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DOE OSTI2021

Cost-Performance Trade-off in thermoelectric air conditioning system with graded and constant material properties

Thermoelectric (TE) air cooling is a solid-state technology that has the potential to replace conventional vapor compression-based air conditioning. In this paper, we present a detailed system-level modeling for thermoelectric air conditioning system with position-dependent (graded) and constant material properties. Strategies for design optimization of the system are provided in terms of cost-performance trade-off. Realistic convection heat transfer at both sides of the system are taken into account in our modeling. Here, the effects of convection heat transfer coefficients, air flowrate, and thermoelectric material properties are investigated with varying key parameters such as TE leg thickness, module fill factor, and input current. Both constant material properties and graded properties are considered for the TE materials, and they are compared in terms of the degree of cooling, coefficient of performance (COP), and power consumption. For graded materials, we employ one-dimensional finite element methods to solve the coupled electrical and thermal current equations with arbitrary profile of material properties varying with position along the TE legs. We find that graded materials can enhance the degree of cooling, but only at the expense of COP, compared to the case of constant property materials. With constant material properties of ZT = 1 and relatively low electric current, the power consumption of TE coolers can be lower than those of conventional air conditioners at an equivalent cooling capacity. Considering additional advantages such as demand-flexible operation, low noise, and high scalability, thermoelectric cooling could be a competitive technology for future air conditioning applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Lattice strains and diffraction elastic constants of cubic polycrystals

In situ synchrotron X-ray and neutron diffraction experiments provide a powerful approach to measure lattice strains in bulk polycrystalline materials. They are being increasingly used for quantitative characterization of microscale deformation within and between grains and phases. Here we use a self-consistent micromechanics model to obtain a general analytic solution of the grain-level lattice strains and diffraction elastic constants for a broad class of elastically isotropic polycrystals with cubic crystal symmetry. This analytic solution reveals a direct linear relationship between the reciprocal of the elastic diffraction constant and the orientation index parameter along the direction of any diffraction vector, including tensile loading and transverse directions. The straightforward numerical implementation of this solution provides diffraction elastic constants for 26 representative cubic polycrystals. Finally, analytic solutions of this kind can serve to benchmark in situ diffraction measurements of lattice strains and also facilitate high-throughput studies of microscale stresses and diffraction elastic constants in polycrystalline materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Electrical Conductivities and Association Constants in Dilute Aqueous NdCl 3 Solutions from 298 to 523 K along an Isobar of 25 MPa

Here, electrical measurements were performed in dilute aqueous NdCl 3 solutions from 298 to 523 K along the 25 MPa isobar to obtain limiting conductivities and association constants. The specific conductivity data were estimated using a continuous flow cell and a Markov Chain Monte Carlo (MCMC) correction algorithm. The limiting conductivities for the salts in water were derived by regressing the mean spherical approximation model and speciation analyses based on the MCMC algorithm and the deep earth water model. The limiting conductivities derived from the experimental data were correlated using the Zimmerman-Arcis-Tremaine correlation and agreed well with a predictive correlation proposed by Smolyakov, Anderko, and Lencka. Only the first association constant between neodymium and chloride could be derived at low temperatures (<373 K) due to the apparent large statistical uncertainty of the second association constant. Above 373 K, both association constants could be derived and show a reasonable agreement with Migdisov and Williams-Jones and Gammons et al.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Modeling Equilibrium Solid–Liquid Interfaces under Effective Constant Chemical Potential Using Machine Learning Interatomic Potentials

The chemical potential (μ) of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot maintain constant chemical potential with reference to a targeted concentration or chemical potential under nonequilibrium or dynamic conditions, as solute species can migrate to the interface and deplete (or enrich) the bulk due to solute-interface interactions. In this study, we introduce a simple and computationally efficient approach named iterative quasi-constant chemical potential molecular dynamics (iqCμMD) simulation, which helps simulate targeted molar concentrations of species in solution. iqCμMD overcomes the limitations of conventional MD by adjusting the number of species in the solution to reach a target bulk concentration (chemical potential), which allows simulation of the interface under the bulk conditions comparable to experiment. We demonstrate our approach using machine learning interatomic potential (MLIP)-based MD simulations of the Na 2 SO 4,aq –graphene interface, and to show the transferability of our approach, we also perform classical force field-based MD simulations of NaCl aq –air and NaCl aq –graphite interfaces, which produce comparable results to previous CμMD simulations. Our results also show that the iqCμMD approach efficiently achieves the desired bulk ion concentration within two iterations, and by utilizing MLIPs, we can achieve converged results using relatively small-scale simulations compared to previous CμMD simulations. By combining iqCμMD with MLIP-driven simulations, solid–liquid interfaces can be modeled under an effective constant chemical potential with DFT-level accuracy. Here, we show that iqCμMD offers a robust and simple computational framework for constant chemical potential simulations, as its only requirement is to be able to converge interfacial simulations with a measurable bulk region.

Chemical structure↗

DOE OSTI2024

Semi-empirical model for Henry’s law constant of noble gases in molten salts

Henry’s law constant, which describes the proportionality of dissolved gas to partial pressure of free gas in liquid–gas equilibrium systems, can also be applied to mass transport applications. In this work, we investigated an approach for determining the solubility of noble gases in a molten salt liquid utilizing the equilibrium concept of Henry’s gas constant. Henry’s gas constant is described as a mathematical function dependent on the van der Waals radius of the noble gas and the temperature of the molten salt. The alteration in Gibbs free energy encompasses contributions from both surface and volume energies. Enthalpy and entropy are deduced from these surface and volume energies in the Gibbs free energy formulation. A comparative analysis was conducted between the conventional method and our proposed model. Moreover, useful chemical properties can be determined from examination of surface and volume energies. Our findings provide an accurate and general theory of Gibbs free energy that can be validated experimentally based on the model proposed herein. This work unifies the prediction of Henry gas constant and subsequently the entropy and enthalpy calculation for noble gases in a molten salt solution to a single functional form using van der Waals radius of the gas and temperature of the system. This functional form is then used to perform a multiple regression method to find two parameters corresponding to the surface energy and volume energy. These two parameters are consistent between all combinations of noble gas and molten salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Effect of diffusion constant on the morphology of dendrite growth in lithium metal batteries

Lithium dendrites can lead to a short circuit and battery failure, and developing strategies for their suppression is of considerable importance. In this work, we study the growth of dendrites in a simple model system where the solvent is a continuum and the lithium ions are hard spheres that can deposit by sticking to existing spheres or the electrode surface. Using stochastic dynamics simulations, we investigate the effect of applied voltage and diffusion constant on the growth of dendrites. We find that the diffusion constant is the most significant factor, and the inhomogeneity of the electric field does not play a significant role. Additionally, the growth is most pronounced when the applied voltage and diffusion constant are both low. We observe a structural change from broccoli to cauliflower shape as the diffusion constant is increased. The simulations suggest that a control of electrolyte parameters that impact lithium diffusion might be an attractive route to controlling dendrite growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A machine learning framework for elastic constants predictions in multi-principal element alloys

On the one hand, multi-principal element alloys (MPEAs) have created a paradigm shift in alloy design due to large compositional space, whereas on the other, they have presented enormous computational challenges for theory-based materials design, especially density functional theory (DFT), which is inherently computationally expensive even for traditional dilute alloys. In this paper, we present a machine learning framework, namely PREDICT (PRedict properties from Existing Database In Complex alloys Territory), that opens a pathway to predict elastic constants in large compositional space with little computational expense. The framework only relies on the DFT database of binary alloys and predicts Voigt–Reuss–Hill Young’s modulus, shear modulus, bulk modulus, elastic constants, and Poisson’s ratio in MPEAs. We show that the key descriptors of elastic constants are the A–B bond length and cohesive energy. The framework can predict elastic constants in hypothetical compositions as long as the constituent elements are present in the database, thereby enabling property exploration in multi-compositional systems. We illustrate predictions in a FCC Ni-Cu-Au-Pd-Pt system.

Linton, Nathan (ORCID:0000000315485613)↗

DOE OSTI2023

Temperature-dependent elastic constants of thorium dioxide probed using time-domain Brillouin scattering

Herein we report the adiabatic elastic constants of single-crystal thorium dioxide over a temperature range of 77–350 K. Time-domain Brillouin scattering, an all-optical, non-contact picosecond ultrasonic technique, is used to generate and detect coherent acoustic phonons that propagate in the bulk perpendicular to the surface of the crystal. These coherent acoustic lattice vibrations have been monitored in two hydrothermally grown single-crystal thorium dioxide samples along the (100) and (311) crystallographic directions. The three independent elastic constants of the cubic crystal (C 11 , C 12 , and C 44 ) are determined from the measured bulk acoustic velocities. The longitudinal wave along the (100) orientation provided a direct measurement of C 11 . Measurement of C 44 and C 12 was achieved by enhancing the intensity of quasi-shear mode in a (311) oriented crystal by adjusting the polarization angle relative to the crystal axes. We find the magnitude of softening of the three elastic constants to be ~2.5% over the measured temperature range. Good agreement is found between the measured elastic constants with previously reported values at room temperature, and between the measured temperature-dependent bulk modulus with calculated values. We find that semi-empirical models capturing lattice anharmonicity adequately reproduce the observed trend. We also determine the acoustic Grüneisen anharmonicity parameter from the experimentally derived temperature-dependent bulk modulus and previously reported temperature-dependent values of volumetric thermal expansion coefficient and heat capacity. This work presents measurements of the temperature-dependent elasticity in single-crystal thorium dioxide at cryogenic temperature and provides a basis for testing ab initio theoretical models and evaluating the impact of anharmonicity on thermophysical properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Solvent Phase Optimizations Improve Correlations with Experimental Stability Constants for Aqueous Lanthanide Complexes

Stability constants provide insight into ion complexation in water. While computational studies have been shown to model the energy of the complexation successfully using a thermodynamic cycle approach, it does not extend to calculating the stability constants for 1:1 lanthanide to ligand complexes in solution. Using B3LYP and 6-31+G* Pople basis with small core effective core potential (ECP) on the lanthanum ion, and a solvent model based on the full solute electron density (SMD) solvation model we computed and compared with previously published stability constants of the ligands: acetate, acetohydroximate, acetylacetonate, methanoate, tropolonate, hydroxide, catecholate, malonate, oxalate, phthalate, and sulfate. The best R 2 values for the thermodynamic cycle can only be determined by separating the mono and divalent ions to achieve an R 2 value of 0.86 and 0.74 for mono and divalent ions, respectively. We show that by optimizing the lanthanide-ligand structures in implicit solvent, we achieve an improved correlation between experimental and computed stability constants of R 2 value of 0.89 for the combined mono and divalent ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

The well-tempered cosmological constant: fugue in B$^\flat$

Zero point fluctuations of quantum fields should generate a large cosmological constant energy density in any spacetime. How then can we have anything other than de Sitter space without fine tuning? Well tempering—dynamical cancellation of the cosmological constant using degeneracy within the field equations— can replace a large cosmological constant with a much lower energy state. Here we give an explicit mechanism to obtain a Minkowski solution, replacing the cosmological constant with zero, and testing its attractor nature and persistence through a vacuum phase transition. We derive the general conditions that Horndeski scalar-tensor gravity must possess, and evolve in a fugue of functions, to deliver nothing and make the universe be flat.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Beyond leading twist: 𝜌 meson decay constants and distribution amplitudes in a self-consistent light-front quark model

In this study, we present a comprehensive analysis of decay constants and chiral-even and chiral-odd distribution amplitudes (DAs) up to twist 4 for the 𝜌 meson in the standard light-front quark model (LFQM) based on the Bakamjian-Thomas (BT) construction. For the 𝜌 meson, which possesses both longitudinal (ℎ=0) and transverse (ℎ =±1) polarizations, two types of decay constants, 𝑓$^{∥}_{𝜌}$ and 𝑓$^{⊥}_{𝜌}$, arises accordingly. We demonstrate that these decay constants can be self-consistently extracted from both local (𝑧𝜇 =0) and nonlocal (𝑧𝜇 ≠0) matrix elements ⟨0⁢|$\overline{𝑞}$(𝑧)⁢Γ⁢𝑞⁡(−𝑧)|⁢𝜌⁡(𝑃,ℎ)⟩, with Γ=(𝛾 𝜇 ,𝜎 𝜇⁢𝜈 ,𝛾 𝜇 ⁢𝛾 5 ,𝟏), in a manner independent of current components, polarizations, and reference frames. In particular, we emphasize the role of nonlocal matrix elements involving axial-vector and scalar currents, where mixing between 𝑓$^{∥}_{𝜌}$ and 𝑓$^{⊥}_{𝜌}$ occurs. We show that this mixing is consistently resolved through the BT construction, ensuring the proper extraction of these decay constants.

Electroweak interaction↗

DOE OSTI2024

Constant-Depth Preparation of Matrix Product States with Adaptive Quantum Circuits

Adaptive quantum circuits, which combine local unitary gates, midcircuit measurements, and feedforward operations, have recently emerged as a promising avenue for efficient state preparation, particularly on near-term quantum devices limited to shallow-depth circuits. Matrix product states (MPS) comprise a significant class of many-body entangled states, efficiently describing the ground states of one-dimensional gapped local Hamiltonians and finding applications in a number of recent quantum algorithms. Recently, it has been shown that the Affleck-Kennedy-Lieb-Tasaki state—a paradigmatic example of an MPS—can be exactly prepared with an adaptive quantum circuit of constant depth, an impossible feat with local unitary gates alone due to its nonzero correlation length [Smith , PRX Quantum 4, 020315 (2023)]. In this work, we broaden the scope of this approach and demonstrate that a diverse class of MPS can be exactly prepared using constant-depth adaptive quantum circuits, outperforming theoretically optimal preparation with unitary circuits. We show that this class includes short- and long-ranged entangled MPS, symmetry-protected topological (SPT) and symmetry-broken states, MPS with finite Abelian, non-Abelian, and continuous symmetries, resource states for MBQC, and families of states with tunable correlation length. Moreover, we illustrate the utility of our framework for designing constant-depth sampling protocols, such as for random MPS or for generating MPS in a particular SPT phase. We present sufficient conditions for particular MPS to be preparable in constant time, with global on-site symmetry playing a pivotal role. Altogether, this work demonstrates the immense promise of adaptive quantum circuits for efficiently preparing many-body entangled states and provides explicit algorithms that outperform known protocols to prepare an essential class of states. Published by the American Physical Society 2024

Smith, Kevin C. (ORCID:0000000223971518)↗

DOE OSTI2022

Constant-depth circuits for dynamic simulations of materials on quantum computers

Abstract Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible simulations to short-time dynamics. Here, we present a method for generating circuits that are constant in depth with increasing simulation time for a specific subset of one-dimensional (1D) materials Hamiltonians, thereby enabling simulations out to arbitrarily long times. Furthermore, by removing the effective limit on the number of feasibly simulatable time-steps, the constant-depth circuits enable Trotter error to be made negligibly small by allowing simulations to be broken into arbitrarily many time-steps. For an N -spin system, the constant-depth circuit contains only $\mathcal {O}(N^{2})$ O ( N 2 ) CNOT gates. Such compact circuits enable us to successfully execute long-time dynamic simulation of ubiquitous models, such as the transverse field Ising and XY models, on current quantum hardware for systems of up to 5 qubits without the need for complex error mitigation techniques. Aside from enabling long-time dynamic simulations with minimal Trotter error for a specific subset of 1D Hamiltonians, our constant-depth circuits can advance materials simulations on quantum computers more broadly in a number of indirect ways.

Materials simulation↗

DOE OSTI2022

Identification of Distribution of Elastic Constants of SiC/SiC Braided Tubes

There has been considerable interest in chemical vapor infiltration (CVI) manufactured silicon carbide fiber and silicon carbide matrix (SiCf/SiCm) composite tubes due to their superior mechanical properties. There are many parameters in the manufacturing of SiCf/SiCm composite tubes such as elastic constants of constituent SiC fiber and SiC matrix, braiding angle, porosity, and others whose values vary over a range. A sensitivity analysis will be carried out to determine the dominant parameters among the abovementioned ones. We intend to determine the variability in elastic constants of SiCf/SiCm composite tubes considering the variability in dominant parameters. A chosen number of combinations of dominant variables will be sampled through Latin hypercube sampling (LHS) method. The elastic constants of composite tube namely Young's moduli in circumferential and longitudinal direction, Poisson's ratio and shear modulus will be calculated at sampled points through finite element (FE) analysis. A polynomial response surface (PRS) will be built for each of the elastic constants to be used a surrogate to FE analysis. once the predictive accuracy of PRS is verified at the validation set of data points, the PRS will be invoked 105 times in Monte Carlo simulations (MCS). The variability can be calculated based on MCS-generated data which will be presented at the conference.

42 ENGINEERING↗

DOE OSTI2022

Inefficient intramolecular vibrational energy redistribution for the H + HO2 reaction and negative internal energy dependence for its rate constant

Quasiclassical trajectories (QCT) and newly constructed global potential energy surfaces are used to compute thermal and nonthermal rate constants for the H + HO 2 reaction. The thermal QCTs rate constants are up to 50% smaller than transition state theory (TST) rate constants based on the same level of electronic structure theory. This reduction is demonstrated to result from inefficient intramolecular vibrational energy redistribution (IVR) in the transient H 2 O 2 well, with a significant fraction of trajectories that reach the H 2 O 2 well promptly dissociating back to reactants instead of via the heavily statistically favored 2OH channel. The nonstatistical reduction factor, κ IVR , that quantifies this effect is shown to increase in importance with temperature, with κ IVR = 0.81 at 300 K and 0.47 at 2500 K. Finally, we show that inefficient IVR causes H + HO 2 rate constants mediated by H 2 O 2 to depend inversely on the initial vibrational excitation of HO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1976

Limit on the secular change of the gravitational constant based on studies of solar evolution

The past and present observable properties of the sun have been theoretically calculated on the assumption that the gravitational constant G increases or decreases with time. Consideration of Davis's experimental upper limit on the present solar neutrino flux and of terrestrial paleontological data sets a limit on the absolute rate of change of G, namely, the absolute value of the quotient of the change in the gravitational constant and the gravitational constant is less than 1/10 billion/yr, if other standard constants do not also change with time.

Chin, C.-W.↗

NASA NTRS1976

The optical constants of several atmospheric aerosol species - Ammonium sulfate, aluminum oxide, and sodium chloride

An investigation is conducted of problems which are related to a use of measured optical constants in the simulation of the optical constants of real atmospheric aerosols. The techniques of measuring optical constants are discussed, taking into account transmission measurements through homogeneous and inhomogeneous materials, the immersion of a material in a liquid of a known refractive index, the consideration of the minimum deviation angle of prism measurement, the interference of multiply reflected light, reflectivity measurements, and aspects of mathematical analysis. Graphs show the real and the imaginary part of the refractive index as a function of wavelength for aluminum oxide, NaCl, and ammonium sulfate. Tables are provided for the dispersion parameters and the optical constants.

Toon, O. B.↗

NASA NTRS1976

Scalar-tensor theory of gravitation with negative coupling constant

The possibility of a Brans-Dicke scalar-tensor gravitation theory with a negative coupling constant is considered. The admissibility of a negative-coupling theory is investigated, and a simplified cosmological solution is obtained which allows a negative derivative of the gravitation constant. It is concluded that a Brans-Dicke theory with a negative coupling constant can be a viable alternative to general relativity and that a large negative value for the coupling constant seems to bring the original scalar-tensor theory into close agreement with perihelion-precession results in view of recent observations of small solar oblateness.

Smalley, L. L.↗