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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mapping the Morphology of DNA on Carbon Nanotubes in Solution Using X-ray Scattering Interferometry

Single-walled carbon nanotubes (SWCNTs) with adsorbed single-stranded DNA (ssDNA) are applied as sensors to investigate biological systems, with potential applications ranging from clinical diagnostics to agricultural biotechnology. Unique ssDNA sequences render SWCNTs selectively responsive to target analytes such as (GT)n-SWCNTs recognizing the neuromodulator, dopamine. It remains unclear how the ssDNA conformation on the SWCNT surface contributes to functionality, as observations have been limited to computational models or experiments under dehydrated conditions that differ substantially from the aqueous biological environments in which the nanosensors are applied. We demonstrate a direct mode of measuring in-solution ssDNA geometries on SWCNTs via X-ray scattering interferometry (XSI), which leverages the interference pattern produced by AuNP tags conjugated to ssDNA on the SWCNT surface. We employ XSI to quantify distinct surface-adsorbed morphologies for two (GT) n ssDNA oligomer lengths (n = 6, 15) that are used on SWCNTs in the context of dopamine sensing and measure the ssDNA conformational changes as a function of ionic strength and during dopamine interaction. Here, we show that the shorter oligomer, (GT) 6 , adopts a more periodically ordered ring structure along the SWCNT axis (inter-ssDNA distance of 8.6 ± 0.3 nm), compared to the longer (GT) 15 oligomer (most probable 5'-to-5' distance of 14.3 ± 1.1 nm). During molecular recognition, XSI reveals that dopamine elicits simultaneous axial elongation and radial constriction of adsorbed ssDNA on the SWCNT surface. Our approach using XSI to probe solution-phase morphologies of polymer-functionalized SWCNTs can be applied to yield insights into sensing mechanisms and inform future design strategies for nanoparticle-based sensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Fluctuating magnetic field induced resonant activation

In this paper, we have studied the properties of a Brownian particle at stationary state in the presence of a fluctuating magnetic field. Time dependence of the field makes the system thermodynamically open. As a signature of that the steady state distribution function becomes function of damping strength, intensity of fluctuations and constant parts of the applied magnetic field. It also depends on the correlation time of the fluctuating magnetic field. Our another observation is that the random magnetic field can induce the resonant activation phenomenon. Here correlation time is increased under the fixed variance of the fluctuating field. But if the correlation time (τ) increases under the fixed field strength then the mean first passage time rapidly grows at low τ and it almost converges at other limit. This is sharp contrast to the usual colored noise driven open system case where the mean first passage time diverges exponentially. We have also observed that a giant enhancement of barrier crossing rate occurs particularly at large strength of constant parts of the applied magnetic field even for very weak fluctuating magnetic field. Finally, break down of the Arrhenius result and disappearance of the Kramers’ turn over phenomenon may occur in the presence of a fluctuating magnetic field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

WE-G-17A-08: Electron Gun Operation for in Line MRI-Linac Configurations: An Assessment of Beam Fidelity and Recovery Techniques for Different SIDs and Magnetic Field Strengths

Purpose: To test the functionality of medical electron guns within the fringe field of a purpose built superconducting MRI magnet, and to test different recovery techniques for a variety of imaging field strengths and SIDs. Methods: Three different electron guns were simulated using Finite Element Modelling; a standard diode gun, a standard triode gun, and a novel diode gun designed to operate within parallel magnetic fields. The approximate working regime of each gun was established by assessing exit current in constant magnetic fields of varying strength and defining ‘working’ as less than 10% change in injection current. Next, the 1.0T MRI magnet was simulated within Comsol Multiphysics. The coil currents in this model were also scaled to produce field strengths of .5, 1, 1.5 and 3T. Various magnetic shield configurations were simulated, varying the SID from 800 to 1300mm. The average magnetic field within the gun region was assessed together with the distortion in the imaging volume - greater than 150uT distortion was considered unacceptable. Results: The conventional guns functioned in fields of less than 7.5mT. Conversely, the redesigned diode required fields greater than .1T to function correctly. Magnetic shielding was feasible for SIDS of greater than 1000mm for field strengths of .5T and 1T, and 1100mm for 1.5 and 3.0T. Beyond these limits shielding resulted in unacceptable MRI distortion. In contrast, the redesigned diode could perform acceptably for SIDs of less than 812, 896, 931, and 974mm for imaging strengths of 0.5, 1.0, 1.5, 3.0T. Conclusions: For in-line MRIlinac configurations where the electron gun is operating in low field regions, shielding is a straight forward option. However, as magnetic field strength increases and the SID is reduced, shielding results in too great a distortion in the MRI and redesigning the electron optics is the preferable solution. The authors would like to acknowledge funding from the National Health and Research Council (AUS), National Institute of Health (NIH), and Cancer Institute NSW.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Strain rate effects on the mechanical behavior of porous titanium with different pore sizes

High strain-rate (up to 6600 s –1 ) and quasi-static compression tests are conducted on a powder-sintered porous titanium with different pore sizes (mean: 30 μm and 120 μm). In situ X-ray imaging is implemented to characterize the pores-scale deformation dynamics. The yield strength as a function of strain rate exhibits two stages of rate sensitivity, and the transition occurs at 1600 s –1 . X-ray images show that pore compaction and strain localizations occur preferentially at pores oriented perpendicular to the loading direction under quasi-static loading, but become more random under high strain-rate loading as a result of higher driving force and plastic deformation nucleation rate. Here, the more homogeneous nucleation of plastic deformation contributes to the increased rate sensitivity beyond 1600 s –1 . At the same strain rate, the yield strength of porous Ti as well as strain field homogeneity decreases significantly with increasing pore size. The small pore spacing in fine-pored Ti reduces the degree of stress concentrations around pores. Therefore, the higher stress concentrations in coarse-pored Ti lead to an earlier yield of matrix around pores and thus a lower bulk yield strength.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Balancing the Hydrogen Evolution Reaction, Surface Energetics, and Stability of Metallic MoS 2 Nanosheets via Covalent Functionalization

We modify the fundamental electronic properties of metallic (1T phase) nanosheets of molybdenum disulfide (MoS 2 ) through covalent chemical functionalization, and thereby directly influence the kinetics of the hydrogen evolution reaction (HER), surface energetics, and stability. Chemically exfoliated, metallic MoS 2 nanosheets are functionalized with organic phenyl rings containing electron donating or withdrawing groups. We find that MoS 2 functionalized with the most electron donating functional group (p-(CH 3 CH 2 ) 2 NPh-MoS 2 ) is the most efficient catalyst for HER in this series, with initial activity that is slightly worse compared to the pristine metallic phase of MoS 2 . The p-(CH 3 CH 2 ) 2 NPh-MoS 2 is more stable than unfunctionalized metallic MoS 2 and outperforms unfunctionalized metallic MoS 2 for continuous H 2 evolution within 10 min under the same conditions. With regards to the entire studied series, the overpotential and Tafel slope for catalytic HER are both directly correlated with the electron donating strength of the functional group. The results are consistent with a mechanism involving ground-state electron donation or withdrawal to/from the MoS 2 nanosheets, which modifies the electron transfer kinetics and catalytic activity of the MoS 2 nanosheet. The functional groups preserve the metallic nature of the MoS 2 nanosheets, inhibiting conversion to the thermodynamically stable semiconducting state (2H) when mildly annealed in a nitrogen atmosphere. We propose that the electron density and, therefore, reactivity of the MoS 2 nanosheets are controlled by the attached functional groups. Functionalizing nanosheets of MoS 2 and other transition metal dichalcogenides provides a synthetic chemical route for controlling the electronic properties and stability within the traditionally thermally unstable metallic state.

08 HYDROGEN↗
DOE OSTI2021

Crystalline solutions of the Kohn-Sham equations in the fractional quantum Hall regime

A Kohn-Sham density functional approach has recently been developed for the fractional quantum Hall effect, which maps the strongly interacting electrons into a system of weakly interacting composite fermions subject to an exchange correlation potential as well as a density dependent gauge field that mimics the "flux quanta" bound to composite fermions. To get a feel for the role of various terms, we study the behavior of the self-consistent solution as a function of the strength of the exchange correlation potential, which is varied through an ad hoc multiplicative factor. Here, we find that a crystal phase is stabilized when the exchange correlation interaction is sufficiently strong relative to the composite-fermion cyclotron energy. Various properties of this crystal are examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Field evaporation of ZnO: A first-principles study

With recent advances in atom probe tomography of insulators and semiconductors, there is a need to understand high electrostatic field effects in these materials as well as the details of field evaporation. We use density functional theory to study field effects in ZnO clusters calculating the potential energy curves, the local field distribution, the polarizability, and the dielectric constant as a function of field strength. We confirm that, as in MgO, the HOMO-LUMO gap of a ZnO cluster closes at the evaporation field strength signaling field-induced metallization of the insulator. Following the structural changes in the cluster at the evaporation field strength, we can identify the field evaporated species, in particular, we show that the most abundant ion, Zn{sup 2+}, is NOT post-ionized but leaves the surface as 2+ largely confirming the experimental observations. Our results also help to explain problems related to stoichiometry in the mass spectra measured in atom probe tomography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

(U) PRAD0697 & PRAD0698: Complex Loading of CeO₂ Powder

Cerium(IV) oxide (CeO₂) powder is shock compressed using the Precision High Energy-density Liner Implosion eXperiment (PHELIX) platform. Experimental results are compared against several modeling approaches. Compaction behavior is best captured with a P-∝ model, which calculates CeO₂ powder bulk densities within 80-99% of experimental values but overpredicts densi cation at the cylindrical target's outer radius and center by up to 20%. Preliminary calculations suggest that accuracy could be increased with the inclusion of a coupled strength model. Several common computational modeling approaches for the shock compression response of granular materials and the magnetohydrodynamic (MHD) force upon the impactor/liner in pulsed power compression experiments are investigated and analyzed for their validity. The Bi-linear Ramp, P-∝ PACXP, and P-∝ Menikoff-Kober continuum compaction models are calibrated to planar impact Hugoniot data for CeO₂ powder and used to predict the powder's shock compaction response under non-planar shock wave compression. MHD calculations of the PHELIX pulsed power driver are performed using an idealized resistor-inductor-capacitor (RLC) circuit calibrated to previous experiments. All simulations are performed using the LANL code FLAG. Two validation experiments are computationally designed using the calibrated compaction and circuit models, executed using the PHELIX platform on CeO₂ targets with initial porous densities of 3.95 and 4.03 g/cm³, measured with proton radiography, and analyzed against the model predictions. The two P-∝ models more accurately describe CeO₂ powder densi cation than the Bi-linear Ramp model. However, the two P-∝ models overpredict bulk density of the shock compressed CeO₂ powder by up to 20% when the appropriate impact velocities are applied. MHD calculations for both validation experiments underpredict liner impact velocities by 4-11% when using the idealized RLC circuit model calibrated to previous experiments. Compensating underpredictions of impact velocity and overpredictions of powder densication lead to a false accuracy in pre-shot calculations compared to experimental data. To improve correlation between simulations and experiments, the following improvements are suggested: 1. A coupled strength model for CeO₂ powder that updates strength as a function of porosity and applied stress. 2. An improved MHD circuit model that more accurately captures the PHELIX machine.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Spectroscopy of the young cluster Blanco 1

We present spectroscopic observations of some 115 stars of the cluster Blanco 1, extending from the Ca II(H,K) region to the Ca II(I-R) triplet, supporting an age similar to that of the young cluster alpha Persei. The H-alpha absorption equivalent with vs (B - V) diagram forms a well-defined locus, with decreasing absorption equivalent width for decreasing effective temperature, akin to solar neighborhood dwarfs. A large spread in the Ca II surface flux, as a function of (B - V), also indicates the presence of a high degree of surface inhomogeneity, synonymous with high magnetic activity in young stars. A drop-off in the Ca II flux at (B - V) = 1.0 is also similar to the solar neighborhood stars, and shows that the primary chromospheric cooling changes from the Ca II and Mg II lines to the Balmer lines. The mean chromospheric temperature for stars at 4800 K lies between 8000 K and 10,000 K, based on theoretical models, which is somewhat higher than the older solar neighborhood dwarfs. The high mean Ca II surface flux of the sample is also consistent with that of other young clusters. We were able to measure the equivalent width of the Li(6708) line, whose strength as a function of (B - V) indicates an age similar to the young cluster alpha Persei. The lithium abundance decreases with decreasing effective temperature, consistent with the premise of lithium depletion in stars with larger convection zones. Using published photometry and a recent Zero Age Main Sequence (ZAMS) fitting method, we also re-define the distance to the cluster to be 246 pc.

Panagi, P. M.↗
NASA NTRS1974

Investigation of the aerodynamic noise generating region of a jet engine by means of the simple source fluid dilatation model

An experiment was conducted on a full-scale jet engine to investigate the aerodynamic noise generating regions in the free jet. Cross-correlation measurements were made between the static pressure fluctuations and the farfield radiated sound. These measurements were made for two different static pressure probe positions and a large number of farfield positions (at various angles). In addition, each test geometry was run for four different jet exit velocities. The measured, normalized cross-correlation functions varied between 0.004 and 0.155. A new Q-function, based on the above normalized cross correlation is defined and plotted. This function represents the source strength per unit volume within the jet region. This Q-function shows dependence on the probe position, the angular position of the farfield microphone, and the jet exit Mach number. Third-octave analyses of both the probe signal and the farfield radiated sound were made. The results show that cross-correlation techniques are a valuable tool in the investigation of the aerodynamic noise generating regions of an actual jet engine.

Hurdle, P. M.↗
DOE OSTI2014

WE-A-17A-02: BEST IN PHYSICS (THERAPY) - Development of a Calorimeter for the Measurement of the Power Emitted From LDR Brachytherapy Sources

Purpose: Model-based dose calculation algorithms for brachytherapy sources are designed to compute dose per particle or dose per unit energy leaving the encapsulation of a brachytherapy source. As such, the power leaving the encapsulation of a source, called emitted power (EP), would be a natural source strength metric for these new algorithms. However, no instrument is currently capable of an absolute measurement of EP. A calorimeter operating with a liquid helium thermal sink was designed and constructed to measure the EP of low-dose rate (LDR) I-125 and Pd-103 brachytherapy sources. Methods: Calorimeter design was optimized through thermal and Monte Carlo (MC) modeling. Thermal modeling showed that specific thermal conditions would be necessary for accurate calorimeter measurements. These conditions were experimentally verified. The EP of two LDR I-125 source models was measured. An air-kermastrength (AKS)-to-EP conversion coefficient was determined through MC simulations and applied to well-type ionization chamber measurements of AKS to enable comparison with EP measurements. Results: MCdetermined EP per unit AKS conversion coefficients were source model dependent and are on the order of 0.1 μW/U. The signal-to-noise ratio was a function of source strength, and was 294 for a 0.5 μW source. Measurements were repeatable to within 3.6% for a 0.5 μW source. Initial EP measurements were made with two I-125 source models, a 5.7 U Oncura 6711 and a 2.9 U Best Medical 2301. Model 2301 results agreed with the MC-converted AKS value to within the measurement uncertainty of 4.3% at k=1. The Model 6711 results were systematically high and are under investigation. Conclusion: A calorimeter was designed to provide an absolute measurement of the EP for LDR brachytherapy sources and preliminary EP measurements have been made. This new calorimeter design shows promise of providing a more fundamentally useful source strength standard.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Characterization of 430L porous supports obtained by powder extrusion moulding for their application in solid oxide fuel cells

The characterization of 430L stainless steel planar porous supports obtained by powder extrusion moulding was performed in this work. A thermoplastic multicomponent binder based on high density polyethylene and paraffin wax was selected for the process. Green supports were shaped by extrusion moulding, and subsequently the binder was removed by a thermal cycle previously optimized. Sintering was carried out at different temperatures in low vacuum. Density of sintered parts was measured by Archimedes' method and porosity was also evaluated through a microstructural analysis by optical microscopy. The porosity degree of samples sintered at low temperature was close to 35% which is a very suitable value for their application in SOFCs. Tensile tests were carried out in order to determine mechanical strength as a function of porosity degree. Based on these results, the best feedstock composition and processing parameters were selected. The oxidation behaviour in static air at high temperature was studied, and formed oxides were characterized in a scanning electron microscope equipped with energy dispersive analysis of X-rays. X-ray diffraction experiments were performed in order to identify the formed oxides based on formula Fe{sub 2−x}Cr{sub x}O{sub 3}. The results of these studies showed that this kind of ferritic stainless steel would be more suitable to be used as anodic supports where a rich hydrogen atmosphere is employed. Preliminary deposition tests allowed obtaining a homogeneous Ni–YSZ anode layer with a thickness of 10 μm on the porous metallic substrates. - Highlights: • 430L stainless steel porous supports were obtained by powder extrusion moulding. • Porosity degree was controlled sintering at different temperatures in low vacuum. • Tensile tests allowed determining mechanical strength of porous supports. • A study about its oxidation behaviour in static air at high temperature was realized. • After oxidation, formed oxides were characterized by EDS–SEM and XRD.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Measurement of $\mathrm{t\bar t}$ normalised multi-differential cross sections in pp collisions at $\sqrt s=13$ TeV, and simultaneous determination of the strong coupling strength, top quark pole mass, and parton distribution functions

Normalised multi-differential cross sections for top quark pair ($\mathrm{t\overline{t}}$) production are measured in proton-proton collisions at a centre-of-mass energy of 13 TeV using events containing two oppositely charged leptons. The analysed data were recorded with the CMS detector in 2016 and correspond to an integrated luminosity of 35.9 fb$^{-1}$. The double-differential $\mathrm{t\overline{t}}$ cross section is measured as a function of the kinematic properties of the top quark and of the $\mathrm{t\overline{t}}$ system at parton level in the full phase space. A triple-differential measurement is performed as a function of the invariant mass and rapidity of the $\mathrm{t\overline{t}}$ system and the multiplicity of additional jets at particle level. The data are compared to predictions of Monte Carlo event generators that complement next-to-leading-order (NLO) quantum chromodynamics (QCD) calculations with parton showers. Together with a fixed-order NLO QCD calculation, the triple-differential measurement is used to extract values of the strong coupling strength $\alpha_S$ and the top quark pole mass ($m_\mathrm{T}^\text{pole}$) using several sets of parton distribution functions (PDFs). Furthermore, a simultaneous fit of the PDFs, $\alpha_S$, and $m_\mathrm{T}^\text{pole}$ is performed at NLO, demonstrating that the new data have significant impact on the gluon PDF, and at the same time allow an accurate determination of $\alpha_S$ and $m_\mathrm{T}^\text{pole}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

The effect of dogbone sample size in the tensile testing of TATB-based plastic‑bonded explosive materials

Mechanical properties are of interest for many plastic‑bonded explosive (PBX) materials with tensile properties being of particular interest. Direct tensile measurements using dogbone-shaped samples are considered the gold standard, but they are fairly large, making testing more costly and less desirable from a safety perspective. We investigated whether the measured tensile strength depends on the dogbone specimen size, which to our knowledge, has not been reported in the literature for PBX materials. Understanding this should inform the feasibility of employing smaller samples and how sample size should be considered when comparing PBX dogbone values in the literature. The TATB-based PBX dogbone sample size was varied by (a) scaling all dimensions proportionally and (b) varying only the length of the samples. It was observed that the measured tensile peak stress (strength) was a function of the sample size, and was more dependent on the diameter (cross-sectional area) than the length of the samples. Since peak stress is calculated as peak force normalized to the diameter of the sample, one might not expect an explicit diameter dependence for the peak stress. Therefore, these results suggest there may be an additional strengthening effect as the sample diameter is increased.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Excitonic Aharonov-Bohm effect in a two-dimensional quantum ring

We study theoretically the optical properties of an exciton in a two-dimensional ring threaded by a magnetic flux. We model the quantum ring by a confining potential that can be continuously tuned from strictly one-dimensional to truly two-dimensional with finite radius-to-width ratio. We present an analytic solution of the problem when the electron-hole interaction is short ranged. The oscillatory dependence of the oscillator strength as a function of the magnetic flux is attributed to the Aharonov-Bohm effect. The amplitude of the oscillations changes upon increasing the width of the quantum ring. We find that the Aharonov-Bohm oscillations of the ground state of the exciton decrease with increasing the width, but, remarkably, the amplitude remains finite down to radius-to-width ratios less than unity. We attribute this resilience of the excitonic oscillations to the nonsimple connectedness of our chosen confinement potential with its centrifugal core at the origin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

40 Ca transverse response function from coupled-cluster theory

Here, we present calculations of the 40 Ca transverse response function obtained from coupled-cluster theory used in conjunction with the Lorentz integral transform method. We employ nuclear forces derived at next-to-next-to leading order in chiral effective field theory with and without Δ degrees of freedom. We first benchmark this approach on the 4 He nucleus and compare both the transverse sum rule and the response function to earlier calculations based on different methods. As expected from the power counting of the chiral expansion of electromagnetic currents and from previous studies, our results retaining only one-body term underestimate the experimental data for 4 He by about 20%. However, when the method is applied to 40 Ca at the same order of the expansion, response functions do not lack strength and agree well with the world electron scattering data. We discuss various sources of theoretical uncertainties and comment on the comparison of our results with the available experiments.

39 ≤ A ≤ 58↗
DOE OSTI2021

DEM analysis of the effect of interface transition zone on dynamic splitting tensile behavior of high-strength concrete based on multi-phase model

Highlights: • Crushable aggregates with the real geometry shape are generated by using clump-cluster method. • Flat-Joint Model is adopted as the constitutive law. • The tensile strength is almost not affected by ITZ strength when its strength exceeds 0.8 times that of mortar. • A modified formula that can reflect the functional relationship between the ITZ strength and the TDIF is proposed. The tensile strength is one of the main parameters in the design of concrete structures and has an important influence on the cracking performance and durability of concrete materials. As the weak region in concrete, the strength of the interface transition zone (ITZ) directly affects the dynamic mechanical response of concrete. Meanwhile, considering that the tensile performance of concrete is far weaker than its compressive performance, the study of the strength of ITZ is of great significance to the dynamic tensile fracture characteristics and mechanical properties of concrete. In this paper, a method combining 3D scanning technology and Clump-Cluster was proposed to generate a real geometry shape model of crushable aggregate. On this basis, the 3D discrete element model (DEM) of high-strength concrete was constructed using the Flat-Joint Model (FJM). The effects of the ITZ strength on the failure mode, number of microcracks, tensile strength and strain rate effect of high-strength concrete under strain rates from 0.01/s to 100/s were studied by splitting tensile test. The simulation results indicate that the number of microcracks generated decreases with the increase of ITZ strength, and the proportion of ITZ cracks decreases obviously. When the ITZ strength exceeds the critical value of 0.8 times that of mortar, the tensile strength is almost not affected by ITZ strength. In addition, based on the numerical simulation results, a modified formula that can reflect the functional relationship between the ITZ strength and the dynamic increasing factor of the concrete tensile strength (TDIF) is proposed, and the rationality of the TDIF modified formula is verified.

36 MATERIALS SCIENCE↗
DOE OSTI2016

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

The 14 Minnesota density functionals published between the years 2005 and early 2016 are benchmarked on a comprehensive database of 4986 data points (84 data sets) involving molecules composed of main-group elements. The database includes noncovalent interactions, isomerization energies, thermochemistry, and barrier heights, as well as equilibrium bond lengths and equilibrium binding energies of noncovalent dimers. Additionally, the sensitivity of the Minnesota density functionals to the choice of basis set and integration grid is explored for both noncovalent interactions and thermochemistry. By and large, the main strength of the hybrid Minnesota density functionals is that the best ones provide very good performance for thermochemistry (e.g., M06-2X), barrier heights (e.g., M08-HX, M08-SO, MN15), and systems heavily characterized by self-interaction error (e.g., M06-2X, M08-HX, M08-SO, MN15), while the main weakness is that none of them are state-of-the-art for the full spectrum of noncovalent interactions and isomerization energies (although M06-2X is recommended from the 10 hybrid Minnesota functionals). Similarly, the main strength of the local Minnesota density functionals is that the best ones provide very good performance for thermochemistry (e.g., MN15-L), barrier heights (e.g., MN12-L), and systems heavily characterized by self-interaction error (e.g., MN12-L and MN15-L), while the main weakness is that none of them are state-of-the-art for the full spectrum of noncovalent interactions and isomerization energies (although M06-L is clearly the best from the four local Minnesota functionals). Finally, as an overall guide, M06-2X and MN15 are perhaps the most broadly useful hybrid Minnesota functionals, while M06-L and MN15-L are perhaps the most broadly useful local Minnesota functionals, although each has different strengths and weaknesses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗