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DOE OSTI2025

Unraveling the Structural Sensitivity of Metal Catalysts in Ethylene Hydroformylation: Insights from Theory and Experiments

Here, in this study, we combined experimental and theoretical methods to investigate the structural sensitivity of metal catalysts in the ethylene hydroformylation reaction. Among Rh, Pt, Ir, Ni, Au, Ag, Pd, and Cu catalysts studied using experimental and theoretical methods, Rh showed the highest selectivity toward the C-C coupling product from CO and C 2 H 5 (i.e., C 2 H 5 CHO). The results from DFT and microkinetic simulations revealed that the activation energy barrier for C-C coupling is lowest on the Rh nanocluster, which explains the experimentally observed highest C 2 H 5 CHO selectivity on the Rh catalyst. Furthermore, DFT results demonstrated that the sites located on the flat surfaces of nanoparticles primarily promote the hydrogenation reaction, leading to the formation of undesired C 2 H 6 . In contrast, undercoordinated edge and corner sites of the nanocluster promote the C-C coupling reaction. Thus, our results illustrate that the selectivity toward C 3 oxygenates in ethylene hydroformylation reaction can be steered by tuning the size of Rh nanoparticles (the best-performing catalyst) to optimize the active (edge and corner) sites that preferentially promote the C-C coupling reaction.

58 GEOSCIENCES↗

DOE OSTI2021

Hydraulic Modeling of Induced and Propagated Fractures: Analysis of Flow and Pressure Data From Hydromechanical Experiments in the COSC-1 Deep Borehole in Crystalline Rock Near Åre, Sweden

To characterize the coupled hydromechanical behavior of rock fractures, the step-rate injection method for fracture in-situ properties (SIMFIP) was conducted with a specialized downhole probe developed by Guglielmi et.al. In June 2019, a field campaign was carried out near Åre, Sweden, where the SIMFIP probe was applied in the Collisional Orogeny in the Scandinavian Caledonides-1 scientific borehole to understand the dynamics of injection-induced fracture initiation, fracture opening, and shearing due to water injection-withdrawal in a borehole interval isolated by two packers. Three intervals were investigated at ~500 m depth: (a) an unfractured section (intact rock), (b) a section with non-conductive fractures, and (c) a section with hydraulically conductive fractures. Pressure, injection flow rate, and borehole wall displacement were simultaneously measured during the tests. In the present study, the geometry of the induced fracture and deformation of existing fractures at different time stages of the tests are determined based on a hydrologic model by using the measured pressure and flow data during each time stage of the experiment. A numerical model for the fluid flow within the fracture and the packed-off borehole interval is implemented within COMSOL Multiphysics. By matching model simulations with observed data for all three sections, estimates of the induced and propagated fractures' radius and aperture at successive time stages have been obtained in each case. We could also determine the non-linear relationship between fracture aperture and pressure for values above fracture opening pressures. The model results provide insights for the understanding of pressure-induced fracture initiation and propagation in crystalline rock.

58 GEOSCIENCES↗

DOE OSTI2025

Importance of enforcing Hund’s rules in density functional theory calculations of rare earth magnetocrystalline anisotropy

Density functional theory (DFT) and its extensions, such as DFT+U and DFT+dynamical mean-field theory, are invaluable for studying magnetic properties in solids. However, rare-earth (R) materials remain challenging due to self-interaction errors and the lack of proper orbital polarization. We show how the orbital dependence of self-interaction error contradicts Hund’s rules and plagues magnetocrystalline anisotropy (MA) calculations, and how analyzing DFT states that respect Hund’s rules can mitigate this issue. We benchmark MA in RCo 5 , R 2 Fe 14 B, and RFe 12 , extending prior work on RMn 6 Sn 6 , achieving excellent agreement with experiments. Additionally, we illustrate a semi-analytical perturbation approach that treats crystal fields as a perturbation in the large spin-orbit coupling limit. Using Gd-4f crystal-field splitting, this method provides a microscopic understanding of MA and enables rapid screening of high-MA materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Machine-learning-based dynamic-importance sampling for adaptive multiscale simulations

Multiscale simulations are a well-accepted way to bridge the length and time scales required for scientific studies with the solution accuracy achievable through available computational resources. Traditional approaches either solve a coarse model with selective refinement or coerce a detailed model into faster sampling, both of which have limitations. Here, we present a paradigm of adaptive, multiscale simulations that couple different scales using a dynamic-importance sampling approach. Our method uses machine learning to dynamically and exhaustively sample the phase space explored by a macro model using microscale simulations and enables an automatic feedback from the micro to the macro scale, leading to a self-healing multiscale simulation. As a result, our approach delivers macro length and time scales, but with the effective precision of the micro scale. Our approach is arbitrarily scalable as well as transferable to many different types of simulations. Overall, our method made possible a multiscale scientific campaign of unprecedented scale to understand the interactions of RAS proteins with a plasma membrane in the context of cancer research running over several days on Sierra, which is currently the second-most-powerful supercomputer in the world.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

We evaluate the effect of electronic decoherence on intersystem crossing in the photodynamics of thioformaldehyde. First, we show that the state-averaged complete-active-space self-consistent field electronic structure calculations with a properly chosen active space of 12 active electrons in 10 active orbitals can predict the potential energy surfaces and the singlet–triplet spin–orbit couplings quite well for CH 2 S, and we use this method for direct dynamics by coherent switching with decay of mixing (CSDM). We obtain similar dynamical results with CSDM or by adding energy-based decoherence to trajectory surface hopping, with the population of triplet states tending to a small steady-state value over 500 fs. Without decoherence, the state populations calculated by the conventional trajectory surface hopping method or the semiclassical Ehrenfest method gradually increase. This difference shows that decoherence changes the nature of the results not just quantitatively but qualitatively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Fluid structure interaction of a subaqueous pendulum: Analyzing the effect of wake correction via large eddy simulations

The dynamic behavior of a subaqueous cylindrical pendulum and corresponding flow dynamics are investigated. The objectives were twofold: (i) to examine whether the two-dimensional model equations sufficiently capture the three-dimensional dynamics and (ii) to investigate the emerging three-dimensional vortical flow structures. Large eddy simulations with two-way coupling fluid structure interaction were carried out using the immersed boundary method to simulate the motion of the pendulum and its interactions with the initially stagnant water. The resulting pendulum motion is compared against measured data obtained in a series of experimental tests to validate the simulation results and the model equations with and without wake corrections. An analysis of the flow vorticity revealed the development of a vortex ring during the first swing and the formation of tip vortices. The evolution of the vortex rings emerging from the motion of the subaqueous cylindrical pendulum was visualized using Q-criteria showing a reasonable agreement with vortical structures observed in the experiment using particle imaging velocimetry. The hydrodynamic moments acting on the simulated pendulum and the moments calculated from the model equations are analyzed. Using the insights from these numerical simulations, a modification of the wake correction is proposed to enhance the accuracy of the rate of decay and period. The transient effect of coherent flow on pendulum dynamics, especially the added mass effect, is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Implicit and coupled fluid plasma solver with adaptive Cartesian mesh and its applications to non-equilibrium gas discharges

In this work, we present a new fluid plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (nonlinear, implicit) scheme for non-equilibrium gas discharge plasma. The electrons and ions are described using drift-diffusion approximation coupled to Poisson equation for the electric field. The electron-energy transport equation is solved to account for electron thermal conductivity, Joule heating, and energy loss of electrons in collisions with neutral species. The rate of electron-induced ionization is a function of electron temperature and could also depend on electron density (important for plasma stratification). The ion and gas temperature are kept constant. The transport equations are discretized using a non-isothermal Scharfetter-Gummel scheme to resolve possible large temperature gradients in the sheaths. We demonstrate the new solver for simulations of direct current (DC) and radiofrequency (RF) discharges. The implicit treatment of the coupled equations allows using large time steps. The full-Newton method (FNM) enables fast nonlinear convergence at each time step, offering significantly improved simulation efficiency. We discuss the selection of time steps for solving different plasma problems. The new solver enables solving several problems we could not solve before with existing software: two- and three-dimensional structures of the entire DC discharges including cathode and anode regions, electric field reversals and double-layer formation, the normal cathode spot and an anode ring, moving striations in diffuse and constricted DC discharges, and standing striations in RF discharges. The developed FNM-ACM technique offers many benefits for tackling the disparity of gas discharge plasma systems' time scales and nonlinearity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Block orbital-selective Mott insulators: A spin excitation analysis

We present a comprehensive study of the spin excitations—as measured by the dynamical spin structure factor S(q,ω)—of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state via both a multi-orbital Hubbard model and a generalized Kondo-Heisenberg Hamiltonian. Due to various competing energy scales present in the models, the system develops periodic ferromagnetic islands of various shapes and sizes, which are antiferromagnetically coupled. The 2×2 particular case was already found experimentally in the ladder material BaFe2Se3 that becomes superconducting under pressure. Here we discuss the electronic density as well as Hubbard and Hund coupling dependence of S(q,ω) using density matrix renormalization group method. Several interesting features were identified: (1) An acoustic (dispersive spin-wave) mode develops. (2) The spin-wave bandwidth establishes a new energy scale that is strongly dependent on the size of the magnetic island and becomes abnormally small for large clusters. (3) Optical (dispersionless spin excitation) modes are present for all block states studied here. In addition, a variety of phenomenological spin Hamiltonians have been investigated but none matches entirely our results that were obtained primarily at intermediate Hubbard U strengths. Our comprehensive analysis provides theoretical guidance and motivation to crystal growers to search for appropriate candidate materials to realize the block states, and to neutron scattering experimentalists to confirm the exotic dynamical magnetic properties unveiled here, with a rich mixture of acoustic and optical features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Block Mott insulating state induced by next-nearest-neighbor hopping in the S = 3 2 zigzag chain BaCoTe 2 O 7

Quasi-one-dimensional correlated electronic multiorbital systems with either ladder or chain geometries continue attracting considerable interest due to their complex electronic phases arising from the interplay of the hopping matrix, the crystal-field splitting, the electronic correlations (Hubbard repulsion U and Hund coupling J H ), and strong quantum fluctuations. Recently, the intriguing cobalt zigzag chain system BaCoTe 2 ⁢ O 7 , with electronic density n=7, was prepared experimentally. Here, we systematically study the electronic and magnetic properties of this quasi-one-dimensional compound from the theoretical perspective. Based on first-principles density functional theory calculations, strongly anisotropic one-dimensional electronic Co 3⁢d bands were found near the Fermi level. By evaluating the relevant hopping amplitudes, we provide the magnitude and origin of the nearest-neighbor (NN) and next-nearest-neighbor (NNN) hopping matrices in BaCoTe 2 ⁢ O 7 . With this information, we constructed a three-orbital electronic Hubbard model for this zigzag chain system, and studied two cases: with only a NN hopping matrix, and with NN plus NNN hopping matrices. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group method, we constructed the ground-state phase diagram. A robust staggered ↑ - ↓ - ↑ - ↓ antiferromagnetic (AFM) region was found when only the NN hopping matrix in the chain direction was employed. However, for the realistic case where the NNN hopping matrix is also included, the dominant state becomes instead a block AFM ↑ - ↑ - ↓ - ↓ order, in agreement with experiments. The system displays Mott insulator characteristics with three half-filled orbitals, when the block AFM order is stable. In conclusion, our results for BaCoTe 2 ⁢O 7 provide guidance to experimentalists and theorists working on this zigzag one-dimensional chain and related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Influence of extended interactions on spin dynamics in one-dimensional cuprates

Quasi-one-dimensional (1D) materials provide a unique platform for understanding the importance and influence of extended interactions on the physics of strongly correlated systems due to their relative structural simplicity and the existence of powerful theoretical tools well-adapted to one spatial dimension. Recently, this was highlighted by anomalous observations in the single-particle spectral function A(q, ω) of 1D cuprate chain compounds, measured by angle-resolved photoemission spectroscopy (ARPES), which were explained by the presence of a long-range attractive interaction. Such an extended interaction should leave its fingerprints on other observables, notably the dynamical spin structure factor S(q, ω), measured by neutron scattering or resonant inelastic x-ray scattering (RIXS). Starting from a simple Hubbard Hamiltonian in 1D and using time-dependent density matrix renormalization group (tDMRG) methods, we show that the presence of long-range attractive coupling, directly through an instantaneous Coulomb interaction V or retarded electron phonon (el-ph) coupling, can introduce significant spectral weight redistribution in S(q, ω) across a wide range of doping. Here, this underscores the significant impact that extended interactions can have on dynamical correlations among particles, and the importance of properly incorporating this influence in modeling. Our results demonstrate that S(q, ω) can provide a sensitive experimental constraint, which complements ARPES measurements, in identifying key interactions in 1D cuprates, beyond the standard Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Generation of polarization entanglement via the quantum Zeno effect

The quantum Zeno effect reveals that continuous observation of a quantum system can significantly alter its evolution. Here, we present a method for establishing polarization entanglement between two initially unentangled photons in coupled waveguides via the quantum Zeno effect. We support our analytical investigation with numerical simulations of the underlying Schrodinger equation describing the system. Further, we extend our technique to three coupled waveguides in a planar configuration and determine the parameters required to generate three-qubit W-states. In contrast to existing schemes based on a vacuum and single-photon encoding, the polarization encoding in our approach is compatible with quantum information protocols that remove photon loss through post-selection. Our findings offer a powerful quantum state engineering approach for photonic quantum information technologies.

Nodurft, Ian C.↗

DOE OSTI2024

SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions

We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with on-site Hubbard and generalized electron-phonon ( e e -ph) interactions, including non-linear e e -ph coupling and anharmonic lattice potentials. Our implementation uses hybrid Monte Carlo methods with exact forces for sampling the phonon fields, enabling efficient simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, can be obtained from our document page at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Codebase release r0.3 for SmoQyDQMC.jl

Cohen-Stead, Benjamin (ORCID:0000000279156280)↗

DOE OSTI2024

Cell-Free Screening, Production and Animal Testing of a STI-Related Chlamydial Major Outer Membrane Protein Supported in Nanolipoproteins

Background: Vaccine development against Chlamydia, a prevalent sexually transmied infection (STI), is imperative due to its global public health impact. However, significant challenges arise in the production of effective subunit vaccines based on recombinant protein antigens, particularly with membrane proteins like the Major Outer Membrane Protein (MOMP). Methods: Cellfree protein synthesis (CFPS) technology is an aractive approach to address these challenges as a method of high-throughput membrane protein and protein complex production coupled with nanolipoprotein particles (NLPs). NLPs provide a supporting scaffold while allowing easy adjuvant addition during formulation. Over the last decade, we have been working toward the production and characterization of MOMP-NLP complexes for vaccine testing. Results: The work presented here highlights the expression and biophysical analyses, including transmission electron microscopy (TEM) and dynamic light scaering (DLS), which confirm the formation and functionality of MOMP-NLP complexes for use in animal studies. Moreover, immunization studies in preclinical models compare the past and present protective efficacy of MOMP-NLP formulations, particularly when co-adjuvanted with CpG and FSL1. Conclusion: Ex vivo assessments further highlight the immunomodulatory effects of MOMP-NLP vaccinations, emphasizing their potential to elicitrobust immune responses. However, further research is warranted to optimize vaccine formulations further, validate efficacy against Chlamydia trachomatis, and beer understand the underlying mechanisms of immune response.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

General Relativistic Implicit Monte Carlo Radiation-hydrodynamics

Abstract We report on a new capability added to our general relativistic radiation-magnetohydrodynamics code, Cosmos++ : an implicit Monte Carlo (IMC) treatment for radiation transport. The method is based on a Fleck-type implicit discretization of the radiation-hydrodynamics equations, but generalized for both Newtonian and relativistic regimes. A multiple reference frame approach is used to geodesically transport photon packets (and solve the hydrodynamics equations) in the coordinate frame, while radiation–matter interactions are handled either in the fluid or electron frames then communicated via Lorentz boosts and orthonormal tetrad bases attached to the fluid. We describe a method for constructing estimators of radiation moments using path-weighting that generalizes to arbitrary coordinate systems in flat or curved spacetime. Absorption, emission, scattering, and relativistic Comptonization are among the matter interactions considered in this report. We discuss our formulations and numerical methods, and validate our models against a suite of radiation and coupled radiation-hydrodynamics test problems in both flat and curved spacetimes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Geometric remapping of particle distributions in the Discrete Element Model for Sea Ice (DEMSI v0.0)

Abstract. A new sea ice dynamical core, the Discrete Element Model for Sea Ice (DEMSI), is under development for use in coupled Earth system models. DEMSI is based on the discrete element method, which models collections of ice floes as interacting Lagrangian particles. In basin-scale sea ice simulations the Lagrangian motion results in significant convergence and ridging, which requires periodic remapping of sea ice variables from a deformed particle configuration back to an undeformed initial distribution. At the resolution required for Earth system models we cannot resolve individual sea ice floes, so we adopt the sub-grid-scale thickness distribution used in continuum sea ice models. This choice leads to a series of hierarchical tracers depending on ice fractional area or concentration that must be remapped consistently. The circular discrete elements employed in DEMSI help improve the computational efficiency at the cost of increased complexity in the effective element area definitions for sea ice cover that are required for the accurate enforcement of conservation. An additional challenge is the accurate remapping of element values along the ice edge, the location of which varies due to the Lagrangian motion of the particles. In this paper we describe a particle-to-particle remapping approach based on well-established geometric remapping ideas that enforces conservation, bounds preservation, and compatibility between associated tracer quantities, while also robustly managing remapping at the ice edge. One element of the remapping algorithm is a novel optimization-based flux correction that enforces concentration bounds in the case of nonuniform motion. We demonstrate the accuracy and utility of the algorithm in a series of numerical test cases.

58 GEOSCIENCES↗

DOE OSTI2022

Native Natural circulation in VERA

This work seeks to introduce a native natural circulation solver to VERA's thermohydraulics capabilities. This work begins with initial investigations into the viability of such a solver by determining the fundamental equations as well as necessary inputs. The method was then implemented in the form of a Python script coupled to CTF which was compared to TRACE. Once viability of the natural circulation solver was established, it was then implemented natively in MPACT for use with previously created simplified thermohydraulics solvers. This new implementation of the native natural circulation solver in MPACT is then tested for single physics problems for both a BWR and PWR single channel model and compared to TRACE where it shows an error of about 30% for BWRs and about 15% for PWRs. The solver is additionally tested for NuScale based models where it demonstrates an error to the reported flow rate of about 10%, resulting in an eigenvalue error of only 138 pcm when comparing fixed flow rate multiphysics runs. Finally, the solver is tested in multiphysics systems for a small PWR assembly, a small BWR assembly, and a full core approximate model of the NuScale design. In these multiphysics runs, it demonstrates no impact on multiphysics convergence stability, as well as negligible impact on runtimes. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Energy Efficient Thermoplastic Composite Manufacturing

The objective of the project was to establish an effective and affordable method to lay-up and consolidate/join large thermoplastic composite aerospace structure with cycle times measured in minutes rather than hours. Composite airplane designs have proven efficient and effective however future potential product production rates are challenging what the current systems can efficiently produce due to material lay-down constraints and extended thermal cycle times. The ability to lay-up then rapidly heat, consolidate, and cool large complex composite structures plus very accurately tool them (i.e. matching CTE of composite materials) along with very precise thermal control is a difficult challenge. Current systems such as autoclave processing of thermoset materials require long cycle times due to method of heating and the large associated thermal masses. These extended cycle times inhibit the ability to meet higher rate production scenarios due to the need for multiple sets of equipment and tools. Thermoplastic composite materials were used to facilitate more rapid cycle times via the elimination of a need for a cure dwell at temperature. Also, utilized induction heating along with smart susceptors to enable the quick cycle times needed while providing precise intrinsic thermal control. The intrinsic control of the induction heating process via the smart susceptors along with the use of laser assisted fiber placement were the key innovations areas developed. The ability to rapidly heat and then precisely control the temperature of the consolidation component was paramount to the success of this project. It is this unique processing attribute coupled with the thermoplastic material characteristics along with rapid lay-up methods that are novel and advantageous. While many requirements and influencing factors decide the materials and processes utilized for future airplane construction, the forecast of accelerated production rates and the recent performance successes of composites in airplane construction provide an opportunity for this processing technology to have significant influence. During the course of this project a number of key accomplishments were completed. They are as follows: The needed laser assisted fiber placement capabilities have been developed and validated on a component of meaningful scale and complexity. Subsequently, a thermoplastic preform of the part scale-up part design was laser assisted fiber placed and made availalbe for consolidation. An induction consolidation system was sized, designed, and fabricated resulting in the full capability to consolidate the scale-up component. The tool for induction consolidating of the scale-up component was designed and fabricated. An aluminum pressure bladder was welded and formed for use as the pressurization membrane to perform the needed application of pressure on the part at temperature to achieve consolidation. The induction consolidation system consisting of the restraint, induction power supply, induction tool with integrated induction coils and smart susceptor liners, along with the aluminum bladder were successfully used to consolidate a large thermoplastic skin. The capability of accomplishing rapid heat-up rates and cool down rates for consolidation of large thermoplastic skins with precise thermal control and even pressure application at the consolidation temperature was validated. The general conclusion is that the use of induction consolidation with smart susceptors is an effective method to rapidly and efficiently consolidate large thermoplastic composite components and enable affordable high rate manufacturing of composites. More specific conclusions generated by this project are as follows: A restraint type induction consolidation system provides an affordable option over the standard press when using the induction consolidation processing method. Aluminum bladders can be formed to the complex shapes needed and supply uniform pressure for consolidation and co-consolidation of thermoplastic composite materials. Straightforward modifications can be made to existing fiber placement robotic systems to enable their use for thermoplastic lay-up applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗