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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Comprehensive Assessment of the Accuracy of the Ideal Adsorbed Solution Theory for Predicting Binary Adsorption of Gas Mixtures in Porous Materials

Quantifying the adsorption of chemical mixtures in porous adsorbents is critical to developing these materials for useful separation applications. The ideal adsorbed solution theory (IAST) is the most widely applied mixing theory for predicting mixture adsorption using single-component adsorption data, but a perceived lack of experimental data has limited previous efforts to explore the accuracy of IAST in a systematic way. In this paper, we take advantage of a large collection of binary experimental data for gas adsorption that became available recently to tackle this issue. Specifically, we identify more than 400 examples in which binary adsorption data and single-component data are available in the same publication and apply IAST to all these examples. This analysis includes experimental data from 63 gas mixtures of 37 different molecular species and 174 different adsorbents. In addition to being the most systematic evaluation to date of the accuracy of IAST for gas adsorption, these data will be valuable for future efforts to test or develop mixing theories that improve upon IAST.

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

PathTracer Comprehensively Identifies Hypoxia-Induced Dormancy Adaptations in Mycobacterium tuberculosis

Mining large-scale data to discover biologically relevant information remains a challenge despite the rapid development of bioinformatics tools. Here, we have developed a new tool, PathTracer, to identify biologically relevant information flows by mining genome-wide protein–protein interaction networks following integration of gene expression data. PathTracer successfully mines interactions between genes and traces the most perturbed paths of perceived activities under the conditions of the study. Here, we further demonstrated the utility of this tool by identifying adaptation mechanisms of hypoxia-induced dormancy in Mycobacterium tuberculosis (Mtb).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A Comprehensive Machine Learning Model for Metal–Ligand Binding Prediction: Applications in Chemistry and Biology

A machine-learning (ML) model that predicts metal–ligand binding constants was developed using the open-source Chemprop software. The model was trained on over 30,000 experimental log K 1 values, which include both protonation and metal–ligand stability constants, comprising over 3500 ligands and 10 2 metal ions from 73 total elements, thus generalizing beyond existing limited approaches, which focus only on specific metals or ligand families. The best-performing model included a combination of SMILES-based molecular representations along with descriptors for the metal ion and experimental conditions. It had an external test R 2 value of 0.942, and MAE value of 0.834. A “SMILES-only” simpler version also produced accurate predictions and preserved the binding trends, serving as a quick and easily accessible alternative for users without computational expertise. The SMILES-only model performed comparably to density functional theory (DFT) calculations but utilized a fraction of the computational resources. The model was successfully applied across diverse domains, including bioinorganic chemistry, heavy metal remediation, and sensor development and demonstrated its effectiveness as a rapid and reliable screening tool for both academic and industrial uses.

Ligands↗
DOE OSTI2022

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Hybrid or “extended” symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT’s treatment of dispersion with better performing alternatives while at the same time extending two-body (dimer) SAPT to a many-body treatment of polarization using a self-consistent charge embedding procedure. The present work presents a systematic study of how XSAPT interaction energies and energy components converge with respect to the choice of Gaussian basis set. Errors can be reduced in a systematic way using correlation-consistent basis sets, with aug-cc-pVTZ results converged within <0.1 kcal/mol. Similar (if slightly less systematic) behavior is obtained using Karlsruhe basis sets at much lower cost, and we introduce new versions with limited augmentation that are even more efficient. Pople-style basis sets, which are more efficient still, often afford good results if a large number of polarization functions are included. The dispersion models used in XSAPT afford much faster basis-set convergence as compared to the perturbative description of dispersion in conventional SAPT, meaning that “compromise” basis sets (such as jun-cc-pVDZ) are no longer required and benchmark-quality results can be obtained using triple-ζ basis sets. The use of diffuse functions proves to be essential, especially for the description of hydrogen bonds. As a result, the “δ(Hartree–Fock)” correction for high-order induction can be performed in double-ζ basis sets without significant loss of accuracy, leading to a mixed-basis approach that offers 4× speedup over the existing (cubic scaling) XSAPT approach.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Comprehensive Kinetics on the C 7 H 7 Potential Energy Surface under Combustion Conditions

The automated kinetics workflow code, KinBot, was used to explore and characterize the regions of the C 7 H 7 potential energy surface that are relevant to combustion environments and especially soot inception. We first explored the lowest-energy region, which includes the benzyl, fulvenallene + H, and cyclopentadienyl + acetylene entry points. We then expanded the model to include two higher-energy entry points, vinylpropargyl + acetylene and vinylacetylene + propargyl. The automated search was able to uncover the pathways from the literature. In addition, three important new routes were discovered: a lower-energy pathway connecting benzyl with vinylcyclopentadienyl, a decomposition mechanism from benzyl that results in side-chain hydrogen atom loss to produce fulvenallene + H, and shorter and lower energy routes to the dimethylene-cyclopentenyl intermediates. We systematically reduced the extended model to a chemically relevant domain composed of 63 wells, 10 bimolecular products, 87 barriers, and 1 barrierless channel and constructed a master equation using the CCSD(T)-F12a/cc-pVTZ//ωB97X-D/6-311++G(d,p) level of theory to provide rate coefficients for chemical modeling. Our calculated rate coefficients show excellent agreement with measured ones. We also simulated concentration profiles and calculated branching fractions from the important entry points to provide an interpretation of this important chemical landscape.

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

Comprehensive Dynamics in a Polyelectrolyte Complex Coacervate

The linear viscoelastic response, LVR, of a hydrated polyelectrolyte complex coacervate, PEC, was evaluated over a range of frequencies, temperatures, and salt concentrations. The PEC was a nearly stoichiometric blend of a quaternary ammonium poly([3-(methacrylamido)propyl]trimethylammonium chloride), PMAPTAC, and poly(2-acrylamido-2-methyl-1-propanesulfonic acid sodium salt), PAMPS, an aliphatic sulfonate, selected because they remain fully charged over the conditions of use. Narrow molecular weight distribution polyelectrolytes were prepared using fractionation techniques. A partially deuterated version of PMAPTAC was incorporated to determine its coil radius of gyration, R g , within PECs using small-angle neutron scattering. Chain dimensions were determined to be Gaussian with a Kuhn length of 2.37 nm, which remained constant from 25 to 65 °C. The LVR for a series of matched molecular weight PECs, mostly above the entanglement threshold, exhibited crossovers of modulus versus frequency classically attributed to the reptation time, relaxation between entanglements, and the relaxation of a Kuhn length of units (the “monomer” time). The scaling for zero shear viscosity, η 0 , versus chain length, N, was η 0 ~ N 3.1 , in agreement with “sticky reptation” theory. The lifetime and activation energy, E p , of a pair between polyanion and polycation repeat units, Pol + Pol – , were determined from diffusion coefficients of salt ions within the PEC. The activation energy for LVR of salt-free PECs was 2E p , showing that the key mechanism limiting the dynamics of undoped PECs is pair exchange. An FTIR technique was used to distinguish whether SCN– acts as a counterion or a co-ion within PECs. Doping of PECs with NaSCN breaks Pol + Pol – pairing efficiently, which decreases effective cross-linking and decreases viscosity. Finally, an equation was derived that quantitatively predicts this effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Comprehensive Insights into Nucleation, Autocatalytic Growth, and Stripping Efficiency for Lithium Plating in Full Cells

Synchrotron high-energy X-ray diffraction is used to enable nondestructive detection and quantification of heterogeneous lithium plating in working batteries. In this study a LiNi 0.5 Mn 0.3 Co 0.2 O 2 /graphite pouch cell was operated under 6C fast-charge rate for greater than 1200 cycles. The magnitude and spatial distribution of lithium plating, lithium stripping, and the effect of metallic lithium deposition on lithium intercalation into graphite were quantified. Fully intercalated graphite (LiC 6 ) was detected after discharge with a lateral distribution closely correlated with lithium plating, which can be used as a higher-sensitivity indicator for lithium plating. Over an extended cycle life, the overall metallic lithium concentration followed a sigmoidal curve indicating two-stage continuous nucleation and autocatalytic growth. The lithium stripping efficiency underwent an exponential decay as a function of cycle life as the buildup of metallic lithium hindered the efficient dissolution back into the electrolyte. The findings provide direct insights into the characteristics of lithium plating and stripping under realistic fast-charge conditions.

25 ENERGY STORAGE↗
DOE OSTI2020

Sensor Fusion: Comprehensive Real-Time, On-Line Monitoring for Process Control via Visible, Near-Infrared, and Raman Spectroscopy

On-line monitoring based on optical spectroscopy provides unprecedented insight into the chemical composition of process streams or batches. Amplifying this approach through utilizing multiple forms of optical spectroscopy in sensor fusion can greatly expand the number and type of chemical species that can be identified and quantified. This is demonstrated herein, on the analysis of used nuclear fuel recycling streams: highly complex processes with multiple target and interfering analytes. The optical techniques of visible absorbance, near infrared absorbance, and Raman spectroscopy were combined to quantify plutonium (III, IV, VI), uranium (IV, VI), neptunium (IV, V, VI), and nitric acid. Chemometric modeling was used to quantify analytes in process streams in real-time and results were successfully used to enable immediate process control and generation of a product stream at a set composition ratio. This represents a significant step forward in the ability to monitor and control complex chemical processes occurring in harsh chemical environments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

SimELIT: A Novel GUI-Based Comprehensive Ion Trajectory Simulation Software for Mass Spectrometry

Ion trajectory simulation in mass spectrometry systems from injection to detection is technically challenging but very important for better understanding the ion dynamics in instrument development. Here, in this work, we present SimELIT (Simulator of Eulerian and Lagrangian Ion Trajectories), a novel ion trajectory simulation platform. SimELIT is built upon a suite of multiphysics solvers compiled into OpenFOAM (an open-source numerical solver library particularly used for computational mechanics), with a simple web-based graphical user interface (GUI) allowing users to define the details of OpenFOAM cases and run simulations. SimELIT is a modular program and can provide extensions of physics (e.g., gas flows, electrodynamic fields) and thus enable ion trajectory simulations from the ion source to detector. The current version (SimELIT) provides two numerical solvers for ion trajectory simulations–(1) a Lagrangian particle tracker in vacuum and (2) a Eulerian ion density solver in background gas in the presence of electric fields. Here, we describe the architecture of SimELIT, including its use of Docker and the React Framework, and demonstrate the computation of ion trajectories of multiple m/z values in a static/linear voltage drop in vacuum (across a 1 m long flight tube). Further, the drift motion of ions under 1 Torr pressure conditions in a static background (N 2 ) gas through a 20 V/cm static electric field is shown. The results produced from SimELIT were compared with SIMION and theoretical estimates. In addition, we report the computation of ion trajectories in electrodynamic fields within a planar FAIMS device operating at atmospheric pressure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The Response of Precipitation Extremes to the Twentieth- and Twenty-First-Century Global Temperature Change in a Comprehensive Suite of CESM1 Large Ensemble Simulation: Revisiting the Role of Forcing Agents Vs. the Role of Forcing Magnitudes

The response of precipitation extremes (PEs) to global warming is found to be nonlinear in Community Earth System Model version 1 (CESM1) and other global climate models (Pendergrass et al., 2019), which led to the concern that it is not accurate to approximate the response of PE to a single forcing as the difference between simulations with all forcing agents and those that exclude one specific forcing. This calls into question previous model-based results that the sensitivity of PE with warming due to aerosol forcing is significantly larger than that due to greenhouse gases (GHGs). We reevaluate the PE sensitivity to GHGs and aerosols using available CESM1 ensemble simulations. We show that although the PE response to warming is nonlinear in CESM1, especially for the high warming projected in the twenty-first-century, PE sensitivity to aerosols is still significantly stronger than that due to GHGs when the comparison is made within similar warming regimes to avoid the bias induced by the nonlinear behavior. But the difference is smaller than previously estimated. We also conclude that the additivity assumption is largely valid to isolate the PE response due to aerosol forcing from the paired simulations including the “all forcing” experiment when the warming regime is small (e.g., 1°C–2°C in the next few decades when aerosol forcing is projected to decline and becomes a major source of uncertainty for model projection).

58 GEOSCIENCES↗
DOE OSTI2024

A Comprehensive Stress Drop Map From Trench to Depth in the Northern Chilean Subduction Zone

We compute stress drops for earthquakes in Northern Chile recorded between 2007 and 2021. By applying two analysis techniques, (a) the spectral ratio (SR) method and (b) the spectral decomposition (SDC) method, a stress drop map for the subduction zone consisting of 51,510 stress drop values is produced. We build an extended set of empirical Green’s functions (EGF) for the SR method by systematic template matching. Outputs are used to compare with results from the SDC approach, where we apply cell-wise obtained global EGF's to compensate for the structural heterogeneity of the subduction zone. We find a good consistency of results of the two methods. The increased spatial coverage and quantity of stress drop estimates from the SDC method facilitate a consistent stress drop mapping of the different seismotectonic domains. Albeit only small differences of median stress drop, strike-perpendicular depth sections clearly reveal systematic variations, with earthquakes at different seismotectonic locations exhibiting distinct values. In particular, interface seismicity is characterized by the lowest observed median value, whereas upper plate earthquakes show noticeably higher stress drop values. Intermediate depth earthquakes show comparatively high average stress drop and a rather strong depth-dependent increase of median stress drop. Additionally, we observe spatio-temporal variability of stress drops related to the occurrence of the two megathrust earthquakes in the study region. The presented study is the first coherent large scale 3D stress drop mapping of the Northern Chilean subduction zone. It provides an important component for further detailed analysis of the physics of earthquake ruptures.

58 GEOSCIENCES↗