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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A Multireference Approach to Electron and Electron–Nuclear Dynamics in Nanomaterials (Final Report)

Many important chemical and physical phenomena involve dynamics on large number of electronic states. Thus, there is a critical need to develop methods to simulate dynamics in dense manifolds of states. Towards this end, we have: a) developed the multiple cloning in dense manifolds of states (MCDMS) method, which is capable of accurately modeling the quantum mechanical coherence between populations on a large number of electronic states, b) implemented MCDMS into the free, open-source PySpawn software package, c) developed graphics processing unit-accelerated algorithms modeling electron dynamics in light fields via Floquet time-dependent configuration interaction (F-TDCI), and d) critically compared different orbital bases in order to achieve an accurate and efficient F-TDCI expansion. This grant ended in August 2020, when our group moved to from Michigan State University to Stony Brook University, where this project continues under grant number DE-SC0021643.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Modeling Codes Used for LAMP

LAMP team is planning on using multiple computer codes as tools for modeling beam dynamics, electromagnetics, and plasma environment in ion sources. Below is a description of the computer tools we have been using or planning to use in the future. Most of the codes chosen for the LAMP project are capable to model most of the beam dynamics in LAMP. A judicious choice of the appropriate code to use will be based on speed and fidelity of the modeling with faster calculations produced by simplifying some features.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Robustness of Kardar-Parisi-Zhang-like transport in long-range interacting quantum spin chains

Isotropic integrable spin chains such as the Heisenberg model feature superdiffusive spin transport belonging to an as-yet-unidentified dynamical universality class closely related to that of Kardar, Parisi, and Zhang (KPZ). To determine whether these results extend to more generic one-dimensional models, particularly those realizable in quantum simulators, we investigate spin and energy transport in non-integrable, long-range Heisenberg models using state-of-the-art tensor network methods. Despite the lack of integrability and the asymptotic expectation of diffusion, for power-law models (with exponent 2<α<∞) we observe long-lived z=3/2 superdiffusive spin transport and two-point correlators consistent with KPZ scaling functions, up to times t∼103/J. We conjecture that this KPZ-like transport is due to the proximity of such power-law-interacting models to the integrable family of Inozemtsev models, which we show to also exhibit KPZ-like spin transport across all interaction ranges. Finally, we consider anisotropic spin models naturally realized in Rydberg atom arrays and ultracold polar molecules, demonstrating that a wide range of long-lived, non-diffusive transport can be observed in experimental settings.

Anand↗
NASA NTRS1998

Nanoscale Etching and Indentation of Silicon Surfaces with Carbon Nanotubes

The possibility of nanolithography of silicon and germanium surfaces with bare carbon nanotube tips of scanning probe microscopy devices is considered with large scale classical molecular dynamics (MD) simulations employing Tersoff's reactive many-body potential for heteroatomic C/Si/Ge system. Lithography plays a key role in semiconductor manufacturing, and it is expected that future molecular and quantum electronic devices will be fabricated with nanolithographic and nanodeposition techniques. Carbon nanotubes, rolled up sheets of graphene made of carbon, are excellent candidates for use in nanolithography because they are extremely strong along axial direction and yet extremely elastic along radial direction. In the simulations, the interaction of a carbon nanotube tip with silicon surfaces is explored in two regimes. In the first scenario, the nanotubes barely touch the surface, while in the second they are pushed into the surface to make "nano holes". The first - gentle scenario mimics the nanotube-surface chemical reaction induced by the vertical mechanical manipulation of the nanotube. The second -digging - scenario intends to study the indentation profiles. The following results are reported in the two cases. In the first regime, depending on the surface impact site, two major outcomes outcomes are the selective removal of either a single surface atom or a surface dimer off the silicon surface. In the second regime, the indentation of a silicon substrate by the nanotube is observed. Upon the nanotube withdrawal, several surface silicon atoms are adsorbed at the tip of the nanotube causing significant rearrangements of atoms comprising the surface layer of the silicon substrate. The results are explained in terms of relative strength of C-C, C-Si, and Si-Si bonds. The proposed method is very robust and does not require applied voltage between the nanotube tips and the surface. The implications of the reported controllable etching and hole-creating for nanolithography on silicon are discussed in detail.

Dzegilenko, Fedor N.↗
DOE OSTI2022

Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface

Atomistic simulation of the electrochemical double layer is an ambitious undertaking, requiring quantum mechanical description of electrons, phase space sampling of liquid electrolytes, and equilibration of electrolytes over nanosecond time scales. All models of electrochemistry make different trade-offs in the approximation of electrons and atomic configurations, from the extremes of classical molecular dynamics of a complete interface with point-charge atoms to correlated electronic structure methods of a single electrode configuration with no dynamics or electrolyte. Here, we review the spectrum of simulation techniques suitable for electrochemistry, focusing on the key approximations and accuracy considerations for each technique. Additionally, we discuss promising approaches, such as enhanced sampling techniques for atomic configurations and computationally efficient beyond density functional theory (DFT) electronic methods, that will push electrochemical simulations beyond the present frontier.

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

Charge transfer rate constants for the carotenoid-porphyrin-C 60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation

Charge transfer rate constants were calculated for the carotenoid-porphyrin-C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran. The calculation was based on mapping the all-atom anharmonic Hamiltonian of this system onto the spin-boson Hamiltonian. The mapping was based on discretizing the spectral density from the time correlation function of the donor–acceptor potential energy gap, as obtained from all-atom molecular dynamics simulations. Different spin-boson Hamiltonians were constructed for each of the possible transitions between the three excited electronic states in two different triad conformations. The rate constants of three possible transitions were calculated via the quantum-mechanically exact Fermi’s golden rule (FGR), as well as a progression of more approximate expressions that lead to the classical Marcus expression. The advantage of the spin-boson approach is that once the mapping is established, the quantum-mechanically exact FGR and the hierarchy of approximations are known in closed form. The classical Marcus charge transfer rate constants obtained with the spin-boson Hamiltonians were found to reproduce those obtained from all-atom simulations with the linearized semiclassical approximation, thereby confirming the equivalence of the two approaches for this system. Furthermore, within the spin-boson Hamiltonian, we also found that the quantum-mechanically exact FGR rate constants were significantly enhanced compared to the classical Marcus theory rate constants for two out of three transitions in one of the two conformations under consideration. The results confirm that mapping to the spin-boson model can yield accurate predictions for charge transfer rate constants in a system as complex as CPC 60 dissolved in tetrahydrofuran.

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

Vibrational control of the reaction pathway in the H + CHD 3 → H 2 + CD 3 reaction

An accurate full-dimensional quantum state-to-state simulation of the six-atom title reaction based on first-principles theory is reported. Counterintuitive effects are found: Increasing the energy in the reactant’s CD 3 umbrella vibration reduces the energy in the corresponding product vibration. An in-depth analysis reveals the crucial role of the effective dynamical transition state: Its geometry is controlled by the vibrational states of the reactants and subsequently controls the quantum state distribution of the products. This finding enables generalizing the concept of transition state control of chemical reactions to the quantum state–specific level.

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

Adjusting the Energy Profile for CH–O Interactions Leads to Improved Stability of RNA Stem-Loop Structures in MD Simulations

The role of ribonucleic acid (RNA) in biology continues to grow, but insight into important aspects of RNA behavior is lacking, such as dynamic structural ensembles in different environments, how flexibility is coupled to function, and how function might be modulated by small molecule binding. In the case of proteins, much progress in these areas has been made by complementing experiments with atomistic simulations, but RNA simulation methods and force fields are less mature. It remains challenging to generate stable RNA simulations, even for small systems where well-defined, thermostable structures have been established by experiments. Further many different aspects of RNA energetics have been adjusted in force fields, seeking improvements that are transferable across a variety of RNA structural motifs. In this work, the role of weak CH···O interactions is explored, which are ubiquitous in RNA structure but have received less attention in RNA force field development. By comparing data extracted from high-resolution RNA crystal structures to energy profiles from quantum mechanics and force field calculations, it is shown that CH···O interactions are overly repulsive in the widely used Amber RNA force fields. A simple, targeted adjustment of CH···O repulsion that leaves the remainder of the force field unchanged was developed. Then, the standard and modified force fields were tested using molecular dynamics (MD) simulations with explicit water and salt, amassing over 300 μs of data for multiple RNA systems containing important features such as the presence of loops, base stacking interactions as well as canonical and noncanonical base pairing. In this work and others, standard force fields lead to reproducible unfolding of the NMR-based structures. Including a targeted CH···O adjustment in an otherwise identical protocol dramatically improves the outcome, leading to stable simulations for all RNA systems tested.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Mixed-precision numerics in scientific applications: survey and perspectives

The explosive demand for artificial intelligence (AI) workloads has led to a significant increase in silicon area dedicated to lower-precision computations on recent high-performance computing hardware designs. However, mixed-precision capabilities, which can achieve performance improvements of up to 8x compared to double-precision in extreme compute-intensive workloads, remain largely untapped in most scientific applications. A growing number of efforts have shown that mixed-precision algorithmic innovations can deliver superior performance without sacrificing accuracy. These developments should prompt computational scientists to seriously consider whether their scientific modeling and simulation applications could benefit from the acceleration offered by new hardware and mixed-precision algorithms. In this survey, we (1) review progress across diverse scientific domains—fluid dynamics, weather and climate, quantum chemistry, and computational genomics—that have begun adopting mixed-precision strategies; (2) examine state-of-the-art algorithmic techniques such as iterative refinement, splitting and emulation schemes, and adaptive precision solvers; (3) assess their implications for accuracy, performance, and resource utilization; and (4) survey the emerging software ecosystem that enables mixed-precision methods at scale. We conclude with perspectives and recommendations on cross-cutting opportunities, domain-specific challenges, and the role of co-design between application scientists, numerical analysts, and computer scientists. Collectively, this survey underscores that mixed-precision numerics can reshape computational science by aligning algorithms with the evolving landscape of hardware capabilities.

Graphics processing units↗
DOE OSTI2021

Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms

Here, understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine different empirical potentials with the purpose of accurately modeling faceted platinum nanoparticles using molecular dynamics simulation. First, the potentials were evaluated by computing bulk and surface properties - surface energy, lattice constant, stiffness constants, and the equation of state - and comparing these to prior experimental measurements and quantum mechanics calculations. Then, the potentials were assessed in terms of the stability of cubic and icosahedral nanoparticles with faces in the {100} and {111} planes, respectively. Although none of the force fields predicts all the evaluated properties with perfect accuracy, one potential - the embedded atom method formalism with a specific parameter set - was identified as best able to model platinum in both bulk and nanoparticle forms.

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

Quantum Thermodynamics of Nonequilibrium Processes in Lattice Gauge Theories

A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early Universe and in particle colliders, starting from the standard model of particle physics. Classical computing methods, via the framework of lattice gauge theory, have experienced limited success in this mission. Quantum simulation of lattice gauge theories holds promise for overcoming computational limitations. Because of local constraints (Gauss’s laws), lattice gauge theories have an intricate Hilbert-space structure. This structure complicates the definition of thermodynamic properties of systems coupled to reservoirs during equilibrium and nonequilibrium processes. We show how to define thermodynamic quantities such as work and heat using strong-coupling thermodynamics, a framework that has recently burgeoned within the field of quantum thermodynamics. Our definitions suit instantaneous quenches, simple nonequilibrium processes undertaken in quantum simulators. To illustrate our framework, we compute the work and heat exchanged during a quench in a Z 2 lattice gauge theory coupled to matter in 1+1 dimensions. Here, the thermodynamic quantities, as functions of the quench parameter, evidence a phase transition. For general thermal states, we derive a simple relation between a quantum many-body system’s entanglement Hamiltonian, measurable with quantum-information-processing tools, and the Hamiltonian of mean force, used to define strong-coupling thermodynamic quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Preparations for quantum simulations of quantum chromodynamics in 1+1 dimensions. I. Axial gauge

Here, tools necessary for quantum simulations of 1+1 dimensional quantum chromodynamics are developed. When formulated in axial gauge and with two flavors of quarks, this system requires 12 qubits per spatial site with the gauge fields included via nonlocal interactions. Classical computations and D-wave’s quantum annealer advantage are used to determine the hadronic spectrum, enabling a decomposition of the masses and a study of quark entanglement. Color “edge” states confined within a screening length of the end of the lattice are found. IBM’s seven-qubit quantum computers, ibmq_jakarta and ibm_perth, are used to compute dynamics from the trivial vacuum in one-flavor QCD with one spatial site. More generally, the Hamiltonian and quantum circuits for time evolution of 1+1 dimensional SU(N c ) gauge theory with Nf flavors of quarks are developed, and the resource requirements for large-scale quantum simulations are estimated.

1+1 dimensions↗
DOE OSTI2026

KTaO 3 -Based Supercurrent Diode

The supercurrent diode effect (SDE), characterized by nonreciprocal critical currents, represents a promising building block for future dissipationless electronics and quantum circuits. Realizing SDE requires breaking both time-reversal and inversion symmetry in the device. Here we use conductive atomic force microscope (c-AFM) lithography to pattern reconfigurable superconducting weak links (WLs) at the LaAlO 3 /KTaO 3 (LAO/KTO) interface. By deliberately engineering the WL geometry at the nanoscale, we realize SDE in these devices in the presence of modest out-of-plane magnetic fields. The SDE polarity can be reversed by simply changing the WL position, and the rectification efficiency reaches up to 13% under optimal magnetic field conditions. Time-dependent Ginzburg–Landau simulations reveal that the observed SDE originates from asymmetric vortex motion in the inversion-symmetry-breaking device geometry. This demonstration of SDE in the LAO/KTO system establishes a versatile platform for investigating and engineering vortex dynamics, forming the basis for engineered quantum circuit elements.

C-AFM lithography↗
DOE OSTI2021

An accurate, non-empirical method for incorporating decoherence into Ehrenfest dynamics

In mixed quantum-classical nonadiabatic molecular dynamics methods, the anchoring of the electronic wave function to a single nuclear geometry results in both quantitative and qualitative errors in the dynamics. In the context of both Ehrenfest and trajectory surface hopping methods, methods for incorporating decoherence are widely used to eliminate these errors. However, the accuracy of these methods often depends strongly on the parameterization of the decoherence time and/or other related quantities. Here, we present a refinement of the recently introduced collapse to a block (TAB) scheme for incorporating decoherence into Ehrenfest dynamics. The proposed approach incorporates an approximation to the history of the population dynamics and treats the coherence decay as Gaussian, rather than exponential. This method uses parameters that can be obtained from first principles, rather than empirical fitting. Application to one-dimensional models indicates excellent agreement with numerically exact simulations. We also introduce a second refinement to the TAB method: a robust linear least-squares algorithm for determining collapse probabilities.

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

Analysis of combustion acoustic phenomena in compression–ignition engines using large eddy simulation

As computational capabilities continue to grow, exploring the limits of computational fluid dynamics to capture complex and elusive phenomena, which are otherwise difficult to study by experimental techniques, is one of the main targets for the research community. This paper presents a detailed analysis of the physical processes that lead to combustion noise emissions in internal combustion engines. In particular, diesel combustion in a compression-ignition (CI) engine is studied in order to understand the singular behavior of the in-cylinder flow field responsible for the acoustic emissions. The main objective is, therefore, to improve the understanding of the phenomena involved in CI engine noise using large eddy simulations. Several visualization methods are employed to investigate the connection between combustion behavior and its effects on the pressure field. In addition, proper orthogonal decomposition is used to analyze the modal energy distribution among all the acoustic modes. The results show that the acoustic signature is fundamentally conditioned by the intensity of the premixed combustion rather than by the pressure oscillations generated by turbulent fluctuations in the flame surface established during the diffusion stage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

eReaxFF force field development for BaZr 0.8 Y 0.2 O 3-δ solid oxide electrolysis cells applications

The use of solid-oxide materials in electrocatalysis applications, especially in hydrogen-evolution reactions, is promising. However, further improvements are warranted to overcome the fundamental bottlenecks to enhancing the performance of solid-oxide electrolysis cells (SOECs), which is directly linked to the more-refined fundamental understanding of complex physical and chemical phenomena and mass exchanges that take place at the surfaces and in the bulk of electrocatalysis materials. Here, we developed an eReaxFF force field for barium zirconate doped with 20 mol% of yttrium, BaZr 0.8 Y 0.2 O 3-δ (BZY20) to enable a systematic, large-length-scale, and longer-timescale atomistic simulation of solid-oxide electrocatalysis for hydrogen generation. All parameters for the eReaxFF were optimized to reproduce quantum-mechanical (QM) calculations on relevant condensed phase and cluster systems describing oxygen vacancies, vacancy migrations, electron localization, water adsorption, water splitting, and hydrogen generation on the surfaces of the BZY20 solid oxide. Using the developed force field, we performed both zero-voltage (excess electrons absent) and non-zero-voltage (excess electrons present) molecular dynamics simulations to observe water adsorption, water splitting, proton migration, oxygen-vacancy migrations, and eventual hydrogen-production reactions. Based on investigations offered in the present study, we conclude that the eReaxFF force field-based approach can enable computationally efficient simulations for electron conductivity, electron leakage, and other non-zero-voltage effects on the solid oxide materials using the explicit-electron concept. Moreover, we demonstrate how the eReaxFF force field-based atomistic-simulation approach can enhance our understanding of processes in SOEC applications and potentially other renewable-energy applications.

08 HYDROGEN↗
NASA NTRS2011

Comparison of DSMC and CFD Solutions of Fire II Including Radiative Heating

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. These flows may also contain significant radiative heating. To prepare for these missions, NASA is developing the capability to simulate rarefied, ionized flows and to then calculate the resulting radiative heating to the vehicle's surface. In this study, the DSMC codes DAC and DS2V are used to obtain charge-neutral ionization solutions. NASA s direct simulation Monte Carlo code DAC is currently being updated to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced Quantum-Kinetic chemistry model, and to include electronic energy levels as an additional internal energy mode. The Fire II flight test is used in this study to assess these new capabilities. The 1634 second data point was chosen for comparisons to be made in order to include comparisons to computational fluid dynamics solutions. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid. It is shown that there can be quite a bit of variability in the vibrational temperature inferred from DSMC solutions and that, from how radiative heating is computed, the electronic temperature is much better suited for radiative calculations. To include the radiative portion of heating, the flow-field solutions are post-processed by the non-equilibrium radiation code HARA. Acceptable agreement between CFD and DSMC flow field solutions is demonstrated and the progress of the updates to DAC, along with an appropriate radiative heating solution, are discussed. In addition, future plans to generate more high fidelity radiative heat transfer solutions are discussed.

Liechty, Derek S.↗
DOE OSTI2021

Controlled Organization of Inorganic Materials Using Biological Molecules for Activating Therapeutic Functionalities

Precise control over the assembly of biocompatible three-dimensional (3D) nanostructures would allow for programmed interactions within the cellular environment. Nucleic acids can be used as programmable crosslinkers to direct the assembly of quantum dots (QDs) and tuned to demonstrate different interparticle binding strategies. In this work, morphologies of self-assembled QDs are evaluated via gel electrophoresis, transmission electron microscopy, small-angle X-ray scattering, and dissipative particle dynamics simulations, with all results being in good agreement. The controlled assembly of 3D QD organizations is demonstrated in cells via the colocalized emission of multiple assembled QDs, and their immunorecognition is assessed via enzyme-linked immunosorbent assays. RNA interference inducers are also embedded into the interparticle binding strategy to be released in human cells only upon QD assembly, which is demonstrated by specific gene silencing. The programmability and intracellular activity of QD assemblies offer a strategy for nucleic acids to imbue the structure and therapeutic function into the formation of complex networks of nanostructures, while the photoluminescent properties of the material allow for optical tracking in cells in vitro.

36 MATERIALS SCIENCE↗