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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.

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Abstract Atomistic modeling of chemically reactive systems has so far relied on either expensive ab initio methods or bond-order force fields requiring arduous parametrization. Here, we describe a Bayesian active learning framework for autonomous “on-the-fly” training of fast and accurate reactive many-body force fields during molecular dynamics simulations. At each time-step, predictive uncertainties of a sparse Gaussian process are evaluated to automatically determine whether additional ab initio training data are needed. We introduce a general method for mapping trained kernel models onto equivalent polynomial models whose prediction cost is much lower and independent of the training set size. As a demonstration, we perform direct two-phase simulations of heterogeneous H 2 turnover on the Pt(111) catalyst surface at chemical accuracy. The model trains itself in three days and performs at twice the speed of a ReaxFF model, while maintaining much higher fidelity to DFT and excellent agreement with experiment.

42 ENGINEERING↗
DOE OSTI2022

Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals

Several studies suggest that metal ordering within metal–organic frameworks (MOFs) is important for understanding how MOFs behave in relevant applications; however, these siting trends can be difficult to determine experimentally. To garner insight into the energetic driving forces that may lead to nonrandom ordering within heterometallic MOFs, we employ density functional theory (DFT) calculations on several bimetallic metal–organic crystals composed of Nd and Yb metal atoms. We also investigate the metal siting trends for a newly synthesized MOF. Our DFT-based energy of mixing results suggest that Nd will likely occupy sites with greater access to electronegative atoms and that local homometallic domains within a mixed-metal Nd–Yb system are favored. We also explore the use of less computationally extensive methods such as classical force fields and cluster expansion models to understand their feasibility for large system sizes. Here, this study highlights the impact of metal ordering on the energetic stability of heterometallic MOFs and crystal structures.

energy of mixing↗
DOE OSTI2021

Collective Analysis of Alpha Particle Losses Due to Self-Absorption by Mass Loading on Radioactive Particulate Glass Fiber Filters

In this study, we derived a relationship between filter mass loading and the percent loss during analysis using the mass loading data collected from six previous studies of self-absorption. Components of mass loading include particulate dust, radioactive particulates, and filter material. In a research report published in 1984, Higby calculated a minimum burial depth for an alpha particle to be lost due to absorption (100% loss) of about 3.7 mg/cm 2 based on calculations for the range of 239-Pu alpha particles in glass fiber filters. From there, Higby concluded that a correction factor of 0.85 assumes approximately 15% losses in the count rate of both alpha and beta particles. In 2000, Luetzelschwab et al. recommended assuming a 40% loss at a loading of 3.3 mg/cm 2 and a 28% loss for a loading of 2.3 mg/cm 2 which included the frontal face mass of the filter. More recently, the 100% losses due to absorption were reported to be in the 10 mg/cm 2 range. Presented here is a trinomial relationship method of relating percent loss due to self-absorption to filter mass loading, based on data reported by Higby, Luetzelschwab et al., Huang et al., Barnett et al., Smith et al., and Hogue et al. Under normal operating conditions at the stacks monitored by Effluent Management, the mass loading of sample filters averages 0.09 ± 0.12 (2s) mg/cm 2 (excluding negative values and outliers) and ranges from 0 mg/cm 2 to 0.24 mg/cm 2 . Based on current mass loading results for Effluent Management stack sample filters, the forced-zero trinomial relationship method estimated self-absorption losses of less than 5%. Because American National Standards Institute/Health Physics Society N13.1-2011 guidelines indicate a correction factor should be used when the penetration of radioactive material into the collection media or self-absorption of radiation by the material collected would reduce the count rate by more than 5%, it is possible continued application of a correction factor to the Effluent Management stack samples is no longer necessary. Nevertheless, continuing to assign a correction factor at the 5% threshold (i.e., 0.95) would be a conservative approach.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Measurement of ablation threshold of oxide-film-coated aluminium nanoparticles irradiated by femtosecond laser pulses

We report the results of experiments on estimation of femtosecond laser threshold intensity at which nanoparticles are removed from the substrate surface. The studies are performed with nanoparticles obtained by femtosecond laser ablation of pure aluminium in distilled water. The attenuation (or extinction, i.e. absorption and scattering) spectra of nanoparticles are measured at room temperature in the UV and optical wavelength ranges. The size of nanoparticles is determined using atomic force microscopy. A new method of scanning photoluminescence is proposed to evaluate the threshold of nanoparticle removal from the surface of a glass substrate exposed to IR femtosecond laser pulses with intensities 10{sup 11} – 10{sup 13} W cm{sup -2}. (interaction of laser radiation with matter)

36 MATERIALS SCIENCE↗
DOE OSTI2015

Pressure induced structural phase transition in IB transition metal nitrides compounds

Transition metal mononitrides are known as refractory compounds, and they have, relatively, high hardness, brittleness, melting point, and superconducting transition temperature, and they also have interesting optical, electronic, catalytic, and magnetic properties. Evolution of structural properties would be an important step towards realizing the potential technological scenario of this material of class. In the present study, an effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions in IB transition metal nitrides TMN [TM = Cu, Ag, and Au] compounds. The long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

p{sup +}-doping analysis of laser fired contacts for silicon solar cells by Kelvin probe force microscopy

Local rear contacts for silicon passivated emitter and rear contact solar cells can be established by point-wise treating an Al layer with laser radiation and thereby establishing an electrical contact between Al and Si bulk through the dielectric passivation layer. In this laser fired contacts (LFC) process, Al can establish a few μm thick p{sup +}-doped Si region below the metal/Si interface and forms in this way a local back surface field which reduces carrier recombination at the contacts. In this work, the applicability of Kelvin probe force microscopy (KPFM) to the investigation of LFCs considering the p{sup +}-doping distribution is demonstrated. The method is based on atomic force microscopy and enables the evaluation of the lateral 2D Fermi-level characteristics at sub-micrometer resolution. The distribution of the electrical potential and therefore the local hole concentration in and around the laser fired region can be measured. KPFM is performed on mechanically polished cross-sections of p{sup +}-doped Si regions formed by the LFC process. The sample preparation is of great importance because the KPFM signal is very surface sensitive. Furthermore, the measurement is responsive to sample illumination and the height of the applied voltage between tip and sample. With other measurement techniques like micro-Raman spectroscopy, electrochemical capacitance-voltage, and energy dispersive X-ray analysis, a high local hole concentration in the range of 10{sup 19 }cm{sup −3} is demonstrated in the laser fired region. This provides, in combination with the high spatial resolution of the doping distribution measured by KPFM, a promising approach for microscopic understanding and further optimization of the LFC process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes

The evaporation/condensation coefficient (β) and the evaporation rate (γ) for n-dodecane vs. temperature, gas pressure, gas and liquid density, and solvation effects at a droplet surface are analysed using quantum chemical density functional theory calculations of several ensembles of conformers of n-dodecane molecules in the gas phase (hybrid functional ωB97X-D with the cc-pVTZ and cc-pVDZ basis sets) and in liquid phase (solvation method: SMD/ωB97X-D). It is shown that β depends more strongly on a number of neighbouring molecules interacting with an evaporating molecule at a droplet surface (this number is estimated through changes in the surface Gibbs free energy of solvation) than on pressure in the gas phase or conformerisation and cross-conformerisation of molecules in both phases. Thus, temperature and the surrounding effects at droplet surfaces are the dominant factors affecting the values of β for n-dodecane molecules. These values are shown to be similar (at reduced temperatures T/T{sub c} < 0.8) or slightly larger (at T/T{sub c} > 0.8) than the values of β calculated by the molecular dynamics force fields (MD FF) methods. This endorses the reliability of the previously developed classical approach to estimation of β by the MD FF methods, except at temperatures close to the critical temperature.

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

Unraveling the impact of initial choices and in-loop interventions on learning dynamics in autonomous scanning probe microscopy

The current focus in Autonomous Experimentation (AE) is on developing robust workflows to conduct the AE effectively. This entails the need for well-defined approaches to guide the AE process, including strategies for hyperparameter tuning and high-level human interventions within the workflow loop. This paper presents a comprehensive analysis of the influence of initial experimental conditions and in-loop interventions on the learning dynamics of Deep Kernel Learning (DKL) within the realm of AE in scanning probe microscopy. We explore the concept of the “seed effect,” where the initial experiment setup has a substantial impact on the subsequent learning trajectory. Additionally, we introduce an approach of the seed point interventions in AE allowing the operator to influence the exploration process. Using a dataset from Piezoresponse Force Microscopy on PbTiO 3 thin films, we illustrate the impact of the “seed effect” and in-loop seed interventions on the effectiveness of DKL in predicting material properties. The study highlights the importance of initial choices and adaptive interventions in optimizing learning rates and enhancing the efficiency of automated material characterization. This work offers valuable insights into designing more robust and effective AE workflows in microscopy with potential applications across various characterization techniques.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb –London –Pauli (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation

Dislocations are the primary carriers of plasticity in metallic materials. Understanding the basic mechanisms for dislocation movement is paramount to predicting the material mechanical response. Relying on atomistic simulations, we observe a transition from non-Arrhenius to Arrhenius behavior in the rate of an edge dislocation overcoming the long-range elastic interaction with a prismatic loop in tungsten. Close to the critical resolved shear stress, the process shows a non-Arrhenius behavior at low temperatures. However, as the temperature increases, the activation entropy starts to dominate, leading to a traditional Arrhenius-like behavior. Here, we have computed the activation entropy analytically along the minimum energy path following Schoeck’s method, which captures the cross-over between anti-Arrhenius and Arrhenius domains. Also, the Projected Average Force Integrator (PAFI), another simulation method to compute free energies along an initial transition path, exhibits considerable concurrence with Schoeck’s formalism. We conclude that entropic effects need to be considered to understand processes involving dislocations bypassing elastic barriers close to the critical resolved shear stress. More work needs to be performed to fully understand the discrepancies between Schoeck’s and PAFI compared to molecular dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Thermal Decomposition Synthesis of MgFe{sub 2}O{sub 4} Nanoparticles for Magnetic Hyperthermia

In this work, the effects of the thermal decomposition temperature and time on the structure, cation distributions, magnetic properties, and AC magnetically induced heating characteristics of MgFe{sub 2}O{sub 4} nanoparticles were investigated. The structure and cation distributions between the tetrahedral and octahedral sites determined by X-ray diffraction method showed single-phase MgFe{sub 2}O{sub 4} nanoparticles had a partially inverse structure. The inversion coefficient increased using high reaction temperature and time. The square-like shape and small magnesium ferrite nanoparticles with narrow particle size distribution were synthesized at high reaction temperatures, as observed by transmission electron microscopy. Magnetic properties of MgFe{sub 2}O{sub 4} nanoparticles studied by vibrating sample magnetometry showed the ferrimagnetic characteristics with the highest saturation magnetization of 24 emu/g at a reaction temperature of 300 °C for 60 min. Furthermore, the AC magnetically induced heating characteristics of MgFe{sub 2}O{sub 4} nanoparticles were correlated to the saturation magnetization and coercivity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Adaptive enhanced sampling by force-biasing using neural networks

A machine learning assisted method is presented for molecular simulation of systems with rugged free energy landscapes. The method is general and can be combined with other advanced sampling techniques. In the particular implementation proposed here, it is illustrated in the context of an adaptive biasing force approach where, rather than relying on discrete force estimates, one can resort to a self-regularizing artificial neural network to generate continuous, estimated generalized forces. By doing so, the proposed approach addresses several shortcomings common to adaptive biasing force and other algorithms. Specifically, the neural network enables smooth estimates of generalized forces in sparsely sampled regions, force estimates in previously unexplored regions, and continuous force estimates with which to bias the simulation, as opposed to biases generated at specific points of a discrete grid. The usefulness of the method is illustrated with three different examples, chosen to highlight the wide range of applicability of the underlying concepts. In all three cases, the new method is found to enhance considerably the underlying traditional adaptive biasing force approach. Furthermore, the method is also found to provide improvements over previous implementations of neural network assisted algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Cutting force estimation from machine learning and physics-inspired data-driven models utilizing accelerometer measurements

Monitoring cutting forces for process control may be challenging because force measurements typically require invasive instrumentation. To remedy this situation, two new methods were recently developed to estimate cutting forces in real time based on the use of on-machine accelerometer measurements. One method uses machine learning, while another uses a physics-inspired data-driven approach, to generate a model that estimates cutting forces from on-machine accelerations. The estimated forces from both approaches were compared against cutting force data collected during various milling operations on several machine tools. The results reveal the advantages and disadvantages of each model to estimate real-time cutting forces.

Vogl, Greg↗
DOE OSTI2014

The magnetic field of active region 11158 during the 2011 February 12-17 flares: Differences between photospheric extrapolation and coronal forward-fitting methods

We developed a coronal nonlinear force-free field (COR-NLFFF) forward-fitting code that fits an approximate nonlinear force-free field (NLFFF) solution to the observed geometry of automatically traced coronal loops. In contrast to photospheric NLFFF codes, which calculate a magnetic field solution from the constraints of the transverse photospheric field, this new code uses coronal constraints instead, and this way provides important information on systematic errors of each magnetic field calculation method, as well as on the non-force-freeness in the lower chromosphere. In this study we applied the COR-NLFFF code to NOAA Active Region 11158, during the time interval of 2011 February 12-17, which includes an X2.2 GOES-class flare plus 35 M- and C-class flares. We calculated the free magnetic energy with a 6 minute cadence over 5 days. We find good agreement between the two types of codes for the total nonpotential E{sub N} and potential energy E{sub P} but find up to a factor of 4 discrepancy in the free energy E {sub free} = E{sub N} – E{sub P} and up to a factor of 10 discrepancy in the decrease of the free energy ΔE {sub free} during flares. The coronal NLFFF code exhibits a larger time variability and yields a decrease of free energy during the flare that is sufficient to satisfy the flare energy budget, while the photospheric NLFFF code shows much less time variability and an order of magnitude less free-energy decrease during flares. The discrepancy may partly be due to the preprocessing of photospheric vector data but more likely is due to the non-force-freeness in the lower chromosphere. We conclude that the coronal field cannot be correctly calculated on the basis of photospheric data alone and requires additional information on coronal loop geometries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Technical Note: Estimating Aerosol Effects on Cloud Radiative Forcing

Estimating anthropogenic aerosol effects on the planetary energy balance through the aerosol influence on clouds using the difference in cloud radiative forcing from simulations with and without anthropogenic emissions produces estimates that are positively biased. A more representative method is suggested using the difference in cloud radiative forcing calculated with aerosol radiative effects neglected. The method also yields an aerosol radiative forcing decomposition that includes a term quantifying the impact of changes in surface albedo. The method requires only two additional diagnostic calculations: the whole-sky and clear-sky top-of-atmosphere radiative flux with aerosol radiative effects neglected.

aerosol↗
DOE OSTI2016

A coarse-grain force field for RDX: Density dependent and energy conserving

We describe the development of a density-dependent transferable coarse-grain model of crystalline hexahydro-1,3,5-trinitro-s-triazine (RDX) that can be used with the energy conserving dissipative particle dynamics method. The model is an extension of a recently reported one-site model of RDX that was developed by using a force-matching method. The density-dependent forces in that original model are provided through an interpolation scheme that poorly conserves energy. The development of the new model presented in this work first involved a multi-objective procedure to improve the structural and thermodynamic properties of the previous model, followed by the inclusion of the density dependency via a conservative form of the force field that conserves energy. The new model accurately predicts the density, structure, pressure-volume isotherm, bulk modulus, and elastic constants of the RDX crystal at ambient pressure and exhibits transferability to a liquid phase at melt conditions.

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

A consistent and conservative Phase-Field method for multiphase incompressible flows

In the present study, a consistent and conservative Phase-Field method, including both the model and scheme, is developed for multiphase flows with an arbitrary number of immiscible and incompressible fluid phases. The consistency of mass conservation and the consistency of mass and momentum transport are implemented to address the issue of physically coupling the Phase-Field equation, which locates different phases, to the hydrodynamics. These two consistency conditions, as illustrated, provide the “optimal” coupling because (i) the new momentum equation resulting from them is Galilean invariant and implies the kinetic energy conservation, regardless of the details of the Phase-Field equation, and (ii) failures of satisfying the second law of thermodynamics or the consistency of reduction of the multiphase flow model only result from the same failures of the Phase-Field equation but are not due to the new momentum equation. Physical interpretation of the consistency conditions and their formulations are first provided, and general formulations that are obtained from the consistency conditions and independent of the interpretation of the velocity are summarized. Then, the present consistent and conservative multiphase flow model is completed by selecting a reduction consistent Phase-Field equation. Several novel techniques are developed to inherit the physical properties of the multiphase flows after discretization, including the gradient-based phase selection procedure, the momentum conservative method for the surface force, and the general theorems to preserve the consistency conditions on the discrete level. Equipped with those novel techniques, a consistent and conservative scheme for the present multiphase flow model is developed and analyzed. The scheme satisfies the consistency conditions, conserves the mass and momentum, and assures the summation of the volume fractions to be unity, on the fully discrete level and for an arbitrary number of phases. All those properties are numerically validated. Finally, numerical applications demonstrate that the present model and scheme are robust and effective in studying complicated multiphase dynamics, especially for those with large-density ratios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

An integral equation formulation for rigid bodies in Stokes flow in three dimensions

Here we present a new derivation of a boundary integral equation (BIE) for simulating the three-dimensional dynamics of arbitrarily-shaped rigid particles of genus zero immersed in a Stokes fluid, on which are prescribed forces and torques. Our method is based on a single-layer representation and leads to a simple second-kind integral equation. It avoids the use of auxiliary sources within each particle that play a role in some classical formulations. We use a spectrally accurate quadrature scheme to evaluate the corresponding layer potentials, so that only a small number of spatial discretization points per particle are required. The resulting discrete sums are computed in $\mathscr{O}(n)$ time, where n denotes the number of particles, using the fast multipole method (FMM). The particle positions and orientations are updated by a high-order time-stepping scheme. We illustrate the accuracy, conditioning and scaling of our solvers with several numerical examples.

97 MATHEMATICS AND COMPUTING↗