoltaics: New paradigm towards high-efficiency and high-stability cells

In this project, we demonstrated significant progress in the development of Bio-Photovoltaic (BioPV) technology, with a particular focus on the transition from the initial success with Artemisinin (ART) to the development of the E1 compound. This journey began with the exploration of less conformationally restricted analogs of ART, leading to the discovery of E1. The initial success in the first quarter with ART set a precedent for the project, guiding our approach in molecular selection and design. Our computational studies provided a solid rationale for selecting specific biomolecules, with density functional theory calculations revealing the potential of certain molecules to form beneficial interactions with perovskite. This was a crucial step in narrowing down the candidate molecules from a broader selection. Subsequently, our approach involved simplifying these molecules to refine their properties and enhance their performance in bioPV applications. The ART-MAPbI3 films, for example, showcased not only high carrier mobility and hydrophobicity but also a significant increase in PCE. The evolution from ART to E1 was marked by a thorough understanding of molecular interactions and their impact on the material’s performance. This progression, from the complexity of lead candidates to the modeling and testing of simplified compounds, has culminated in the development of next-generation biomolecules with vastly improved properties. The link between E1 and ART, through this enhanced understanding, has been compelling and instrumental in achieving the milestones set forth in our project. The success in material and device performance underscores the importance of fundamental molecular design parameters, pointing towards future potential in the field of bioPV technology.

14 SOLAR ENERGY↗
DOE OSTI2024

Machine Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

Metal organic frameworks (MOFs) are a large class of porous materials and have garnered significant interest due to their large surface areas and their tunable physical and chemical properties. Numerous prior studies have been performed to screen large databases of this material class for promising DAC sorbent materials. These studies have often relied on classical model potentials. While density functional theory (DFT) calculations have been shown to be very accurate for modeling the interaction of CO2 with MOFs, such calculations are too computationally demanding for statistically significant adsorption predictions. To overcome this barrier, we developed methods for training models to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption using machine learned force fields (MLFFs). These methods were parametrized based on DFT calculations of CO2 in a flexible MOF and used to predict MOF structural properties as well as CO2 adsorption in several MOFs.

Findley, John↗
DOE OSTI2022

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.

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

Review of recent WEC-Sim (v6.1) advanced features

WEC-Sim (Wave Energy Converter SIMulator) is an opensource software for modeling the motions, loads and power generation of wave energy converters. WEC-Sim performs simulations in the time domain using hydrodynamic coefficients calculated by boundary element method (BEM) frequency-domain potential flow solvers such as WAMIT, NEMOH, Capytaine, or Ansys AQWA. WEC-Sim development is ongoing, including various features, applications, and example cases used to demonstrate potential use-cases to meet the needs of the growing marine energy industry. Through input from a broad user base and an extensive team of developers and collaborators, new features of WEC-Sim are developed to expand the software’s use cases and improve overall functionality. Three new WEC-Sim features highlighted in this paper include updating WEC-Sim to be compatible with MoorDyn Version 2, incorporation of second order excitation loads (quadratic transfer functions) and allowing for dynamically changing hydrodynamics.

13 HYDRO ENERGY↗
DOE OSTI2023

Mu2e - Research & Development

Current efforts are being conducted at Fermi National Laboratory to study potential violations in accepted theory that would otherwise suggest a restructuring of our fundamental understanding of the universe. Mu2e is one of these frontier projects that studies Charged Lepton Flavor Violation (CLFV) which if observed, would suggest physics beyond the Standard Model. Therefore, this note encompasses several projects that contribute to the fruition of Mu2e investigations. Due to the broad range of disciplinary inconsistencies that each project requires, all the work is being presented as a means of justifying contribution to Mu2e. The projects are comprised of a simulation exploring the extinction level of proton pulses after Recycler ring re-bunching by using G4beamline to simulate an 8GeV proton beam interaction with a titanium target, three Cherenkov radiation-based detectors and 2/3-fold and 3/3-fold coincidence rate analysis. Additionally, supplemental work for the implementation of a Micro Telecommunications Computing Architecture (TCA) crate to establish a peak finding algorithm to ensure that the out-of-time beam is less than 10$^{−10}$ fractional level along with single-layer inefficiency analysis on scintillation counters for the Cosmic-Ray Veto (CRV) analysis to ensure the overall inefficiency is 10$^{−4}$. Preliminary results have been achieved for the G4beamline simulation 2/3-fold and 3/3-fold coincidences which are in the order of 10$^{−9}$ and 10$^{−10}$, respectively. Only preliminary results of a triangular counter and four rectangular di-counters for the CRV have been realized. The microTCA crate development is still ongoing.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Mu2e Experiment

The goal of the Mu2e experiment is right in the name. Mu2e (pronounced “mew-to-ee”) is shorthand for “muon to electron.” Scientists are looking for the one-to-one conversion of a particle called the muon into its more familiar relative, the electron. New theories predict this never observed transformation, and Mu2e will be 10,000 times more sensitive than previous attempts to discover it. A successful sighting could hint at undiscovered particles and potentially illuminate a grand unification theory of nature’s four forces. The experiment complements research at the Large Hadron Collider in Europe, potentially clarifying the origins of new particles.

Fermilab, Fermilab↗
DOE OSTI2024

Moduli axions, stabilizing moduli, and the large field swampland conjecture in heterotic M-theory

We compute the F- and D-term potential energy for the dilaton, complex structure, and Kähler moduli of realistic vacua of heterotic M-theory compactified on Calabi-Yau threefolds where, for simplicity, we choose ℎ 1,1 = ℎ 2,1 = 1. However, the formalism is immediately applicable to the “universal” moduli of Calabi-Yau threefolds with ℎ 1,1 = ℎ 1,2 > 1 as well. The F-term potential is computed using the nonperturbative complex structure, gaugino condensate and “world sheet instanton” superpotentials in theories in which the hidden sector contains an anomalous U⁡(1) structure group. The Green-Schwarz anomaly cancellation induces inhomogeneous “axion” transformations for the imaginary components of the dilaton and Kähler modulus—which then produce a D-term potential. V D is a function of the real components of the dilaton and Kähler modulus (s and t) that is minimized and precisely vanishes along a unique line in the s–t plane. Excitations transverse to this line have a mass m anom which is an explicit function of t. The F-term potential energy is then evaluated along the V D = 0 line. For values of t small enough that m anom ≳ M U —where M U is the compactification scale—we plot V F for a realistic choice of coefficients as a function of the Pfaffian parameter p. We find values of p for which V F has a global minimum at negative or zero vacuum density or a metastable minimum with positive vacuum density. In all three cases, the s, t, and associated “axion” moduli are completely stabilized. Finally, we show that, for any of these vacua, the large t behavior of the potential energy satisfies the “large scalar field” Swampland conjecture.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Random magnetic field and the Dirac Fermi surface

In this paper, we study a single two-dimensional Dirac fermion at finite density, subject to a quenched random magnetic field. At low energies and sufficiently weak disorder, the theory maps onto an infinite collection of 1D chiral fermions (associated to each point on the Fermi surface) coupled by a random vector potential. This low-energy theory exhibits an exactly solvable random fixed line, along which we directly compute various disorder-averaged observables without the need for the usual replica, supersymmetry, or Keldysh techniques. We find the longitudinal dc conductivity in the collisionless $\hbar$ω/k B T→∞ limit to be nonuniversal and to vary continuously along the fixed line.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Particle Theory and Cosmology

This project covered theoretical studies in particle physics, particle astrophysics and cosmology, aiming to bridge theoretical models with observable phenomena. The central focus was on exploring innovative mechanisms that could simultaneously address several outstanding puzzles in these areas, including the nature of dark matter, the muon g-2 anomaly, the existence of topologically stable monopoles, the generation of observable gravitational waves from early universe phenomena and high energy cosmic rays. One of the major achievements of this project was the development of models that predict new physics accessible through current and forthcoming experimental setups, both in particle colliders and astrophysical observations. These models have been instrumental in proposing verifiable predictions concerning supersymmetric extensions, the dynamics of cosmic strings and monopoles, and the intricate processes underpinning baryogenesis and reheating post-inflation. In tackling the dark matter conundrum, the project proposed several candidates within extended frameworks, such as light Z' models, pseudo-Goldstone dark matter, and scenarios integrating dark matter with inflationary cosmology. Each model outlined pathways for detection through direct, indirect, and collider search strategies, marking significant strides in the hunt for dark matter. Another cornerstone of the project was the in-depth analysis of inflationary models compliant with the Trans-Planckian Censorship Conjecture, highlighting the compatibility of axion dark matter within such frameworks. This not only provided a coherent picture of early universe cosmology but also delineated clear experimental signatures. The exploration of grand unified theories yielded insights into the potential discovery of monopoles and novel particle configurations at energy scales accessible to current and future colliders. This endeavor expanded the predictive power of these theories, particularly in the context of proton decay and the properties of Higgs-portal dark matter. Throughout the project, significant emphasis was placed on ensuring the theoretical developments were grounded in experimental testability. This led to a series of publications across prestigious journals, each contributing to the vibrant discourse at the intersection of particle physics and cosmology. In summary, this project has elucidated pathways beyond the Standard Model that are ripe for exploration through both ongoing and upcoming experimental efforts. The comprehensive approach adopted herein not only enhances our understanding of the fundamental forces and constituents of the universe but also propels the field towards new frontiers in high-energy physics and cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model

We developed a first-principles machine learning model for the reactive vapor–liquid phase behavior of molten Li 2 CO 3 . The model was trained on ab initio electronic density functional theory data using the Deep Potential (DP) methodology, and its accuracy was evaluated by comparing model predictions of density and viscosity to experimental measurements. Direct coexistence simulations with the DP model over time scales of tens of nanoseconds were used to observe equilibrium dissociation of Li 2 CO 3 into CO 2 residing primarily in the vapor phase and Li 2 O which remains dissolved in the liquid. The simulations covered a range of temperatures, overall system sizes, and vapor-to-liquid volume ratios. Results were analyzed in terms of the observed chemical composition of the liquid and vapor phases, product structure, and CO 2 partial pressures. In addition, we calculated equilibrium constants for the dissociation reaction by assuming ideal-solution behavior for the liquid. As expected on the basis of thermodynamic arguments and prior experiments for this system, the observed partial pressure of CO 2 in the gas phase depends on both the temperature and the ratio of vapor to liquid volumes, while the calculated equilibrium constants only depend on temperature. DP model predictions for the equilibrium constant of the reaction are generally consistent with the available experimental measurements. Furthermore, the present study establishes the validity of the DP methodology for the description of reactive, multiphase equilibria from first principles, with possible applications to many other systems of scientific and technological interest even in the absence of relevant experimental measurements.

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

Studies of Helium Behavior in Uranium Hexafluoride

Several issues have arisen from experimental observations and/or theoretical postulation related to the behavior of helium in uranium hexafluoride (UF 6 ) matrices and how it may impact the ability to use this noble gas to quantify the fill date of the cylinder. A series of experiments was conducted to address several such issues, and the results and implications are reported here. Two issues relate to bias in the helium measurement due to ambient air from extraneous sources such as atmospheric air or from potential holdup in a large, activated alumina chemical trap. These issues are really a question of differential retention of helium versus three other inert gas isotopes (representative of other noble gases found in air) used as a calibration for air in leakage. Discernable bias was not detected in either case. Another issue had to do with helium potentially brought into the cylinder by a liquid UF 6 fill and subsequently released as the material solidifies and/or during storage. The solubility of helium in liquid UF 6 was measured to investigate this theory. The experiment quantified the potential magnitude of the initial helium contribution if present. The final issue was that of retention of helium in solid UF 6 . Investigation of this theory necessitated quantifying both the solubility and the diffusivity of helium in UF 6 . In one experiment, the solubility was measured at cryogenic temperature, allowing quantification of helium in solid UF 6 such as would be found in a cold trap. In a second experiment, transport of helium into and through a macroscopic plug of solid UF 6 was examined. The transport was very slight although apparently detectible. Effectively, only an upper limit to the transport could be determined, but that limit implied that helium holdup in solid UF 6 is a real possibility.

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

Bandgap and electronic structure of CaSiN 2 : Experiment and theory

Abstract We interrogate the electronic properties of the nitridosilicate CaSiN 2 as determined using soft X‐ray absorption and emission spectroscopy, which probe directly the partial electronic density of states. We compare our measurements to full potential, all electron density functional theory (DFT) calculations. Good agreement between experiment and theory is obtained, and the electronic bandgap of CaSiN 2 is determined to be 3.95 ± 0.3 eV, in contrast with our predicted value of 4.78 eV that was calculated using the modified Becke–Johnson exchange‐correlation functional with the DFT framework.

Materials Science↗
DOE OSTI2024

An Ab initio based OH initiated oxidation kinetics of glycerol carbonate: A promising biofuel component

The global energy demand is steadily increasing because of the population explosion and economic growth. Fossil fuels supply around 85 % of global primary energy demand. On one hand, fulfilling the increasing energy demands is a big challenge for the next few decades. On the other hand, the continued burning of fossil fuels leads to higher CO2 emissions, severely impacting global warming. Therefore, the policymakers vow to shift from conventional fuels to renewable resources for economic, environmental, and future energy security reasons. In this context, biofuels from lignocellulosic biomass and/or carbon-neutral fuels produced in the sustainable carbon cycle can close the carbon cycle and reach net zero-carbon emission. Recently, glycerol carbonate has been proposed as a promising fuel or fuel additive for future sustainability. Therefore, we investigated the hydrogen abstraction reactions of glycerol carbonate (GC) by OH radicals using high-level ab initio and variational transition state theory calculations. We mapped out the potential energy surface using the CCSD(T)/cc-pV(D, T)Z//MP2/cc-pVTZ level of theory. Here we used the ab initio parameters to obtain the site-specific rate coefficients by employing the variational transition state theory. We observed that every hydrogen atom in GC displays a unique reactivity with OH radicals. We derived branching ratio of each channel that are difficult to access experimentally. The overall rate coefficients exhibit a strong non-Arrhenius behaviour, which can be represented as: $k^{CVT/SCT}_{ov}$ (T) = 3.39 x 10 -20 x T 2.659 x e$\frac{-750.0 Jmol^{-1}}{RT}$ $\frac{cm^{3}}{molecule s}$ This is the first reported rate data for the glycerol carbonate and OH radicals reaction.

09 BIOMASS FUELS↗
DOE OSTI2023

Gaussian approximation potentials for accurate thermal properties of two-dimensional materials

Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. Here, in this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations.

2D Materials↗
DOE OSTI2022

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion

We report that atomic-scale modeling of thermophysical and defect properties of uranium mononitride (UN) plays an important role in establishing a better understanding and improved models of UN fuel performance. Having an accurate interatomic potential is crucial for generating reliable data at finite temperatures using molecular dynamic simulations. We report a new interatomic potential for UN, based on a combination of many-body and pairwise interactions, a simple form that we later show could be easily adapted to include Xe-U and Xe-N interactions, i.e., generating a U-N-Xe interatomic potential. The potential was fitted to experimental thermal expansion and single crystal elastic constants, as well as Frenkel, Schottky, anti-Schottky, and antisite pair reaction energies from density functional theory (DFT) calculations. Using the potential, we successfully reproduced experimental lattice parameters, thermal expansion, single crystal elastic constants, and temperature dependent heat capacity. The potential also performs reasonably well in reproducing the energy of the aforementioned stoichiometric defect reactions and defect migration barriers calculated using DFT. However, the potential underestimates the energy difference between the tetrahedral and dumbbell uranium interstitials, and a more complex potential form might be needed to overcome this issue. The potential was also used to predict UN single crystal elastic constants and elastic properties at different temperatures, showing that UN becomes softer and more compressible with increasing temperature. We also compare our potential against literature data from previous empirical potentials, demonstrating similar or better behavior depending on the property of interest. To enable the simulation of Xe in UN a Buckingham potential has been fitted to DFT-derived Xe incorporation energies. The potential was then used to determine the activation energy for Xe diffusion due to various Xe-containing defects, with {XeU : VU} exhibiting the lowest activation energy.

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

The complex heavy-quark potential in an anisotropic quark-gluon plasma — Statics and dynamics

We generalize a complex heavy-quark potential model from an isotropic QCD plasma to an anisotropic one by replacing the Debye mass m> D with an anisotropic screening mass depending on the quark pair alignment with respect to the direction of anisotropy. Such an angle-dependent mass is determined by matching the perturbative contributions in the potential model to the exact result obtained in the Hard-Thermal-Loop resummed perturbation theory. An advantage of the resulting potential model is that its angular dependence can be effectively described by using a set of angle-averaged screening masses as proposed in our previous work. Consequently, one could solve a one-dimensional Schrödinger equation with a potential model built by changing the anisotropic screening masses into the corresponding angle-averaged ones, and reproduce the full three-dimensional results for the binding energies and decay widths of low-lying quarkonium bound states to very high accuracy. Finally, turning to dynamics, we demonstrate that the one-dimensional effective potential can accurately describe the time evolution of the vacuum overlaps obtained using the full three-dimensional anisotropic potential. This includes the splitting of different p-wave polarizations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential

Multi-shell fullerenes ”buckyonions ” were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (GAP) Framework [Volker L. Deringer and Gábor Csányi, Phys. Rev. B 95, 094203 (2017)]. Fullerenes formed from seven different system sizes, ranging from 60 ~ 3774 atoms, were considered. The buckyonions are formed by clustering and layering starting from the outermost shell and proceeding inward. Inter-shell cohesion is partly due to interaction between delocalized π electrons protruding into the gallery. The energies of the models were validated ex post facto using density functional codes, VASP and SIESTA , revealing an energy difference within the range of 0.02 - 0.08 eV/atom after conjugate gradient energy convergence of the models was achieved with both methods.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Strong coupling constant and quark masses from lattice QCD

In this paper, we review lattice determinations of the charm- and bottom-quark masses and the strong coupling constant obtained by different methods. We explain how effective field theory approaches, such as Non-Relativistic QCD (NRQCD), potential Non-Relativistic QCD (pNRQCD), Heavy Quark Effective Theory (HQET) and Heavy Meson rooted All- Staggered Chiral Perturbation Theory (HMrASχPT) can help in these determinations. After critically reviewing different lattice results we determine lattice world averages for the strong coupling constant, $α_s(M_Z, N_f=5) = 0.11803^{+0.00047}_{–0.00068}$, as well as for the charm-quark mass, $m_c(m_c, N_f=4) = 1.2735(35)$ GeV, and the bottom-quark mass, $m_b(m_b, N_f=5) = 4.188(10)$ GeV. The above

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗