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DOE OSTI2018

Dielectric-barrier-discharge plasma-assisted hydrogen diffusion flame. Part 1: Temperature, oxygen, and fuel measurements by one-dimensional fs/ps rotational CARS imaging

One-dimensional hybrid fs/ps CARS imaging provides single-laser-shot measurements of temperature, oxygen, and hydrogen in a plasma-assisted hydrogen diffusion flame. The coaxial dielectric-barrier-discharge burner collapses the Re ~50 hydrogen diffusion flame to within ~5 mm of the burner surface at an applied AC potential of 8.75 kV at 18 kHz, coinciding nicely with the full spatial extent of the 1D CARS measurements. Translating the burner through the measurement volume allowed for measurements at numerous radial locations in increments of 1 mm with a resolution of 140 µm × 30 µm × 600 µm, sufficient to resolve spatial gradients in this unsteady flame. Longer probe delays, required for improved dynamic range in regions of high temperature fluctuations, proved difficult to model as a result of a nontrivial decay in the O 2 Raman coherence arising from complexities associated with the triplet ground electronic state of the O 2 molecule. Oxygen linewidths were treated empirically using the observed O 2 coherence decay in spectra acquired from the product gases of lean, near-adiabatic H 2 /air flames stabilized on a Hencken flat-flame burner. While still leading to errors up to 10% at worst, the empirically determined Raman linewidth factors eliminated any systematic error in the O 2 /N 2 measurements with probe delay. Temperature measurements in the Hencken Burner flames proved to be insensitive to probe pulse delay, providing robust thermometry. Here, demonstration of this technique in both the canonical Hencken burner flames and a new DBD burner validates its effectiveness in producing multiple spatially resolved measurements in combustion environments. Measurements in the DBD burner revealed an unsteady, counterflow flattened flame structure near the fuel orifice which became unsteady as the reaction zone curves towards the surface for larger radial positions. Lastly, fluctuations in the fuel concentration were largest at the source, as the large, plasma-generated, unsteady external toroidal vortex that dominates the transport in this flame provides enhanced ventilation of the flame surface in close proximity to the fuel tube.

42 ENGINEERING↗

DOE OSTI2023

Open-Shell Tensor Hypercontraction

The extension of least-squares tensor hypercontracted second- and third-order Møller–Plesset perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important development due to the scaling reduction afforded by THC and the ubiquity of molecular ions, radicals, and other open-shell reactive species. The complexity of wavefunction-based quantum-chemical methods such as Møller–Plesset and coupled cluster theory is reflected in the steep scaling of the computational costs with the molecular size. The least-squares tensor hypercontraction (LS-THC) method is an efficient, single-step factorization for the two-electron integral tensor but can also be used to factorize the double excitation amplitudes, leading to significant scaling reduction. Herein we extend this promising method to open-shell variants of LS-THC-MP2 and -MP3 by using diagrammatic techniques and explicit spin summation. The accuracy of the resulting methods for open-shell species is benchmarked on standard test systems such as regular alkanes as well as realistic systems involving bond breaking, radical stabilization, and other effects. We find that open-shell LS-THC-MPn methods exhibit errors highly comparable to those produced by closed-shell LS-THC-MPn and are highly insensitive to particular chemical interactions, geometries, or even moderate spin contamination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric–isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed by using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water toward the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. However, some important discrepancies remain. The H-bond network predicted by the SCAN0 functional is still slightly overstructured compared to the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Topologically trivial gap-filling in superconducting Fe(Se,Te) by one-dimensional defects

Abstract Structural distortions and imperfections are a crucial aspect of materials science, on the macroscopic scale providing strength, but also enhancing corrosion and reducing electrical and thermal conductivity. At the nanometre scale, multi-atom imperfections, such as atomic chains and crystalline domain walls have conversely been proposed as a route to topological superconductivity, whose most prominent characteristic is the emergence of Majorana Fermions that can be used for error-free quantum computing. Here, we shed more light on the nature of purported domain walls in Fe(Se,Te) that may host 1D dispersing Majorana modes. We show that the displacement shift of the atomic lattice at these line-defects results from sub-surface impurities that warp the topmost layer(s). Using the electric field between the tip and sample, we manage to reposition the sub-surface impurities, directly visualizing the displacement shift and the underlying defect-free lattice. These results, combined with observations of a completely different type of 1D defect where superconductivity remains fully gapped, highlight the topologically trivial nature of 1D defects in Fe(Se,Te).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

THE M87 BLACK HOLE MASS FROM GAS-DYNAMICAL MODELS OF SPACE TELESCOPE IMAGING SPECTROGRAPH OBSERVATIONS

The supermassive black hole of M87 is one of the most massive black holes known and has been the subject of several stellar and gas-dynamical mass measurements; however, the most recent revision to the stellar-dynamical black hole mass measurement is a factor of about two larger than the previous gas-dynamical determinations. Here, we apply comprehensive gas-dynamical models that include the propagation of emission-line profiles through the telescope and spectrograph optics to new Space Telescope Imaging Spectrograph observations from the Hubble Space Telescope. Unlike the previous gas-dynamical studies of M87, we map out the complete kinematic structure of the emission-line disk within {approx}40 pc from the nucleus, and find that a small amount of velocity dispersion internal to the gas disk is required to match the observed line widths. We examine a scenario in which the intrinsic velocity dispersion provides dynamical support to the disk, and determine that the inferred black hole mass increases by only 6%. Incorporating this effect into the error budget, we ultimately measure a mass of M{sub BH}= (3.5{sup +0.9}{sub -0.7}) Multiplication-Sign 10{sup 9} M{sub sun} (68% confidence). Our gas-dynamical black hole mass continues to differ from the most recent stellar-dynamical mass by a factor of two, underscoring the need for carrying out more cross-checks between the two main black hole mass measurement methods.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

A STATISTICAL STUDY OF THE SOLAR WIND TURBULENCE AT ION KINETIC SCALES USING THE K-FILTERING TECHNIQUE AND CLUSTER DATA

Plasma turbulence at ion kinetic scales in the solar wind is investigated using the multi-point magnetometer data from the Cluster spacecraft. By applying the k-filtering method, we are able to estimate the full three-dimensional power spectral density P(ω{sub sc}, k) at a certain spacecraft frequency ω{sub sc} in wavevector (k) space. By using the wavevector at the maximum power in P(ω{sub sc}, k) at each sampling frequency ω{sub sc} and the Doppler shifted frequency ω{sub pla} in the solar wind frame, the dispersion plot ω{sub pla} = ω{sub pla}(k) is found. Previous studies have been limited to very few intervals and have been hampered by large errors, which motivates a statistical study of 52 intervals of solar wind. We find that the turbulence is predominantly highly oblique to the magnetic field k >> k {sub ∥}, and propagates slowly in the plasma frame with most points having frequencies smaller than the proton gyrofrequency ω{sub pla} < Ω{sub p}. Weak agreement is found that turbulence at the ion kinetic scales consists of kinetic Alfvén waves and coherent structures advected with plasma bulk velocity plus some minor more compressible components. The results suggest that anti-sunward and sunward propagating magnetic fluctuations are of similar nature in both the fast and slow solar wind at ion kinetic scales. The fast wind has significantly more anti-sunward flux than sunward flux and the slow wind appears to be more balanced.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Reconstruction of the primordial power spectrum of curvature perturbations using multiple data sets

Detailed knowledge of the primordial power spectrum of curvature perturbations is essential both in order to elucidate the physical mechanism ('inflation') which generated it, and for estimating the cosmological parameters from observations of the cosmic microwave background and large-scale structure. Hence it ought to be extracted from such data in a model-independent manner, however this is difficult because relevant cosmological observables are given by a convolution of the primordial perturbations with some smoothing kernel which depends on both the assumed world model and the matter content of the universe. Moreover the deconvolution problem is ill-conditioned so a regularisation scheme must be employed to control error propagation. We demonstrate that 'Tikhonov regularisation' can robustly reconstruct the primordial spectrum from multiple cosmological data sets, a significant advantage being that both its uncertainty and resolution are then quantified. Using Monte Carlo simulations we investigate several regularisation parameter selection methods and find that generalised cross-validation and Mallow's C{sub p} method give optimal results. We apply our inversion procedure to data from the Wilkinson Microwave Anisotropy Probe, other ground-based small angular scale CMB experiments, and the Sloan Digital Sky Survey. The reconstructed spectrum (assuming the standard ΛCDM cosmology) is not scale-free but has an infrared cutoff at k∼<5 × 10{sup −4} Mpc{sup −1} (due to the anomalously low CMB quadrupole) and several features with ∼ 2σ significance at k/Mpc{sup −1} ∼ 0.0013–0.0025, 0.0362–0.0402 and 0.051–0.056, reflecting the 'WMAP glitches'. To test whether these are indeed real will require more accurate data, such as from the Planck satellite and new ground-based experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

The triply-ionized carbon forest from eBOSS: cosmological correlations with quasars in SDSS-IV DR14

Here, we present measurements of the cross-correlation of the triply-ionized carbon (CIV) forest with quasars using Sloan Digital Sky Survey Data Release 14. The study exploits a large sample of new quasars from the first two years of observations by the Extended Baryon Oscillation Spectroscopic Survey (eBOSS). The CIV forest is a weaker tracer of large-scale structure than the Lyα forest, but benefits from being accessible at redshifts z<2 where the quasar number density from eBOSS is high. Our data sample consists of 287,651 CIV forest quasars in the redshift range 1.4 CIV =0.27 –0.14 –0.26 +0.16 +0.34 and its combination with the CIV linear transmission bias parameter is b CIV (1+β CIV )=–0.0183 –0.0014 –0.0029 +0.0013 +0.0025 (1σ and 2σ statistical errors) at the mean redshift z=2.00. Splitting the sample at z=2.2 to constrain the bias evolution with redshift yields the power-law exponent γ=0.60±0.63, indicating a significantly weaker redshift-evolution than for the Lyα forest linear transmission bias. Additionally, we demonstrate that CIV absorption has the potential to be used as a probe of baryon acoustic oscillations (BAO). While the current data set is insufficient for a detection of the BAO peak feature, the final quasar samples for redshifts 1.4<z<2.2 from eBOSS and the Dark Energy Spectroscopic Instrument (DESI) are expected to provide measurements of the isotropic BAO scale to ~7% and ~3% precision, respectively, at zsime1.6.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Ring artifact and Poisson noise attenuation via volumetric multiscale nonlocal collaborative filtering of spatially correlated noise

X-ray micro-tomography systems often suffer from high levels of noise. In particular, severe ring artifacts are common in reconstructed images, caused by defects in the detector, calibration errors, and fluctuations producing streak noise in the raw sinogram data. Furthermore, the projections commonly contain high levels of Poissonian noise arising from the photon-counting detector. This work presents a 3-D multiscale framework for streak attenuation through a purposely designed collaborative filtering of correlated noise in volumetric data. A distinct multiscale denoising step for attenuation of the Poissonian noise is further proposed. By utilizing the volumetric structure of the projection data, the proposed fully automatic procedure offers improved feature preservation compared with 2-D denoising and avoids artifacts which arise from individual filtering of sinograms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

A Moving Target Defense Control Framework for Cyber-Physical Systems

This paper considers the problem of efficiently and securely controlling cyber-physical systems that are operating in uncertain, and adversarial environments. To mitigate sensor, actuator attacks, and performance loss due to such attacks, we formulate a secure control algorithm that consists of a proactive and a reactive defense mechanism. The proactive mechanism, which is based on the principles of moving target defense, utilizes a stochastic switching structure to dynamically and continuously alter the parameters of the system, while hindering the attacker's ability to conduct successful reconnaissance to the system. The unpredictability of the current actuator and sensor is optimized using an information entropy measure, which is induced by probabilistic switching. The reactive mechanism on the other side, detects potentially attacked components, namely sensors and actuators, by leveraging online data to compute an integral Bellman error. A rigorous mathematical framework is presented to guarantee the stability of the equilibrium point of the closed-loop system, and provide a quantified bound on the performance loss when utilizing both reactive and proactive mechanisms. Simulation results show the efficacy of the proposed approaches on a benchmark aircraft model.

42 ENGINEERING↗

DOE OSTI2014

TH-A-BRF-03: Evaluation of Synthetic CTs Generated Using MR-SIM Data

Purpose: To describe and evaluate a novel algorithm for generating synthetic CT images from MR-SIM data for dose calculations in MR-only treatment planning. Methods: A voxel-based weighted summation method was implemented to generate synthetic CT (synCT) images. MR data were acquired using Philips 1.0T Panorama high-field open MR-SIM. Retrospective patient data from seven prostate patients and one brain patient (three lesions) enrolled in an IRB-approved study were used. 3D T1-weighted fast field echo and 3D T2-weighted turbo spin echo sequences were utilized for all patients. A 3D balanced turbo field echo sequence using spectral presaturation with inversion recovery was acquired for prostate patients, but 3D ultra-short echo time (UTE)-DIXON was instead acquired for the brain patient to amplify bone signal for semi-automatic bone segmentation. Weight optimization was performed using a training subset of patients. HU value differences between planning CT and synCTs were analyzed using mean absolute error (MAE). Original patient CT-based treatment plans were mapped onto synCTs, dose was recalculated using original leaf motion and MU values, and DRRs were generated. Dosevolume metrics and gamma analysis were used for dosimetric evaluation. Results: Average whole-body MAE of synCTs across all patients was 75+12 HU. In prostate cancer patients, average HU difference between planning and synCTs was 0.9±1.0% for soft tissue structures and 4.3±2.5% for bony structures. DRRs were generated from synCTs and qualitatively showed good geometric agreement with planning CT-generated DRRs. D99, mean dose, and maximum dose to CTV calculated using the synCT remained within 1.2% of planning CT-based dose calculations. All gamma analysis evaluated at 2%/2mm dose difference/distance to agreement) pass rates were greater than 95% with an average of 99.9±0.1% for prostate patients and 98.4±2.2% for three brain lesions. Conclusion: SynCTs were generated with clinically acceptable accuracy comparable to planning CTs, enabling dose computations for MR-only simulation. Research supported in part by a grant from Philips HealthCare (Best, Netherlands)

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-F-P-05: Initial Experience with an Independent Certification Program for Stereotactic Radiosurgery and Stereotactic Body Radiation Therapy

Purpose: The ASTRO document “Safety is no accident: A FRAMEWORK FOR QUALITY RADIATION ONCOLOGY AND CARE” recommends external reviews of specialized modalities. The purpose of this presentation is to describe the implementation of such a program for Stereotactic Radiosurgery (SRS) and Stereotactic Body radiation Therapy (SBRT). Methods: The margin of error for SRS and SBRT delivery is significantly smaller than that of conventional radiotherapy and therefore requires special attention and diligence. The Novalis Certified program was created to fill an unmet need for specialized SRS / SBRT credentialing. A standards document was drafted by a panel of experts from several disciplines, including medical physics, radiation oncology and neurosurgery. The document, based on national and international standards, covers requirements in program structure, personnel, training, clinical application, technology, quality management, and patient and equipment QA. The credentialing process was modeled after existing certification programs and includes an institution-generated self-study, extensive document review and an onsite audit. Reviewers generate a descriptive report, which is reviewed by a multidisciplinary expert panel. Outcomes of the review may include mandatory requirements and optional recommendations. Results: 15 institutions have received Novalis Certification, including 3 in the US, 7 in Europe, 4 in Australia and 1 in Asia. 87 other centers are at various stages of the process. Nine reviews have resulted in mandatory requirements, however all of these were addressed within three months of the audit report. All reviews have produced specific recommendations ranging from programmatic to technical in nature. Institutions felt that the credentialing process addressed a critical need and was highly valuable to the institution. Conclusion: Novalis Certification is a unique peer review program assessing safety and quality in SRS and SBRT, while recognizing international practice standards. The approach is capable of highlighting outstanding requirements and providing recommendations to enhance both new and established programs. Timothy Solberg is co-owner of Global Radiosurgery services, LLC.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Django Remote Submission

The Django Remote Submission (DRS) is a Django (Django, n.d.) application to manage long running job submission, including starting the job, saving logs, and storing results. It is an independent project available as a standalone pypi package (PyPi, n.d.). It can be easily integrated in any Django project. The source code is freely available as a GitHub repository (django-remote-submission, n.d.). To run the jobs in background, DRS takes advantage of Celery (Celery, n.d.), a powerful asynchronous job queue used for running tasks in the background, and the Redis Server (Redis, n.d.), an in-memory data structure store. Celery uses brokers to pass messages between a Django Project and the Celery workers. Redis is the message broker of DRS. In addition DRS provides real time monitoring of the progress of Jobs and associated logs. Through the Django Channels project (Channels, n.d.), and the usage of Web Sockets, it is possible to asynchronously display the Job Status and the live Job output (standard output and standard error) on a web page.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Unveiling a Drift Resistant Cryptotope within Marburgvirus Nucleoprotein Recognized by Llama Single-Domain Antibodies

Marburg virus (MARV) is a highly lethal hemorrhagic fever virus that is increasingly re-emerging in Africa, has been imported to both Europe and the US, and is also a Tier 1 bioterror threat. As a negative sense RNA virus, MARV has error prone replication which can yield progeny capable of evading countermeasures. To evaluate this vulnerability, we sought to determine the epitopes of 4 llama single-domain antibodies (sdAbs or VHH) specific for nucleoprotein (NP), each capable of forming MARV monoclonal affinity reagent sandwich assays. Here, we show that all sdAb bound the C-terminal region of NP, which was produced recombinantly to derive X-ray crystal structures of the three best performing antibody-antigen complexes. The common epitope is a trio of alpha helices that form a novel asymmetric basin-like depression that accommodates each sdAb paratope via substantial complementarity-determining region (CDR) restructuring. Shared core contacts were complemented by unique accessory contacts on the sides and overlooks of the basin yielding very different approach routes for each sdAb to bind the antigen. The C-terminal region of MARV NP was unable to be crystallized alone and required engagement with sdAb to form crystals suggesting the antibodies acted as crystallization chaperones. While gross structural homology is apparent between the two most conserved helices of MARV and Ebolavirus, the positions and morphologies of the resulting basins were markedly different. Naturally occurring amino acid variations occurring in bat and human Marburgvirus strains all mapped to surfaces distant from the predicted sdAb contacts suggesting a vital role for the NP interface in virus replication. As an essential internal structural component potentially interfacing with a partner protein it is likely the C-terminal epitope remains hidden or “cryptic” until virion disruption occurs. Conservation of this epitope over 50 years of Marburgvirus evolution should make these sdAb useful foundations for diagnostics and therapeutics resistant to drift.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

The AWAKEN wind farm benchmark, Part 2: Modeling results

Accurately modeling wind farm performance in complex atmospheric flows remains a challenge. This paper presents the modeling results of the American WAKE experimeNt (AWAKEN) wind farm benchmark, a collaborative effort involving 16 research groups from academia and industry within the International Energy Agency Wind Technology Collaboration Programme Task 57. The study evaluates a diverse suite of simulation tools, ranging from fast-running engineering wake models to high-fidelity large-eddy simulations, against a diurnal case study observed during the AWAKEN campaign. The benchmark utilized a three-phase structure to progressively assess model performance as observational data availability increased. Initial blind predictions showed that higher-fidelity models did not uniformly outperform simpler simulation tools. A distinct spatial bias was observed where models struggled to resolve the interplay between a low-level jet, wakes, and terrain-induced flow acceleration. In subsequent phases, leveraging additional measurements for model improvement led to a reduction in mean absolute error across the model ensemble; however, this effect was most pronounced in engineering wake models, where targeted calibration reduced error by up to 40~\%. Overall, the study demonstrates that inflow characterization remains a primary prerequisite for accuracy, particularly for models relying on coarse forcing datasets. While the limited ability to resolve local terrain-flow interactions under single-day conditions represent a recognized constraint, the overall findings on wake modeling and real-world validation still provide valuable guidance for model application and for mitigating this limitation.

Bodini, Nicola↗

DOE OSTI2014

Initial experience of ArcCHECK and 3DVH software for RapidArc treatment plan verification

The purpose of this study was to perform delivery quality assurance with ArcCHECK and 3DVH system (Sun Nuclear, FL) and to evaluate the suitability of this system for volumetric-modulated arc therapy (VMAT) (RapidArc [RA]) verification. This software calculates the delivered dose distributions in patients by perturbing the calculated dose using errors detected in fluence or planar dose measurements. The device is tested to correlate the gamma passing rate (%GP) and the composite dose predicted by 3DVH software. A total of 28 patients with prostate cancer who were treated with RA were analyzed. RA treatments were delivered to a diode array phantom (ArcCHECK), which was used to create a planned dose perturbation (PDP) file. The 3DVH analysis used the dose differences derived from comparing the measured dose with the treatment planning system (TPS)-calculated doses to perturb the initial TPS-calculated dose. The 3DVH then overlays the resultant dose on the patient's structures using the resultant “PDP” beams. Measured dose distributions were compared with the calculated ones using the gamma index (GI) method by applying the global (Van Dyk) normalization and acceptance criteria, i.e., 3%/3 mm. Paired differences tests were used to estimate statistical significance of the differences between the composite dose calculated using 3DVH and %GP. Also, statistical correlation by means of logistic regression analysis has been analyzed. Dose-volume histogram (DVH) analysis for patient plans revealed small differences between treatment plan calculations and 3DVH results for organ at risk (OAR), whereas planning target volume (PTV) of the measured plan was systematically higher than that predicted by the TPS. The t-test results between the planned and the estimated DVH values showed that mean values were incomparable (p < 0.05). The quality assurance (QA) gamma analysis 3%/3 mm showed that in all cases there were only weak-to-moderate correlations (Pearson r: 0.12 to 0.74). Moreover, clinically relevant differences increased with increasing QA passing rate, indicating that some of the largest dose differences occurred in the cases of high QA passing rates, which may be called “false negatives.” The clinical importance of any disagreement between the measured and the calculated dose is often difficult to interpret; however, beam errors (either in delivery or in TPS calculation) can affect the effectiveness of the patient dose. Further research is needed to determinate the role of a PDP-type algorithm to accurately estimate patient dose effect.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2025

Characterization of Gas-Phase Native(-like) Proteins Using Structures for Lossless Ion Manipulations

High-resolution mobility-based ion separations in Structures for Lossless Ion Manipulations (SLIM) have been useful for ion mobility separations for a variety of molecular classes in the gas phase. Here, in this study, we present multipass SLIM separations for gas-phase proteins in their near-native state exhibiting charge-state-dependent arrival time distributions using carbonic anhydrase (29 kDa), alcohol dehydrogenase (148 kDa), and apo-transferrin (79 kDa). The experimental CCS values were obtained from calibration curves for the arrival times of Agilent Tune Mix ions. For multipass separations, the ATDs were converted to CCS values by deconvoluting the multipass arrival times into accurate single-pass values amenable to the single-pass calibration curves. Mass spectra of carbonic anhydrase (CA) showed three different charge states (z = 9+ to 11+). Their corresponding mobility peaks were baseline-separated by using 8-m single-pass separations. When compared to the corresponding drift tube ion mobility (DTIMS) measurements, the CCS values obtained from DTIMS and SLIM were in agreement within experimental error. Single-pass analysis of alcohol dehydrogenase (ADH) exhibits three predominant charge states (z = 23+ to 25+) with mobility overlap between adjacent charge states. The mobility peak resolution for ADH improved with multipass separations (up to 24-m path length). In addition, CCS distributions obtained for charge states z = 16+ to 18+ of apo-transferrin reveal a transition from a compact unimodal form (z = 18+ and 19+) to broader multimodal CCS distributions for z = 16+. For apo-transferrin, 40-m multipass separations were performed allowing for complete isolation of the selected mobility range corresponding to z = 17+, leading to selective isolation of a narrow arrival time window. The extended mobility separations provided minimal alterations to the structure of the proteins, and the experimentally derived CCS values showed minimal change as a function of the separation time or number of passes. Mobility-based ion separations for native-like proteins, using SLIM, open opportunities for native-IMS applications as well as other manipulations enabled by SLIM-like mobility-selective isolation and collection.

charge state distribution↗

DOE OSTI2025

Equation-of-motion internally contracted multireference unitary coupled-cluster theory

The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM) extension of the internally contracted multireference unitary coupled-cluster framework (ic-MRUCC), termed EOM-ic-MRUCC. EOM-ic-MRUCC follows the transform-then-diagonalize approach, in analogy to its non-unitary counterpart. By employing a projective approach to optimize the ground state, the method retains additive separability and proper scaling with system size. We show that excitation energies are size-intensive if the EOM operator satisfies the “killer” and the projective conditions. Furthermore, we propose to represent changes in the reference state upon electron excitation via projected many-body operators that span the active orbitals and show that the EOM equations formulated in this way are invariant with respect to active orbital rotations. We test the EOM-ic-MRUCC method truncated to single and double excitations by computing the potential energy curves for several excited states of a BeH2 model system, the HF molecule, and water undergoing symmetric dissociation. Across these systems, our method delivers accurate excitation energies and potential energy curves within 5 mE h (∼0.14 eV) from full configuration interaction. Here, we find that truncating the Baker–Campbell–Hausdorff series to fourfold commutators contributes negligible errors (on the order of 10 −5 E h or less), offering a practical route to highly accurate excited-state calculations with reduced computational overhead.

74 ATOMIC AND MOLECULAR PHYSICS↗