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DOE OSTI2016

Validation of Spectra and Phase in Sub-1 cm-1 Resolution Sum-Frequency Generation Vibrational Spectroscopy through Internal Heterodyne Phase-Resolved Measurement

Reliably determination of the spectral features and their phases in sum-frequency generation vibrational spectroscopy (SFG-VS) for surfaces with closely overlapping peaks has been a standing issue. Here we present two approaches towards resolving such issue. The first utilizes the high resolution and accurate lineshape from the recently developed sub-wavenumber high resolution broadband SFG-VS (HR-BB-SFG-VS), from which the detail spectral parameters, including relative spectral phases, of overlapping peaks can be determined through reliable spectral fitting. These results are further validated by using the second method that utilizes the azimuthal angle phase dependence of the z-cut α-quartz crystal, a common phase standard, through the spectral interference between the SFG fields of the quartz surface, as the internal phase reference, and the adsorbed molecular layer. Even though this approach is limited to molecular layers that can be transferred or deposited onto the quartz surface, it is simple and straightforward, as it requires only an internal phase standard with a single measurement that is free of phase drifts. More importantly, it provides unambiguous SFG spectral phase information of such surfaces. Using this method, the absolute phase of the molecular susceptibility tensors of the CH3, CH2 and chiral C-H groups in different Langmuir-Blodgett (LB) molecular monolayers and drop-cast peptide films are determined. These two approaches are fully consistent with and complement to each other, making both easily applicable tools in SFG-VS studies. More importantly, as the HR-BB-SFG-VS technique can be easily applied to various surfaces and interfaces, such validation of the spectral and phase information from HR-BB-SFG-VS measurement demonstrates it as one most promising tool for interrogating the detailed structure and interactions of complex molecular interfaces.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2019

Computationally Guided Discovery and Experimental Validation of Indole-3-acetic Acid Synthesis Pathways

Elucidating the interaction networks associated with secondary metabolite production in microorganisms is an ongoing challenge made all the more daunting by the rate at which DNA sequencing technology reveals new genes and potential pathways. Developing the culturing methods, expression conditions, and genetic systems needed for validating pathways in newly discovered microorganisms is often not possible. Therefore, new tools and techniques are needed for defining complex metabolic pathways. Here, we describe an in vitro computationally assisted pathway description approach that employs bioinformatic searches of genome databases, protein structural modeling, and protein–ligand-docking simulations to predict the gene products most likely to be involved in a particular secondary metabolite production pathway. This information is then used to direct in vitro reconstructions of the pathway and subsequent confirmation of pathway activity using crude enzyme preparations. As a test system, we elucidated the pathway for biosynthesis of indole-3-acetic acid (IAA) in the plant-associated microbe Pantoea sp. YR343. This organism is capable of metabolizing tryptophan into the plant phytohormone IAA. BLAST analyses identified a likely three-step pathway involving an amino transferase, an indole pyruvate decarboxylase, and a dehydrogenase. However, multiple candidate enzymes were identified at each step, resulting in a large number of potential pathway reconstructions (32 different enzyme combinations). Our approach shows the effectiveness of crude extracts to rapidly elucidate enzymes leading to functional pathways. Furthermore, results are compared to affinity purified enzymes for select combinations and found to yield similar relative activities. Further, in vitro testing of the pathway reconstructions revealed the “underground” nature of IAA metabolism in Pantoea sp. YR343 and the various mechanisms used to produce IAA. Importantly, our experiments illustrate the scalable integration of computational tools and cell-free enzymatic reactions to identify and validate metabolic pathways in a broadly applicable manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechanics, and Thermal Transport

MXenes combine rich surface chemistry, mechanical strength, and high conductivity for a multitude of emerging applications. Predictive modeling supports accelerated materials designs and has been limited by the absence of validated and transferable force fields. Here, we introduce an interpretable, reactive INTERFACE force field (IFF and IFF-R) for Ti 3 C 2 T x MXenes that is trained based on chemical knowledge and achieves quantitative agreement with experiments across lattice parameters (<0.5%), density (<0.2%), liquid contact angles, Raman spectra, and the in-plane elastic modulus (∼320 GPa). The models cover surface terminations from hydroxyl (−OH) to fluorine (−F) groups and are extensible to other chemistries. We introduce pH-resolved surface chemistry and identify dopamine adsorption mechanisms at MXene–aqueous interfaces supported by QCM-D and UV–Vis experiments. The data reveal coplanar and perpendicular binding modes and concentration-dependent multilayer assembly. We predict previously inaccessible properties, including termination-dependent cleavage energies, interlayer shear moduli and dynamic shear failure, nanoindentation and brittle fracture, anisotropic in-plane and out-of-plane thermal conductivities, including the role of defects. Agreement with available experimental data is consistently close and exceeds DFT accuracy across the benchmark properties examined. The IFF/IFF-R model is compatible with CHARMM, AMBER, OPLS, and CVFF force fields for simulations of MXenes with diverse surface terminations, electrolyte interfaces, biointerfaces, and polymer composites without additional parameters. Parameter sets, 3D models, and analysis scripts are provided for community use. The validated, reactive, and transferable IFF framework facilitates predictive design of MXene-based films, membranes, sensing interfaces, and composites.

MXene↗

DOE OSTI2017

Predictive Model for Particle Residence Time Distributions in Riser Reactors. Part 1: Model Development and Validation

Here in this computational study, we model the mixing of biomass pyrolysis vapor with solid catalyst in circulating riser reactors with a focus on the determination of solid catalyst residence time distributions (RTDs). A comprehensive set of 2D and 3D simulations were conducted for a pilot-scale riser using the Eulerian-Eulerian two-fluid modeling framework with and without sub-grid-scale models for the gas-solids interaction. A validation test case was also simulated and compared to experiments, showing agreement in the pressure gradient and RTD mean and spread. For simulation cases, it was found that for accurate RTD prediction, the Johnson and Jackson partial slip solids boundary condition was required for all models and a sub-grid model is useful so that ultra high resolutions grids that are very computationally intensive are not required. Finally, we discovered a 2/3 scaling relation for the RTD mean and spread when comparing resolved 2D simulations to validated unresolved 3D sub-grid-scale model simulations.

09 BIOMASS FUELS↗

DOE OSTI2025

Validation of a Global Geospace Model With a Systems Science Approach Based on Canonical Correlation Analysis

A systems science approach based on canonical correlation analysis (CCA) is applied as a new, behavioral way to validate global geospace models. The biggest novelty of the technique is that it validates models at a system level, whereby a side‐by‐side comparison is performed of CCA applied to a 30‐day observational and the corresponding simulation data sets comprising quiet, moderate and active times. The simulation used the Multiscale Atmosphere‐Geospace Environment (MAGE) model. It is shown that (a) CCA must be combined with sensitivity analysis to be effective, (b) the MAGE model generally reproduces the observed behavior (more so for quieter time intervals), quantified by the intercorrelations between different variables and (c) the technique identifies the SuperMAG SML index as a quantity for which refinements of the model are needed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Deployment and validation of predictive 6-dimensional beam diagnostics through generative reconstruction with standard accelerator elements

Understanding the 6-dimensional phase space distribution of particle beams is essential for optimizing accelerator performance. Conventional diagnostics such as use of transverse deflecting cavities offer detailed characterization but require dedicated hardware and space. Generative phase space reconstruction (GPSR) methods have shown promise in beam diagnostics, yet prior implementations still rely on such components. Here we present the first experimental implementation and validation of the GPSR methodology, realized by the use of standard accelerator elements including accelerating cavities and dipole magnets, to achieve complete 6-dimensional phase space reconstruction. Through simulations and experiments at the Pohang Accelerator Laboratory X-ray Free Electron Laser facility, we successfully reconstruct complex, nonlinear beam structures. Furthermore, we validate the methodology by predicting independent downstream measurements excluded from training, revealing the reconstruction closely resembling ground truth. This advancement establishes a pathway for predictive diagnostics across beamline segments while reducing hardware requirements and expanding applicability to various accelerator facilities.

Kim, Seongyeol [Pohang Univ. of Science and Techno↗

DOE OSTI2023

Development of a continuous synthesis process for carbamazepine using validated in-line Raman spectroscopy and kinetic modelling for disturbance simulation

Mitigation of failure modes in the continuous synthesis (CS) of a drug substance (DS) has the potential to widen the adoption of continuous manufacturing (CM) technologies by the pharmaceutical industry. Here, this work demonstrates the development of a robust continuous process for the synthesis of carbamazepine (CBZ), an essential medicine as per the World Health Organization (WHO), facilitated by kinetic modelling and monitored by in-line Raman spectroscopy. Accurate kinetic modelling and the use of validated process analytical technology (PAT) models for quantitative measurement were found to play an important role in developing CS of drug substances. Kinetic data for the formation of CBZ from iminostilbene (ISB) were collected by batch reaction sampling and high-performance liquid chromatography (HPLC) analysis. A non-linear solver and iterative method was applied to determine two sets of Arrhenius parameters simultaneously for the reaction system by minimizing the standard error of the model fit. The start-up and dynamic equilibrium stages for the CS of CBZ using a continuous stirred tank reactor (CSTR) were modelled based on the batch kinetic data and employed to optimize conversion and simulate process disturbances. An in-line Raman spectroscopy method was successfully developed, validated, and integrated to determine the concentrations of CBZ and ISB within the operating range for the CS. The CS kinetic model was evaluated experimentally from startup to dynamic equilibrium over 10 residence times with monitoring by HPLC and in-line Raman spectroscopy. The developed kinetic model in tandem with in-line Raman spectroscopy successfully predicted disturbances due to changes in process variables and can serve as a useful tool in the future design of advanced process control strategies for the continuous synthesis of CBZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Utilisation of real-scale renewable energy test facility for validation of generic wind turbine and wind power plant controller models

This article presents an example of application of a modern test facility conceived for experiments regarding the integration of renewable energy in the power system. The capabilities of the test facility are used to validate dynamic simulation models of wind power plants and their controllers. The models are based on standard and generic blocks. The successful validation of events related to the control of active power (control phenomena in <10 Hz range, including frequency control and power oscillation damping) is described, demonstrating the capabilities of the test facility and drawing the track for future work and improvements.

17 WIND ENERGY↗

DOE OSTI2025

Galaxy cluster matter profiles - I. Self-similarity, mass calibration, and observable-mass relation validation employing cluster mass posteriors

We present a study of the weak lensing inferred matter profiles ΔΣ(R) of 698 South Pole Telescope (SPT) thermal Sunyaev-Zel’dovich effect (tSZE) selected and MCMF optically confirmed galaxy clusters in the redshift range 0.25 < z < 0.94 that have associated weak gravitational lensing shear profiles from the Dark Energy Survey (DES). Rescaling these profiles to account for the mass dependent size and the redshift dependent density produces average rescaled matter profiles ΔΣ(R/R200c)/(ρcritR200c) with a lower dispersion than the unscaled ΔΣ(R) versions, indicating a significant degree of self-similarity. Galaxy clusters from hydrodynamical simulations also exhibit matter profiles that suggest a high degree of self-similarity, with RMS variation among the average rescaled matter profiles with redshift and mass falling by a factor of approximately six and 23, respectively, compared to the unscaled average matter profiles. We employed this regularity in a new Bayesian method for weak lensing mass calibration that employs the so-called cluster mass posterior P(M200|ζ̂, λ̂, z), which describes the individual cluster masses given their tSZE (ζ̂) and optical (λ̂, z) observables. This method enables simultaneous constraints on richness λ-mass and tSZE detection significance ζ-mass relations using average rescaled cluster matter profiles. We validated the method using realistic mock datasets and present observable-mass relation constraints for the SPT×DES sample, where we constrained the amplitude, mass trend, redshift trend, and intrinsic scatter. Our observable-mass relation results are in agreement with the mass calibration derived from the recent cosmological analysis of the SPT×DES data based on a cluster-by-cluster lensing calibration. Our new mass calibration technique offers a higher efficiency when compared to the single cluster calibration technique. We present new validation tests of the observable-mass relation that indicate the underlying power-law form and scatter are adequate to describe the real cluster sample but that also suggest a redshift variation in the intrinsic scatter of the λ-mass relation may offer a better description. In addition, the average rescaled matter profiles offer high signal-to-noise ratio (S/N) constraints on the shape of real cluster matter profiles, which are in good agreement with available hydrodynamical ΛCDM simulations. This high S/N profile contains information about baryon feedback, the collisional nature of dark matter, and potential deviations from general relativity.Key words: gravitational lensing: weak / galaxies: clusters: general / large-scale structure of Universe

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Validation of Thermal Scattering Laws for Light Water at Elevated Temperatures with Diffusion Experiments

Light water is the most important neutron moderator in many reactor applications. Thermal neutron scattering kernels for H bound in H 2 O are represented by ENDF-format thermal scattering laws (TSLs) evaluated at discrete temperatures T . Nuclear data evaluations are conventionally validated utilizing a combination of critical benchmarks and experimental cross section data. Existing public critical benchmarks may be inadequate for testing water TSLs over the full range of T of interest in reactor applications, and experimental thermal scattering cross section data for water is sparse at elevated T . In this work, MC21 is used to simulate the decay of the equilibrium thermal neutron flux in light-water spheres of several radii. The fundamental-mode time eigenvalue $\mathcal{a}$ is calculated at 22 °C and 227 °C (at saturation pressure) for each sphere using three different H-H 2 O TSLs. Fitting $\mathcal{a}$ to a polynomial function of geometric buckling allows calculation of the thermal neutron diffusion length L . Extrapolation lengths are treated as a function of the transport mean free path and geometry. Experimental L data from 25 publications at 49 temperatures (from 10 °C to 295 °C), computed by several different time-dependent and space-dependent decay methods, is used to develop an empirical fit of L vs. T . The MC21-calculated L for the TSLs tested are within ±1% of the predicted values at 22 °C and 227 °C. This validation approach, which may be repeated at arbitrary T , constitutes an integral benchmark specific to and characterizing the detailed physics of the thermal scattering kernel applied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Validating Nuclear Data Uncertainties Obtained from a Statistical Analysis of Experimental Data with the “Physical Uncertainty Bounds” Method

Concerns within the nuclear data community led to substantial increases of Neutron Data Standards (NDS) uncertainties from its previous to the current version. For example, those associated with the NDS reference cross section 239 Pu(n,f) increased from 0.6–1.6% to 1.3–1.7% from 0.1–20 MeV. These cross sections, among others, were adopted, e.g., by ENDF/B-VII.1 (previous NDS) and ENDF/B-VIII.0 (current NDS). There has been a strong desire to be able to validate these increases based on objective criteria given their impact on our understanding of various application uncertainties. Here, the “Physical Uncertainty Bounds” method (PUBs) by Vaughan et al. is applied to validate evaluated uncertainties obtained by a statistical analysis of experimental data. We investigate with PUBs whether ENDF/B-VII.1 or ENDF/B-VIII.0 239 Pu(n,f) cross-section uncertainties are more realistic given the information content used for the actual evaluation. It is shown that the associated conservative (1.5–1.8%) and minimal realistic (1.1–1.3%) uncertainty bounds obtained by PUBs enclose ENDF/B-VIII.0 uncertainties and indicate that ENDF/B-VII.1 uncertainties are underestimated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Development and Validation of the Near-Miss Safety Score (NMSS) Framework for Heavy-Duty Vehicle Safety Assessment

Heavy-duty commercial vehicles present unique safety challenges due to their size, articulation dynamics, and operational complexity. As Advanced Driver Assistance Systems (ADAS) and Automated Driving Systems (ADS) become more common in Class 8 tractor-trailers, traditional crash-based metrics are no longer sufficient to evaluate safety performance. This study introduces the Near-Miss Safety Score (NMSS)—a quantitative, physics-informed framework developed as a leading indicator of safety for advanced commercial vehicle technologies. NMSS quantifies how close a vehicle or operator comes to a collision or safety-critical event by integrating vehicle kinematics (relative distance, velocity, and acceleration) with driver or system response latency and time-to-collision. A modifier function adjusts the base score for vehicle-specific and environmental factors such as trailer articulation, load distribution, braking condition, and roadway environment. The framework enables systematic evaluation of ADAS/ADS performance under a range of operational and degraded conditions. By capturing near-miss dynamics rather than relying on crash data, NMSS provides a proactive approach to risk assessment, accelerates technology validation, and enhances interpretability for regulators and fleet operators. The proposed NMSS was validated using data collected from a motorcoach platform, demonstrating the framework’s applicability to heavy-duty safety evaluation and performance benchmarking. Results and key insights are presented in this paper.

Siekmann, Adam [ORNL] (ORCID:0000000284653935)↗

DOE OSTI2015

p-GaAs(Cs,O)-photocathodes: Demarcation of domains of validity for practical models of the activation layer

The (Cs,O)-activation procedure for p-GaAs(Cs,O)-photocathodes was studied with the aim of demarcating the domains of validity for the two practical models of the (Cs,O)-activation layer: The dipole layer (DL) model and the heterojunction (HJ) model. To do this, the photocathode was activated far beyond the normal maximum of quantum efficiency, and several photocathode parameters were measured periodically during this process. In doing so, the data obtained enabled us to determine the domains of validity for the DL- and HJ-models, to define more precisely the characteristic parameters of the photocathode within both of these domains and thus to reveal the peculiarities of the influence of the (Cs,O)-layer on the photoelectron escape probability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Experimental validation of the intrinsic spatial efficiency method over a wide range of sizes for cylindrical sources

The intrinsic spatial efficiency method is a new absolute method to determine the efficiency of a gamma spectroscopy system for any extended source. In the original work the method was experimentally demonstrated and validated for homogeneous cylindrical sources containing {sup 137}Cs, whose sizes varied over a small range (29.5 mm radius and 15.0 to 25.9 mm height). In this work we present an extension of the validation over a wide range of sizes. The dimensions of the cylindrical sources vary between 10 to 40 mm height and 8 to 30 mm radius. The cylindrical sources were prepared using the reference material IAEA-372, which had a specific activity of 11320 Bq/kg at july 2006. The obtained results were better for the sources with 29 mm radius showing relative bias lesser than 5% and for the sources with 10 mm height showing relative bias lesser than 6%. In comparison with the obtained results in the work where we present the method, the majority of these results show an excellent agreement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Benchmarking and validation of global model code for negative hydrogen ion sources

Benchmarking and validation are prerequisites for using simulation codes as predictive tools. In this work, we have developed a Global Model for Negative Hydrogen Ion Source (GMNHIS) and performed benchmarking of the GMNHIS against another independently developed code, Global Enhanced Vibrational Kinetic Model (GEVKM). This is the first study to propose a quite comprehensive benchmarking test of this kind for models of negative hydrogen ion sources (NHIS), and excellent agreements have been achieved for collisional energy loss per electron-ion pair created, electron number density, electron temperature, densities of H$^{+}_{3}$ and H$^{+}_{2}$ ions, and densities of H(n = 1–3) atoms. Very small discrepancies in number densities of H - ions and H + ions, as well as the vibrational distribution function of hydrogen molecules, can be attributed to the differences in the chemical reactions datasets. The GEVKM includes additional chemical reactions that are more important at high pressures. Moreover, we validated the GMNHIS against experimental data obtained in an electron cyclotron resonance discharge used for H - production. The model qualitatively (and even quantitatively for certain conditions) reproduces the experimental H - number density. The H - number density as a function of pressure first increases at pressures below 1.6 Pa and then saturates for higher pressures. This dependence was analyzed by evaluating contributions from different reaction pathways to the creation and loss of the H - ions. The developed codes can be used for predicting the H - production, improving the performance of NHIS, and ultimately optimizing the parameters of negative ion beams for fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Shaping effects on scrape-off layer plasma turbulence: A rigorous validation of three-dimensional simulations against TCV measurements

The effect of plasma shaping on scrape-off layer (SOL) plasma turbulence is investigated through a rigorous validation exercise. Two- and three-dimensional simulations of the SOL plasma dynamics in three TCV limited discharges are carried out with the GBS code. These discharges realize an almost circular magnetic equilibrium, an elongated equilibrium, and an elongated equilibrium with negative triangularity. For the three plasma discharges, three simulations are performed, considering (i) a three-dimensional model with an explicit dependence on elongation, triangularity, and the inverse aspect ratio; (ii) a circular three-dimensional model in the infinite aspect ratio limit; and (iii) a two-dimensional model, which assumes a circular magnetic equilibrium in the infinite aspect ratio limit, cold ions, and interchange driven turbulence in the sheath limited regime. Ten validation observables common to simulations and experimental measurements from a reciprocating probe located at the TCV outer midplane are identified, and the agreement between experimental and numerical results relative to each observable is evaluated. The composite metric introduced by Ricci et al. [Phys. Plasmas 18, 032109 (2011)] is then used to assess the overall agreement between simulations and experimental measurements. It is found that the shaping model implemented in GBS improves the description of SOL plasma turbulence, taking into account the impact of elongation and triangularity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Validation of ray-based cross-beam energy transfer models

Ray-based cross-beam energy transfer (CBET) models have become a common feature of the radiation-hydrodynamic codes used to simulate inertial confinement fusion experiments. Here, these models are necessary for achieving better agreement with experimental measurements, but their detailed implementation can vary widely between the codes and often rely on artificial multipliers. To address this, a series of 2D and 3D test cases has been developed with validated solutions from wave-based calculations. Comparisons of various ray-based CBET models to the wave-based calculations highlight the essential physics that is required for accurate ray-based CBET modeling. Quantitative comparison metrics and/or field data from the wave-based calculations have been made available for use in the validation of other ray-based CBET codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Isotope effects on energy transport in the core of ASDEX-Upgrade tokamak plasmas: Turbulence measurements and model validation

Design and operation of future tokamak fusion reactors using a deuterium–tritium 50:50 mix requires a solid understanding of how energy confinement properties change with ion mass. This study looks at how turbulence and energy transport change in L-mode plasmas in the ASDEX Upgrade tokamak when changing ion species between hydrogen and deuterium. For this purpose, both experimental turbulence measurements and modeling are employed. Local measurements of ion-scale (with wavevector of fluctuations perpendicular to the B-field k⊥< 2 cm−1, k⊥ρs< 0.2, where ρs is the ion sound Larmor radius using the deuterium ion mass) electron temperature fluctuations have been performed in the outer core (normalized toroidal flux ρTor=0.65−0.8) using a multi-channel correlation electron cyclotron emission diagnostic. Lower root mean square perpendicular fluctuation amplitudes and radial correlation lengths have been measured in hydrogen vs deuterium. Measurements of the cross-phase angle between a normal-incidence reflectometer and an ECE signal were made to infer the cross-phase angle between density and temperature fluctuations. The magnitude of the cross-phase angle was found larger (more out-of-phase) in hydrogen than in deuterium. TRANSP power balance simulations show a larger ion heat flux in hydrogen where the electron-ion heat exchange term is found to play an important role. These experimental observations were used as the basis of a validation study of both quasilinear gyrofluid trapped gyro-Landau fluid-SAT2 and nonlinear gyrokinetic GENE codes. Linear solvers indicate that, at long wavelengths (k⊥ρs<1), energy transport in the deuterium discharge is dominated by a mixed ion-temperature-gradient (ITG) and trapped-electron mode turbulence while in hydrogen transport is exclusively and more strongly driven by ITG turbulence. The Ricci validation metric has been used to quantify the agreement between experiments and simulations taking into account both experimental and simulation uncertainties as well as four different observables across different levels of the primacy hierarchy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗