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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NOx during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

02 PETROLEUM↗
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NO x during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

42 ENGINEERING↗
DOE OSTI2015

The preliminary results: Seismic ambient noise Rayleigh wave tomography around Merapi volcano, central Java, Indonesia

Ambient noise tomography is relatively a new method for imaging the shallow structure of the Earth subsurface. We presents the application of this method to produce a Rayleigh wave group velocity maps around the Merapi Volcano, Central Java. Rayleigh waves group velocity maps were reconstructed from the cross-correlation of ambient noise recorded by the DOMERAPI array which consists 43 broadband seismometers. In the processing stage, we first filtered the observation data to separatethe noise from the signal that dominated by the strong volcanic activities. Next, we cross-correlate the filtered data and stack to obtain the Green’s function for all possible station pairs. Then we carefully picked the peak of each Green’s function to estimate the dispersion trend and appliedMultiple Filter Technique to obtain the dispersion curve. Inter-station group velocity curvesare inverted to produceRayleigh wave group velocity maps for periods 1 to 10 s. The resulted Rayleigh group velocity maps show the interesting features around the Merapi Volcano which generally agree with the previous studies. Merapi-Lawu Anomaly (MLA) is emerged as a relatively low anomaly in our group velocity maps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Relative Source Time Functions, Spectral Ratios, and Near‐Source Spallation in the Source Physics Experiment Phase I Chemical Explosions

The Source Physics Experiment (SPE) Phase I was composed of six chemical explosions at the Nevada National Security Sites (NNSS) between 2011 and 2016. The experiment provided a robust set of dense, local to regional distance observations suitable for characterizing shallow chemical explosions located within the same borehole. We investigate the time-dependent source processes of each chemical explosion using Relative Source Time Function (RSTF) estimation, derived from five linear seismometer profiles located between 100 and 2000 m of the shot location. The RSTF estimate provide a detailed characterization of each chemical explosion's time-history. Subsequent modeling efforts suggest these measurements may be useful for precise characterization of explosion processes and spallation. RSTF estimation allows us to expand our understanding of the SPE Phase I chemical explosion series. Application of these techniques contributes to our understanding of explosion source physics and facilitates future applications to additional seismic source experiments and characterization of explosion phenomenology.

58 GEOSCIENCES↗
DOE OSTI2017

Evolution of Interstellar Medium, Star Formation, and Accretion at High Redshift

ALMA observations of the long wavelength dust continuum are used to estimate the interstellar medium (ISM) masses in a sample of 708 galaxies at z = 0.3 to 4.5 in the COSMOS field. The galaxy sample has known far-infrared luminosities and, hence, star formation rates (SFRs) and stellar masses (M{sub ∗}) from the optical–infrared spectrum fitting. The galaxies sample SFRs from the main sequence (MS) to 50 times above the MS. The derived ISM masses are used to determine the dependence of gas mass on redshift, M{sub ∗}, and specific SFR (sSFR) relative to the MS. The ISM masses increase approximately with the 0.63 power of the rate of increase in SFRs with redshift and the 0.32 power of the sSFR/sSFR{sub MS}. The SF efficiencies also increase as the 0.36 power of the SFR redshift evolution and the 0.7 power of the elevation above the MS; thus the increased activities at early epochs are driven by both increased ISM masses and SF efficiency. Using the derived ISM mass function, we estimate the accretion rates of gas required to maintain continuity of the MS evolution (>100 M{sub ⊙} yr{sup −1} at z > 2.5). Simple power-law dependencies are similarly derived for the gas accretion rates. We argue that the overall evolution of galaxies is driven by the rates of gas accretion. The cosmic evolution of total ISM mass is estimated and linked to the evolution of SF and active galactic nucleus activity at early epochs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The AMUSING++ Nearby Galaxy Compilation. I. Full Sample Characterization and Galactic-scale Outflow Selection

We present here AMUSING++: the largest compilation of nearby galaxies observed with the MUSE integral-field spectrograph so far. This collection consists of 635 galaxies from different MUSE projects covering the redshift interval 0.0002 < z < 0.1. The sample and its main properties are characterized and described here. It includes galaxies of almost all morphological types, with a good coverage in its color–magnitude diagram, within the stellar mass range between 10{sup 8} and 10{sup 12} M {sub ⊙}, and with properties resembling those of a diameter-selected sample. The AMUSING++ sample is, therefore, suitable for studying, with unprecendented detail, the properties of nearby galaxies at global and local scales, providing us with more than 50 million individual spectra. We use this compilation to investigate the presence of galactic outflows. We exploit the use of combined emission-line images to explore the shape of the different ionized components and the distribution along classical diagnostic diagrams to disentangle the different ionizing sources across the optical extension of each galaxy. We use the cross-correlation function to estimate the level of symmetry of the emission lines as an indication of the presence of shocks and/or active galactic nuclei. We uncovered a total of 54 outflows, comprising ∼8% of the sample. A large number of the discovered outflows correspond to those driven by active galactic nuclei (∼60%), suggesting some bias in the selection of our sample. No clear evidence was found that outflow host galaxies are highly star-forming, and outflows appear to be found within all galaxies around the star-formation sequence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Exploring the Mass-loss Histories of the Red Supergiants

We report mid- to far-infrared imaging and photometry from 7 to 37 μm with SOFIA/FORCAST and 2 μm adaptive optics imaging with LBTI/LMIRCam of a large sample of red supergiants (RSGs) in four Galactic clusters: RSGC1, RSGC2 = Stephenson 2, RSGC3, and NGC 7419. The RSGs in these clusters cover their expected range in luminosity and initial mass from ≈9 to more than 25 M {sub ⊙}. The population includes examples of very late-type RSGs such as MY Cep, which may be near the end of the RSG stage, high-mass-losing maser sources, yellow hypergiants, and post-RSG candidates. Many of the stars and almost all of the most luminous have spectral energy distributions (SEDs) with extended infrared excess radiation at the longest wavelengths. To best model their SEDs, we use the DUSTY code with a variable radial density distribution function to estimate their mass-loss rates. Our M-dot –luminosity relation for 42 RSGs basically follows the classical de Jager curve, but at luminosities below 10{sup 5} L{sub ⊙}, we find a significant population of RSGs with M-dot below the de Jager relation. At luminosities above 10{sup 5} L {sub ⊙}, there is a rapid transition to higher mass-loss rates that approximates and overlaps the de Jager curve. We recommend that instead of using a linear relation or single curve, the empirical M-dot –luminosity relation is better represented by a broad band. Interestingly, the transition to much higher M-dot at about 10{sup 5} L {sub ⊙} corresponds approximately to an initial mass of 18–20 M {sub ⊙}, which is close to the upper limit for RSGs becoming Type II supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

OBSERVATION OF TeV GAMMA RAYS FROM THE UNIDENTIFIED SOURCE HESS J1841-055 WITH THE ARGO-YBJ EXPERIMENT

We report the observation of a very high energy {gamma}-ray source whose position is coincident with HESS J1841-055. This source has been observed for 4.5 years by the ARGO-YBJ experiment from 2007 November to 2012 July. Its emission is detected with a statistical significance of 5.3 standard deviations. Parameterizing the source shape with a two-dimensional Gaussian function, we estimate an extension {sigma}=(0.40{sup +0.32}{sub -0.22}){sup o}, which is consistent with the HESS measurement. The observed energy spectrum is dN/dE = (9.0 {+-} 1.6) Multiplication-Sign 10{sup -13}(E/5 TeV){sup -2.32{+-}0.23} photons cm{sup -2} s{sup -1} TeV{sup -1}, in the energy range 0.9-50 TeV. The integral {gamma}-ray flux above 1 TeV is 1.3 {+-} 0.4 Crab, which is 3.2 {+-} 1.0 times the flux derived by HESS. The differences in the flux determination between HESS and ARGO-YBJ and possible counterparts at other wavelengths are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

RESOLVING THE ACTIVE GALACTIC NUCLEUS AND HOST EMISSION IN THE MID-INFRARED USING A MODEL-INDEPENDENT SPECTRAL DECOMPOSITION

We present results on the spectral decomposition of 118 Spitzer Infrared Spectrograph (IRS) spectra from local active galactic nuclei (AGNs) using a large set of Spitzer/IRS spectra as templates. The templates are themselves IRS spectra from extreme cases where a single physical component (stellar, interstellar, or AGN) completely dominates the integrated mid-infrared emission. We show that a linear combination of one template for each physical component reproduces the observed IRS spectra of AGN hosts with unprecedented fidelity for a template fitting method with no need to model extinction separately. We use full probability distribution functions to estimate expectation values and uncertainties for observables, and find that the decomposition results are robust against degeneracies. Furthermore, we compare the AGN spectra derived from the spectral decomposition with sub-arcsecond resolution nuclear photometry and spectroscopy from ground-based observations. We find that the AGN component derived from the decomposition closely matches the nuclear spectrum with a 1σ dispersion of 0.12 dex in luminosity and typical uncertainties of ∼0.19 in the spectral index and ∼0.1 in the silicate strength. We conclude that the emission from the host galaxy can be reliably removed from the IRS spectra of AGNs. This allows for unbiased studies of the AGN emission in intermediate- and high-redshift galaxies—currently inaccesible to ground-based observations—with archival Spitzer/IRS data and in the future with the Mid-InfraRed Instrument of the James Webb Space Telescope. The decomposition code and templates are available at http://denebola.org/ahc/deblendIRS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Consequences and benefits of utilizing continuous vibro-impact representations in constrained pipeline conveying fluid systems

Here, the effectiveness of continuous vibro-impact forcing representations for the cantilevered pipe that conveys fluid is explored and analyzed. The previously accepted forcing model utilizing a smoothened trilinear spring is estimated using three continuous forcing representations, namely, polynomial, rational polynomial, and hyperbolic tangent. The accuracy of the estimated forcing functions is investigated and analyzed by calculating the root mean square error, and bifurcation diagrams are generated and compared to the nominal system. Additionally, the dynamic response of the system is further characterized using Poincare maps, power spectra, and basins of attraction. Once all continuous forcing representations are analyzed and compared to the nominal system, the computational cost of each method is examined, and further limitations of the hyperbolic tangent method are discovered. It is proved that the hyperbolic tangent forcing representation most accurately captures the dynamic response of the pipeline, and the least accurate representation is the rational polynomial representation. Additionally, considerable computational cost is saved when employing the hyperbolic tangent representation compared to the discontinuous representation.

42 ENGINEERING↗
DOE OSTI2021

NO x adsorption with CO and C 2 H 4 on Pd/SSZ-13: Experiments and modeling

A transient monolith model containing microkinetic schemes for NO uptake and release over Pd/SSZ-13 without and with reductants CO or C2H4 is presented. The scheme involves three cationic Pd species (Z – [PdOH] + , Z – Pd 2+ Z – , Z – Pd + ) as the active sites during uptake of NO, CO and C 2 H 4 , and their desorption and conversion at higher temperature. Kinetic parameters are estimated through a combination of density functional theory (DFT) estimates and a fit of uptake, desorption and conversion data. The tuned model is validated at different uptake temperatures, ramp rates, and flowrates. A “degree of uptake control” parameter is defined that helps to identify the step(s) that are uptake controlling. The model helps to interpret the data features and is used to identify operating conditions to meet application-relevant performance metrics, including NO trapping efficiency and NO release temperature. Furthermore, the model demonstrates higher NO uptake on Pd/SSZ-13 compared to Pd/ZSM-5.

42 ENGINEERING↗
DOE OSTI2014

The role of wellbore remediation on the evolution of groundwater quality from CO₂ and brine leakage

Long-term storage of CO₂ in underground reservoirs requires a careful assessment to evaluate risk to groundwater sources. The focus of this study is to assess time-frames required to restore water quality to pre-injection levels based on output from complex reactive transport simulations that exhibit plume retraction within a 200-year simulation period. We examined the relationship between plume volume, cumulative injected CO₂ mass, and permeability. The role of mitigation was assessed by projecting falloffs in plume volumes from their maximum peak levels with a Gaussian function to estimate plume recovery times to reach post-injection groundwater compositions. The results show a strong correlation between cumulative injected CO₂ mass and maximum plume pH volumes and a positive correlation between CO₂ flux, cumulative injected CO₂, and plume recovery times, with secondary dependence on permeability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Model Evaluation and Hindcasting: An Experiment with an Integrated Assessment Model

Integrated assessment models have been extensively used for analyzing long term energy and greenhouse emissions trajectories and have influenced key policies on this subject. Though admittedly these models are focused on the long term trajectories, how well these models are able to capture historical dynamics is an open question. In a first experiment of its kind, we present a framework for evaluation of such integrated assessment models. We use Global Change Assessment Model for this zero order experiment, and focus on the building sector results for USA. We calibrate the model for 1990 and run it forward up to 2095 in five year time steps. This gives us results for 1995, 2000, 2005 and 2010 which we compare to observed historical data at both fuel level and service level. We focus on bringing out the key insights for the wider process of model evaluation through our experiment with GCAM. We begin with highlighting that creation of an evaluation dataset and identification of key evaluation metric is the foremost challenge in the evaluation process. Our analysis highlights that estimation of functional form of the relationship between energy service demand, which is an unobserved variable, and its drivers is a significant challenge in the absence of adequate historical data for both the dependent and driver variables. Historical data availability for key metrics is a serious limiting factor in the process of evaluation. Interestingly, service level data against which such models need to be evaluated are itself a result of models. Thus for energy services, the best we can do is compare our model results with other model results rather than observed and measured data. We show that long term models, by the nature of their construction, will most likely underestimate the rapid growth in some services observed in a short time span. Also, we learn that modeling saturated energy services like space heating is easier than modeling unsaturated services like space cooling and understanding that how far a service is from its saturation level is a key question which we probably don’t have an answer to. Finally and most importantly, even if long term models partially miss the short term dynamics, the long term insights provides by these models is fairly robust. We conclude by highlighting that our work is the first step in the much wider process of integrated assessment model evaluation and will hence have its own limitations. Future evaluation research work should build upon this zero order experiment for improving our modeling of human and coupled earth systems.

building energy↗
DOE OSTI2018

Mechanism-based constitutive modeling of ZEK100 magnesium alloy with crystal plasticity and in-situ HEXRD experiment

The constitutive behavior of a hexagonal close-packed (HCP) polycrystalline ZEK100 magnesium alloy was investigated here using combined high energy X-ray diffraction (HEXRD) from a synchrotron source and crystal plasticity modeling approach. The in-situ tensile test data coupled with the HEXRD enabled the tracking of the lattice strain evolution during deformation. The microscopic behavior represented by lattice strain and the macroscopic behavior represented by stress-strain curves were then used together as objective function to estimate the critical resolved shear stress (CRSS) and hardening parameters of available slip and deformation twin systems in the ZEK100 alloy. An enhanced predominant twinning reorientation (ePTR) scheme was proposed in the current work, and the ePTR parameters were determined for the first time by the use of basal plane peak intensity along loading direction measured from HEXRD. Two crystal plasticity models, the computationally efficient elastic-plastic self-consistent (EPSC) and crystal plasticity finite element (CPFE) models, were developed incorporating the deformation twinning for the HCP-structured metals. The determined constitutive parameters were further validated by comparing the predicted deformation texture with the measured one. The work provides a useful and computationally-efficient modeling scheme to understand the slip/twin induced deformation behaviors of the ZEK100 alloy in micro- and macro-scales.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experimental and Computational Evaluation of Lipidomic In-Source Fragmentation as a Result of Postionization with Matrix-Assisted Laser Desorption/Ionization

Matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) can provide spatially resolved molecular information about a sample. Recently, a postionization approach (MALDI-2) has been commercially integrated with MALDI-MSI, allowing for bettered sensitivity and consequent improved spatial resolution. While advantages of MALDI-2 have previously been established, we demonstrate here statistically increased in-source fragmentation (ISF) results from postionization with a commercial instrument. Via lipid standard analyses, known MALDI ISF pathways (e.g., loss of trimethylamine) were statistically increased in MALDI-2 compared to MALDI-1 (65–172% increase in fragmentation). Gas phase molecular modeling with density functional theory estimated that the most-weighted virtual orbitals to excite within lipids involve ester and phosphate bonds. Protonated lipid excitation energies are furthermore red-shifted compared to those of other adduct types [e.g., 254 nm for protonated PC(16:0/18:1)] and approach the MALDI-2 laser energy (266 nm). Analysis of rat brain homogenate detected statistically more positive-ion mode peaks with MALDI-2 (1090) than that with MALDI-1 (719), where Kernel density estimations showed that the majority of this enhancement occurs with low m/z ions (i.e., m/z 75–500). Taken together with the lipid standard data, these observations may indicate ISF due to postionization. Finally, while artifact contributions from matrix blanks were also noted, both experimental and computational data sets suggest that the overall extent of ISF is statistically increased in MALDI-2 compared to MALDI-1.

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

Spatiotemporal and Statistical Mapping of Transition Metal Equilibria in Alkaline Media

Transition metal dissolution and redeposition (D/R) kinetics in alkaline media play a critical role in various chemical and electrochemical processes. Competitive reaction kinetics between different transition metals can modulate individual metal behavior in these processes. To date, these phenomena have remained largely unmeasured, and even when captured, they are difficult to statistically characterize due to their dynamic nature, simultaneous occurrence, and spatially heterogeneous nature. Here, in this study, we develop a statistical analysis framework based on in situ and operando X-ray fluorescence microscopy (XFM) to investigate the relative D/R kinetics of multiple transition metals in alkaline media. By employing statistical analysis, we quantify the spatial distribution of D/R species and assess the rate at which the system reaches equilibrium under varying reaction conditions. We show that pH does not simply change the rate of dissolution and redeposition, but reorganizes the cross-element kinetic correlations among Ni, Fe, and Mn and accelerates the spatial equilibration of D/R events, as quantified through correlation analysis, reaction-rate estimation, probability function distributions, and texture-based monitoring statistics. Additionally, we demonstrate how modifying the solvent environment can influence D/R kinetics, providing a pathway for tuning materials synthesis and process optimization. Our study offers valuable insights into the complex interplay between different transition metals and provides a reliable statistical framework for spatial analysis of diverse imaging data sets, enabling deeper extraction of latent information across multiple modalities.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Stochastic simulation of electron avalanches on supercomputers

In the paper, we present a three-dimensional parallel Monte Carlo algorithm named ELSHOW which is developed for simulation of electron avalanches in gases. Parallel implementation of the ELSHOW was made on supercomputers with different architectures (massive parallel and hybrid ones). Using the ELSHOW, calculations of such integral characteristics as the number of particles in an avalanche, the coefficient of impact ionization, the drift velocity, and the others were made. Also, special precise computations were made to select an appropriate size of the time step using the technique of dependent statistical tests. Particularly, the algorithm consists of special methods of distribution modeling, a lexicographic implementation scheme for “branching” of trajectories, justified estimation of functionals. A comparison of the obtained results for nitrogen with previously published theoretical and experimental data was made.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Importance sampling large deviations in nonequilibrium steady states. I

Large deviation functions hold information on the stability and response of systems driven into nonequilibrium steady states and in such a way are similar to free energies for systems at equilibrium. As with equilibrium free energies, evaluating large deviation functions numerically for all but the simplest systems is difficult because by construction they depend on exponentially rare events. In this first paper of a series, we assess different trajectory-based sampling methods capable of computing large deviation functions of time integrated observables within nonequilibrium steady states. We highlight some convergence criteria and best practices using a number of different models, including a biased Brownian walker, a driven lattice gas, and a model of self-assembly. We show how two popular methods for sampling trajectory ensembles, transition path sampling and diffusion Monte Carlo, suffer from exponentially diverging correlations in trajectory space as a function of the bias parameter when estimating large deviation functions. Improving the efficiencies of these algorithms requires introducing guiding functions for the trajectories.

74 ATOMIC AND MOLECULAR PHYSICS↗