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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Measuring the cross section of the N 15 ( α , γ ) 19 F reaction using a single-fluid bubble chamber

15 N(α, γ) 19 F is believed to be the primary means of stellar nucleosynthesis of fluorine. Here we present the use of a single-fluid bubble chamber to measure the cross section of the time-inverse photo-dissociation reaction. The method benefits from a luminosity increase of several orders of magnitude due to the use of a thicker liquid target - compared to thin films or gas targets - and from the reciprocity theorem. We discuss the results of experiments at the Thomas Jefferson National Accelerator Facility, where the cross section of the photodisintegration process 19 F(γ, α) 15 N was measured by bombarding a superheated fluid of C 3 F 8 with bremsstrahlung γ rays produced by impinging a 4 - 5.5 MeV electron beam on a Cu radiator. From the photodissociation yield the cross section was extracted by performing a convolution with a Monte Carlo–generated γ-ray beam spectrum. The measurement produced a cross section that was then time inverted using the reciprocity theorem. The cross section for the 15 N(α, γ) 19 F reaction was determined down to a value in the range of hundreds of picobarns. We report that with further improvements of the experimental setup the technique could potentially push cross section measurements down to the single picobarn range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Integration of Online Cross-Section Generation Capability with Depletion and Transient Solvers in Griffin

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE)-based reactor multiphysics analysis application jointly developed by Argonne and Idaho National Laboratories under the DOENE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. In FY25, an online crosssection generation capability based on the Self-Shielding Application Programming Interface (SSAPI) was demonstrated for TRISO-fueled reactor problems under steady-state conditions. This fiscal year, that capability was extended to support depletion and transient multiphysics calculations, enabling high-fidelity analyses that generate self-shielded cross sections on the fly from the actual evolving composition and temperature states rather than from pre-tabulated libraries. For depletion, a two-way coupling was established in which SSAPI computes compact-averaged self-shielded cross sections that the depletion solver then uses to advance the Bateman equations, with the updated compositions returned to SSAPI at each step; the depletion module was refactored to support both library-based and SSAPI-based cross sections, and additional logic was added to track daughter isotopes and to exclude minor isotopes for efficiency. For transient analysis, the SSAPI multigroup library was extended with the kinetics data required for time-dependent calculations, the Improved Quasi-Static (IQS) scheme was coupled with SSAPI, and several supporting capabilities were implemented, including a self-shielding treatment that lets control rods and drums move within a self-shielded model, which had previously been impossible and had ruled out rod- and drum-movement transients with on-the-fly cross sections altogether, a new mixing scheme for delayed-neutron precursor decay constants, a checkpoint-based restart workflow, and performance improvements such as pointwise cross-section interpolation and the bypassing of unnecessary Dancoff factor calculations. The implemented capabilities were verified against Serpent Monte Carlo solutions. For depletion, a prismatic pin-cell problem based on a Next Generation Nuclear Plant (NGNP) Very High Temperature Reactor benchmark showed excellent agreement, with eigenvalue differences within 200 pcm over the entire burnup range (up to 140 MWD/kgU) and fission-product and actinide inventories agreeing to within 0.8% and 2.5%, respectively; a heat-pipe microreactor assembly problem with a much higher fuel loading confirmed the same behavior and quantified the bias introduced when the multigroup equivalence effect is neglected. For transient analysis, a pin-cell problem with a step reactivity insertion and temperature feedback reproduced the analytically expected asymptotic power and showed close agreement between the direct and IQS solutions, and a two-dimensional microreactor core problem with control-drum rotation exercised the new moving-drum self-shielding treatment and demonstrated successful coupling of the online crosssection generation with both the direct and IQS transient methods. The capability was further exercised on a full-core pebble-bed problem, in which Griffin was coupled with the System Analysis Module (SAM) to simulate load-following operation of the gPBR with the Doppler feedback resolved at the TRISO fuel kernel temperature. These developments in Griffin provide a convenient, high-fidelity approach to cross-section generation for advanced thermal reactors with geometrically complex and highly heterogeneous configurations, including TRISO-fueled prismatic and pebble-bed systems, and support steady-state, depletion, and transient multiphysics calculations. They also enable self-shielded cross sections to be evaluated directly at the actual coupled state of the system, thereby establishing a foundation for high-fidelity, fully coupled multiphysics analysis of advanced reactors

Park, H.↗
DOE OSTI2022

Neutron elastic and inelastic scattering differential cross sections on carbon

Elastic and inelastic neutron scattering angular distributions were measured on natural carbon samples to confirm existing experimental data and evaluations in the fast neutron region and to guide improvements in resonance parameters, where needed. Sixty-four (n,n') differential cross section measurements were performed at 45 incident neutron energies between 0.5 and 8.0 MeV. Experimental angle-integrated elastic scattering cross sections are consistent with ENDF/B-VIII.0 values with the exception of the region from 3.2 to 4.0 MeV where our results are ~3% higher. In the 3.4 to 3.6 MeV region our differential cross sections are slightly lower at forward angles and somewhat higher at backward angles than the ENDF/B-VIII.0 calculations; however, our results are consistent with measured data from other research groups. The first- through fourth-order elastic scattering Legendre coefficients from fits to these experimental data are consistent with ENDF/B-VIII.0 values across this range of incident neutron energies. Inelastic scattering cross sections were measured at 12 incident neutron energies between 5.6 and 7.8 MeV. Angle-integrated cross sections agree well with the 1978 Perey and ENDF/B-VIII.0 values; however, the angular-distribution shapes deviate somewhat from the ENDF/B-VIII.0 calculations. These data will allow refinement of the resonance parameter description in this difficult energy region.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Application of molecular convergent close-coupling cross sections in a collisional radiative model for the triplet system of molecular hydrogen

Collisional radiative (CR) models for molecular hydrogen are of high relevance for performing qualitative and quantitative analysis of excited-state population densities measured in plasmas or predicting the dependence of plasma emission on parameter variations. Although the development of such models for H 2 started decades ago, major uncertainties still exist regarding the most important set of input parameters, namely the cross sections for electron-impact excitation. The deviations between cross sections from different datasets are particularly pronounced in the energy region close to the threshold energy, strongly increasing the uncertainty of CR models applied to low-temperature plasmas. This paper presents experimental validation of a set of newly calculated non ro-vibrationally resolved electron-impact cross sections calculated for the triplet system of H 2 using the molecular convergent close-coupling method in the adiabatic-nuclei formulation. These cross sections are implemented into a CR model based on the flexible solver Yacora. A first comparison of CR calculations with the different datasets to experimentally-determined population densities is performed at a planar ICP discharge for varying pressure (between 1 and 10 Pa) and RF power (between 700 and 1100 W). For the experimentally-accessible electron temperature and density range (2.5–10 eV and 1.8–3.3 × 10 16 m –3 , respectively), very good agreement between the model and experiment is obtained using the new data set, in contrast to previously used cross sections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Multigroup cross section generation capability in GRIFFIN

GRIFFIN is an advanced reactor multiphysics application built on the object-oriented simulation environment (MOOSE) and is jointly developed by Idaho National Laboratory and Argonne National Laboratory. The cross section application programming interface, originally developed for the PROTEUS code, has been integrated into GRIFFIN to prepare cross sections for thermal reactor applications with heterogeneous geometries. Additional improvements have been made by implementing an on-the-fly slowing down method, a double heterogeneity treatment capability, and updating the procedure to generate the fine multigroup library. The cross section preparation capability in GRIFFIN was verified for graphite-moderated TRISO fuel-based reactor benchmark problems: unit-cell problems of VHTR and EMPIRE micro reactor and HTTR assembly problems. Eigenvalues and multigroup cross sections of GRIFFIN agreed very well with those of the continuous-energy Monte Carlo code Serpent2 within 200 pcm in eigenvalue and 2% in cross sections. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Form-factor dependence of neutrino-nucleus cross sections using microscopic methods

To achieve its design goals, the next generation of neutrino-oscillation accelerator experiments requires percent-level predictions of neutrino-nucleus cross sections supplemented by robust estimates of the theoretical uncertainties involved. The latter arise from both approximations in solving the nuclear many-body problem and in the determination of the single- and few-nucleon quantities taken as input by many-body methods. To gauge the sensitivity of realistic nuclear many body methods to these few-nucleon quantities, we compute flux-averaged double-differential cross sections using the Green’s function Monte Carlo and spectral function methods as well as different parameterizations of the nucleon axial form factors based on either deuterium bubble-chamber data or lattice quantum chromodynamics calculations. The cross-section results are compared with available experimental data from the MiniBooNE and T2K collaborations. We also discuss the uncertainties associated with N → Δ transition form factors that enter the two-body current operator. We quantify the relations between neutrino-nucleus cross section and nucleon form factor uncertainties. These relations enable us to determine the form factor precision targets required to achieve a given cross-section precision.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

R ( 3780 ) Resonance Interpreted as the 1 D 1 3 -Wave Dominant State of Charmonium from Precise Measurements of the Cross Section of e + e − → Hadrons

We report the precise measurements of the cross section of e + e − → hadrons at center-of-mass energies from 3.645 to 3.871 GeV. We thereby perform the most precise study of the cross sections and find a complex system composed of three resonances of R ( 3760 ) , R ( 3780 ) , and R ( 3810 ) . For the first time, we measure the R ( 3810 ) electronic width to be ( 19.4 ± 7.4 ± 12.1 ) eV . For the R ( 3760 ) resonance, we measure the mass to be ( 3751.9 ± 3.8 ± 2.8 ) MeV / c 2 , the total width to be ( 32.8 ± 5.8 ± 8.7 ) MeV , and the electronic width to be ( 184 ± 75 ± 86 ) eV . For the R ( 3780 ) resonance, we measure its mass to be ( 3778.7 ± 0.5 ± 0.3 ) MeV / c 2 , total width to be ( 20.3 ± 0.8 ± 1.7 ) MeV , and electronic width to be ( 265 ± 67 ± 83 ) eV . Forty-seven years ago, the ψ ( 3770 ) resonance was discovered, and was subsequently interpreted as the 1 D 1 3 -wave dominant state of charmonium. However, our analysis of the total-hadron cross sections indicates that the ψ ( 3770 ) is not a single state, but a complex system composed of the R ( 3760 ) , R ( 3780 ) , and R ( 3810 ) resonances. Among these, we interpret the R ( 3780 ) is a resonance dominated by the 1 D 1 3 charmonium state. Published by the American Physical Society 2024

Ablikim, M.↗
DOE OSTI2024

Influence of additional neutrons on the fusion cross section beyond the N = 8 shell

Fusion enhancement for neutron-rich isotopes of oxygen on carbon nuclei was probed. To measure the fusion cross-section a 20O beam accelerated to E lab /A = 2.7 MeV bombarded the active-target detector MuSIC@Indiana with a fill gas of CH 4 . Examination of the average fusion cross-section over the interval 0.5 ≤ (E c.m. –V B )/V B ≤ 1.2 for 16–20 O + 12 C reveals that while even isotopes of oxygen exhibit essentially the same cross-section, the cross-section for odd isotopes can be either enhanced or suppressed relative to the even A members of the isotopic chain. Theoretical models fail to explain the observed experimental results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Production cross sections of light and charmed mesons in 𝑒 + ⁢𝑒 − annihilation near 10.58 GeV

We report measurements of production cross sections for 𝜌 + , 𝜌 0 , 𝜔, 𝐾* + , 𝐾* 0 , 𝜙, 𝜂, 𝐾$^0_𝑆$, 𝑓 0 ⁡(980), 𝐷 + , 𝐷 0 , 𝐷$^+_𝑠$, 𝐷* + , 𝐷* 0 , and 𝐷*$^+_𝑠$ in 𝑒 + ⁢𝑒 − collisions at a center-of-mass energy near 10.58 GeV. The data were recorded by the Belle experiment, consisting of 571 fb −1 at 10.58 GeV and 74 fb −1 at 10.52 GeV. Production cross sections are extracted as a function of the fractional hadron momentum 𝑥 𝑝 . The measurements are compared to pythia Monte Carlo generator predictions with various fragmentation settings, including those that have increased fragmentation into vector mesons over pseudoscalar mesons. The cross sections measured for light hadrons are consistent with no additional increase of vector over pseudoscalar mesons. The charmed-meson cross sections are compared to earlier measurements—when available—including older Belle results, which they supersede. They are in agreement before application of an improved initial-state radiation correction procedure that causes slight changes in their 𝑥 𝑝 shapes.

fragmentation functions↗
DOE OSTI2024

Measurements of the $Z$ 0 /$γ$* cross section and transverse single spin asymmetry in 510 GeV $p$ + $p$ collisions

The differential cross section for Z 0 production, measured as a function of the boson’s transverse momentum (p T ), provides important constraints on the evolution of the transverse momentum dependent parton distribution functions (TMDs). The transverse single spin asymmetry (TSSA) of the Z 0 is sensitive to one of the polarized TMDs, the Sivers function, which is predicted to have the opposite sign in p + p → W/Z + X from that which enters in semi-inclusive deep inelastic scattering. In this Letter, the STAR Collaboration reports the first measurement of the Z 0 /γ* differential cross section as a function of its p T in p+p collisions at a center-of-mass energy of 510 GeV, together with the Z 0 /γ* total cross section. We also report the measurement of Z 0 /γ* TSSA in transversely polarized p+p collisions at 510 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Precise measurement of the tt¯ production cross-section and lepton differential distributions in eμ dilepton events from s=13TeVpp collisions with the ATLAS detector

The inclusive top quark pair (tt¯$$t\bar{t}$$) cross-section σtt¯$$\sigma _{t\bar{t}}$$ has been measured in proton–proton collisions at s=13TeV$$\sqrt{s}=13\,\text {TeV}$$, using 140fb-1$$140\,{\text {fb}^{-1}} $$ of data collected by the ATLAS experiment at the Large Hadron Collider. Using events with an opposite-charge eμ$$e\mu $$ pair and b-tagged jets, the cross-section is measured to be: σtt¯=829.3±1.3(stat)±8.0(syst)±7.3(lumi)±1.9(beam)pb,$$\begin{aligned} \sigma _{t\bar{t}} & = 829.3\pm 1.3\,\mathrm {(stat)}\ \pm 8.0\,\mathrm {(syst)}\ \pm 7.3\,\mathrm {(lumi)}\ \\ & \quad \pm 1.9\,\mathrm {(beam)}\,\textrm{pb}, \end{aligned}$$where the uncertainties reflect the limited size of the data sample, experimental and theoretical systematic effects, the integrated luminosity, and the proton beam energy, giving a total uncertainty of 1.3%. The result is used to determine the top quark pole mass via the dependence of the predicted cross-section on mtpole$${m_{t}^\textrm{pole}}$$, giving mtpole=172.8-1.7+1.5$${m_{t}^\textrm{pole}}=172.8^{+1.5}_{-1.7}$$ GeV$$\text {GeV}$$. The same event sample is used to measure absolute and normalised differential cross-sections for the tt¯→eμνν¯bb¯$$t\bar{t} \rightarrow e\mu u \bar{ u }b\bar{b} $$ process as a function of single-lepton and dilepton kinematic variables. Complementary measurements of eμbb¯$$e\mu b\bar{b} $$ production, treating both tt¯$$t\bar{t}$$ and Wt events as signal, are also provided. Both sets of differential cross-sections are compared to the predictions of various Monte Carlo event generators, demonstrating that the state-of-the-art generators Powheg MiNNLO and Powhegbb4l describe the data better than Powheghvq.

Aad, G↗
DOE OSTI2020

Measurement of the top quark pair production cross section in dilepton final states containing one $\tau$ lepton in pp collisions at $\sqrt{s}=$ 13 TeV

The cross section of top quark pair production is measured in the $\mathrm{t\bar{t}}\to (\ell\nu_{\ell})(\tau_\mathrm{h}\nu_{\tau})\mathrm{b\bar{b}}$ final state, where $\tau_\mathrm{h}$ refers to the hadronic decays of the $\tau$ lepton, and $\ell$ is either an electron or a muon. The data sample corresponds to an integrated luminosity of 35.9 fb$^{-1}$ collected in proton-proton collisions at $\sqrt{s}=$ 13 TeV with the CMS detector. The measured cross section is $\sigma_{\mathrm{t\bar{t}}} =$ 781 $\pm$ 7 (stat) $\pm$ 62 (syst) $\pm$ 20 (lum) pb, and the ratio of the partial width $\Gamma($t$\to\tau\nu_{\tau}$b) to the total decay width of the top quark is measured to be 0.1050 $\pm$ 0.0009 (stat) $\pm$ 0.0071 (syst). This is the first measurement of the $\mathrm{t\bar{t}}$ production cross section in proton-proton collisions at $\sqrt{s}=$ 13 TeV that explicitly includes $\tau$ leptons. The ratio of the cross sections in the $\ell\tau_\mathrm{h}$ and $\ell\ell$ final states yields a value $R_{\ell\tau_\mathrm{h}/\ell\ell}=$ 0.973 $\pm$ 0.009 (stat) $\pm$ 0.066 (syst), consistent with lepton universality.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Analysis of the time-of-flight neutron scattering cross-section data for light water measured at the SEQUOIA spectrometer, Spallation Neutron Source (SNS)

Thermal neutron scattering cross-section data for light water available in the major nuclear data libraries observes significant differences especially at reactor operating temperatures. During the past few years there has been a renewed interest in reviewing the existing thermal scattering models and generating more accurate and reliable thermal scattering cross sections using existing experimental data and in some cases based on Molecular Dynamics (MD) simulations. There is a need for performing new time-of-flight experiments at high temperatures and pressures, to have a better understanding of the physics involved in the scattering process that could help improve the existing TSL data.Lack of experimental thermal scattering data for light water at high temperatures led to a new measurement campaign within the INSIDER project at the Institut de radioprotection et de sûreté nucléaire (IRSN). Double differential scattering cross section for light water have been measured at the SEQUOIA spectrometer based at the Spallation Neutron Source (SNS), Oak Ridge National Laboratory, United States. Several measurements have been carried out at different temperatures and pressures corresponding to liquid light water. Measurements at five different incident neutron energies Ei (8, 60, 160, 280 and 800 meV) have been carried out to help exploring different regions of the frequency spectrum. This paper presents the analysis of the dynamic structure factor and the derived frequency spectrum of light water. The analysis of the experimental data would provide one with better confidence, the behavior of thermal scattering cross sections for light water at high temperatures, knowledge of which is very important for the design of novel reactors as well as existing pressurized water reactors.

Jaiswal, V↗
DOE OSTI2026

Measurement of the 73 As ⁢(𝑛,𝛾) cross section at thermal neutron energies

A measurement of the thermal neutron capture cross section of 73 As (t 1/2 = 80.3 d) was performed utilizing the University of Missouri Research Reactor. Two sealed quartz tubes containing 73 As were prepared and characterized before being irradiated for ≈1 week. The resulting production of 74 As was quantified with γ-ray spectroscopy. Monitor foils of Fe, Zr, and Mo were irradiated alongside the 73 As samples to assess the thermal and resonance region neutron fluxes. In conclusion, the thermal 73 As ⁢(𝑛,𝛾) cross section was determined to be 56.1 ± 8.9 b based on the average of the two 73 As samples and represents the first neutron-induced reaction cross section measured on 73 As.

and nuclear chemistry↗
DOE OSTI2023

First Measurement of Inclusive Muon Neutrino Charged Current Triple Differential Cross Section on Argon

The field of accelerator neutrino experiments is entering an era of precision oscillation measurements where the remaining unknown neutrino measurements will be determined. The upcoming DUNE and Hyper-K experiments aim to determine the neutrino mass hierarchy and degree of Charge-Parity (CP) violation in the neutrino sector, providing potential insight on the matter-antimatter imbalance observed in the universe. However, these experiments require highly accurate measurements, and neutrino cross section modeling uncertainties may limit their capabilities. Cross section measurements at current- generation experiments can aid the development of neutrino interaction models to reduce these uncertainties. This is especially true for measurements of neutrino energy, as it drives neutrino oscillations and is of key importance to oscillation experiments. The MicroBooNE experiment uses a Liquid Argon Time Projection Chamber (LArTPC) to produce neutrino-argon cross sections as one of its physics goals. The MicroBooNE detector’s fully active volume, precision reconstruction, and calorimetry information are leveraged in the Wire-Cell analysis to produce a muon neutrino selection that is 92% pure while maintaining 68% efficiency. A reconstruction chain featuring a fully 3D charge reconstruction and a graph-based particle trajectory fit are used to produce accurate measurements of lepton kinematics as well as visible hadronic energy produced in a neutrino interaction. This thesis presents the first neutrino-argon triple-differential cross section measurement, targeting inclusive charged-current final states. Wiener SVD unfolding is used to produce a measurement over neutrino energy, muon momentum, and muon scattering angle. A series of constrained goodness of fit tests are used to demonstrate the validity of MicroBooNE’s model in describing the distribution of reconstructed kinematics seen in data to ensure the accuracy of unfolding. The validated unfolding to neutrino energy represents a step forward in the field of neutrino cross sections, and demonstrates the capabilities of the LArTPC detector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Differential $t\overline{t}$ cross-section measurements using boosted top quarks in the all-hadronic final state with 139 fb -1 of ATLAS data

Measurements of single-, double-, and triple-differential cross-sections are presented for boosted top-quark pair-production in 13 TeV proton–proton collisions recorded by the ATLAS detector at the LHC. The top quarks are observed through their hadronic decay and reconstructed as large-radius jets with the leading jet having transverse momentum (pT) greater than 500 GeV. The observed data are unfolded to remove detector effects. The particle-level cross-section, multiplied by the $t\overline{t}$ $\rightarrow$ $WWb$$\overline{b}$ branching fraction and measured in a fiducial phase space defined by requiring the leading and second-leading jets to have p T > 500 GeV and p T > 350 GeV, respectively, is 331 ± 3(stat.) ± 39(syst.) fb. This is approximately 20% lower than the prediction of ${398}^{+48}_{-49}$ fb by POWHEG+PYTHIA 8 with next-to-leading-order (NLO) accuracy but consistent within the theoretical uncertainties. Results are also presented at the parton level, where the effects of top-quark decay, parton showering, and hadronization are removed such that they can be compared with fixed-order next-to-next-to-leading-order (NNLO) calculations. The parton-level cross-section, measured in a fiducial phase space similar to that at particle level, is 1.94 ± 0.02(stat.) ± 0.25(syst.) pb. This agrees with the NNLO prediction of ${1.96}^{+0.02}_{-0.17}$ pb. Reasonable agreement with the differential cross-sections is found for most NLO models, while the NNLO calculations are generally in better agreement with the data. The differential cross-sections are interpreted using a Standard Model effective field-theory formalism and limits are set on Wilson coefficients of several four-fermion operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

First Extraction of Single Differential Cross-Sections on Argon for CC1$\mu$2p0$\pi$ Event Topologies in the MicroBooNE Detector

The precise measurement of cross-sections for a variety of interactions is critical to the success of forthcoming flagship neutrino experiments. Of special interest are neutrino interactions that leave the nucleus in a 2-particle 2-hole state (2p2h). This note will present the first cross-section measurement for the production of 2p2h states on argon. Using MicroBooNE data collected from the first three years of operation, we select events corresponding to a charged-current $ν_µ$ interaction that left the argon nucleus in a 2p2h state. These interactions produce a topology with one muon and two protons in the final state (CC1$\mu$2p0$\pi$). This analysis targets a single differential cross-section measurement for CC1$\mu$2p0$\pi$ event topologies in a variety of kinematic variables. Comparisons are made to a set of theoretical models that explore different cross-section modeling configurations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Exploring the impacts of conformer selection methods on ion mobility collision cross section predictions

The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection of the correct population of molecular conformers. Here, we report an in-depth evaluation of multiple conformation selection techniques, including simple averaging, Boltzmann weighting, lowest energy selection, low energy threshold reductions, and similarity reduction. Generating 50,000 conformers each for 18 molecules, we used the In Silico Chemical Library Engine (ISiCLE) to calculate the collision cross sections for the entire dataset. First, we employed Monte Carlo simulations to understand the variability between conformer structures as generated using simulated annealing. Then we employed Monte Carlo simulations to the aforementioned conformer selection techniques applied on the simulated molecular property—the ion mobility collision cross section. Based on our analyses, we found Boltzmann weighting to be a good tradeoff between precision and theoretical accuracy. Combining multiple techniques revealed that energy thresholds and root-mean-squared deviation-based similarity reductions can save considerable computational expense while maintaining property prediction accuracy. Molecular dynamic conformer generation tools like AMBER can continue to generate new lowest energy conformers even after tens of thousands of generations, decreasing precision between runs. This reduced precision can be ameliorated and theoretical accuracy increased by running density functional theory geometry optimization on carefully selected conformers.

Nielson, Felicity F.↗