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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Injection data analysis using material balance time for CO 2 storage capacity estimation in deep closed saline aquifers

Estimating the ultimate storage capacity of deep saline aquifers is important to address the formation potential to store the envisioned large volumes of CO 2 . Injection data (i.e. injection rate, bottomhole pressure, and cumulative injected volume of CO 2 ) are routinely recorded during storage operations. These data contain valuable information on the subsurface (e.g. the reservoir pore volume and the formation storage capacity) that can be extracted. In this paper, we present a two-step graphical technique to infer the pore volume and the ultimate storage capacity of closed saline aquifers by analyzing the available injection data. First, the pore volume is inferred through adapting the concept of the material balance time. Material balance time is an approximate superposition time function developed to interpret production data from oil and gas wells operating at variable pressure/rate conditions during the boundary-dominated flow period. Using material balance techniques, the ultimate storage capacity is then estimated through linear extrapolation of the average pressure trend to the maximum allowable pressure the formation can withstand. The average pressure is not available in practice, but is can be obtained from the injection data. Two approaches are presented in this study to calculate the average pressure; namely the rigorous and the approximate approaches. Unlike the rigorous approach, the approximate approach does not require a prior knowledge of some reservoir properties (e.g. relative permeability, absolute permeability, formation porosity and thickness) to calculate the average pressure. To investigate its potential and reliability in analyzing CO 2 injection data, the proposed technique is applied to four synthetic cases representing different well operating conditions. Results indicate that the approximate approach consistently overestimates the actual (simulated) storage capacity as compared to the rigorous approach. The agreement - between the inferred and the simulated reservoir pore volume, and between the analytical and numerical estimates of storage capacity - validates the potential application of the technique to CO 2 storage in closed saline aquifers. The technique is further substantiated through application to a field data set utilized from a commercial-scale geological storage (CGS) project. Finally, field data interpretation shows that the proposed technique can be utilized to identify the degree of hydraulic continuity and reservoir compartmentalization within a target formation by interpreting the corresponding pressure and rate responses.

02 PETROLEUM↗
DOE OSTI2022

Evaluation of automated stability testing in machining through closed-loop control and Bayesian machine learning

Here, this paper describes a system for automated identification of the optimal stable cutting parameters in milling through Bayesian machine learning and closed-loop control. The closed-loop control system consists of a process monitoring architecture, an analysis framework, and a feedback mechanism. The analysis framework consists of a Bayesian machine learning algorithm that learns a stability map given test results. The learned stability map is used to select parameters for stability testing using an expected improvement in the material removal rate criterion. The test parameters are communicated to the machine controller to complete the test cut through a feedback mechanism. The test cuts were monitored using an audio signal; the stability of the test cut was determined by analyzing the frequency content of the audio signal. The test result was fed back to the Bayesian learning algorithm to complete the loop. Experimental results demonstrate that the system can identify the optimal stable parameters without information about the cutting force model or the structural dynamics. The system provides a low-cost method for optimal stable parameter identification in an industrial environment.

Chatter↗
DOE OSTI2022

Collective effect of thermal plumes on temperature fluctuations in a closed Rayleigh–Benard convection cell

Here, we report a systematic study of the collective effect of thermal plumes on the probability density function (PDF) P(δT) of temperature fluctuations δT(t) in turbulent Rayleigh-Benard convection. By decomposing δT(t) into four basic fluctuation modes associated with single and multiple warm and cold plumes and a turbulent background, we derive an analytic form of P(δT) based on the convolutions of the five independent modes. To test the derived form of P(δT) in the multiple-plume regions, where the thermal plumes are heavily populated, we conduct time series measurements of temperature fluctuations in two convection cells; one is a vertical thin disk and the other is an upright cylinder of aspect ratio unity. For a given normalized position in most regions of the convection cell, all of the measured PDFs P(δT) for different Rayleigh numbers fall onto a single master curve, once δT is normalized by its rms value σ T . It is found that the measured P(δT / σT ) at different locations along the symmetric horizontal and vertical axes of the convection cells can all be well described by the derived form of P(δT / σT ). The fitted values of the parameters associated with the number of plumes in multiple plume clusters and their relative strengths and degrees of intermittency are closely linked to the spatial distribution of thermal plumes and local dynamics of the large-scale circulation in a closed convection cell. Our work thus provides a unified theoretical approach for understanding scalar PDFs in a turbulent field, which is very useful not only for the present study but also for the study of many turbulent mixing problems of practical interest.

42 ENGINEERING↗
DOE OSTI2020

Charged particle dynamics near an X-point of a non-symmetric magnetic field with closed field lines

Understanding particle drifts in a non-symmetric magnetic field is of primary interest in designing optimized stellarators in order to minimize the neoclassical radial loss of particles. Quasisymmetry and omnigeneity, two distinct properties proposed to ensure radial localization of collisionless trapped particles in stellarators, have been explored almost exclusively for magnetic fields with nested flux surfaces. In this work, we examine radial particle confinement when all field lines are closed. We then study charged particle dynamics in the special case of a non-symmetric vacuum magnetic field with closed field lines obtained recently by Weitzner & Sengupta ( Phys. Plasmas , vol. 27, 2020, 022509). These magnetic fields can be used to construct magnetohydrodynamic equilibria for low pressure. Expanding in the amplitude of the non-symmetric fields, we explicitly evaluate the omnigeneity and quasisymmetry constraints. We show that the magnetic field is omnigeneous in the sense that the drift surfaces coincide with the pressure surfaces. However, it is not quasisymmetric according to the standard definitions.

Physics↗
DOE OSTI2024

Ion-temperature- and density-gradient-driven instabilities and turbulence in Wendelstein 7-X close to the stability threshold

Electrostatic gyrokinetic instabilities and turbulence in the Wendelstein 7-X stellarator are studied. Particular attention is paid to the ion-temperature-gradient (ITG) instability and its character close to marginal stability [Floquet-type turbulence (Zocco et al., Phys. Rev. E, vol. 106, 2022, p. L013202) with no electron temperature gradient]. The flux tube version of the δƒ code stella (Barnes et al., J. Comput. Phys., vol. 391, 2019, pp. 365–380) is used to run linear and nonlinear gyrokinetic simulations with kinetic electrons. The nature of the dominant instability depends on the wavelength perpendicular to the magnetic field, and the results are conveniently displayed in stability diagrams that take this dependence into account. This approach highlights the presence of universal instabilities, which are less unstable but have longer wavelengths than other modes. A quasi-linear estimate of the heat flux suggests they are relevant for transport. Close to the stability threshold, the linear eigenmodes and turbulence form highly extended structures along the computational domain if the magnetic shear is small. Numerical experiments and diagnostics are undertaken to assess the resulting radial localisation of the turbulence, which affects the interaction of the latter with zonal flows. Increasing the amplitude of the magnetic shear (e.g.through current drive) has a stabilising effect on the turbulence and, thus, reduces the nonlinear energy transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Iodine Close Packing in Hybrid Halide Bismuth(III) and Antimony(III) Semiconductors: (NH 3 (CH 2 ) 7 NH 3 ) 2 Bi 2 I 10 and (NH 3 (CH 2 ) 7 NH 3 ) 2 Sb 2 I 10

Simple features in complex hybrid inorganic–organic crystalline materials provide opportunities for targeted discovery of materials with desired optoelectronic properties. In this study, we report the structure and optoelectronic properties of isostructural (NH 3 (CH 2 ) 7 NH 3 ) 2 Bi 2 I 10 and (NH 3 (CH 2 ) 7 NH 3 ) 2 Sb 2 I 10 . The crystal structures are characterized by corner-connected metal-iodide octahedral chains that form a cubic close-packed iodine inorganic framework. Variable temperature UV–visible diffuse reflectance spectroscopy reveals stark contrasts in the onset of absorption and color changes between the [MX6]3– based structures, due to differences in the interaction of the (NH 3 (CH 2 ) 7 NH 3 ) 2+ organic ammonium cation and the iodine packing of the inorganic framework. Density functional theory (DFT) calculations reveal flat bands reflective of the pseudo-1D crystal structure. Dark microwave conductivity (DMC) and time-resolved microwave conductivity (TRMC) reveal an excitonic character with long carrier lifetimes, consistent with the electronically confined octahedral chains. Comparison of the structural features with those of other diammonium-containing crystals reveals that diammoniumheptane can substitute into structures, displacing inorganic octahedra while retaining a close-packed anion framework. This provides a means for targeting new hybrid materials in which “vacancy-ordering” provides a crystal chemical approach for targeting desirable optoelectronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Noncanonical folding of peptoid oligomers: Formation of a closed conformation in nonpolar solvent

Peptoids provide a versatile platform for foldamer design, yet their conformational behavior in low-dielectric media remains poorly understood. The structural characteristics of N-1-phenylethylglycine (Nspe) homo-oligomers were inves-tigated in chloroform, a solvent that mimics the interior of lipid bilayers, using nuclear magnetic resonance (NMR) spec-troscopy and molecular dynamics (MD) simulations. Nspe7 populated two distinct compact conformations, while Nspe10 adopted a single homogeneous conformation related to the previously reported Nspe9 threaded-loop structure. Integrated experimental and computational analysis reveals that these structures are stabilized by cooperative end-to-end intramo-lecular hydrogen bonding, cis-trans backbone isomerism, and hydrophobic side-chain shielding. The resulting structures minimize exposed polar surface area, demonstrating a closed conformation in the low-dielectric environment. These find-ings establish specific chain-length requirements for achieving well-defined closed conformations. This work provides insights into peptoid folding in nonpolar media, enabling rational design strategies for solvent-directed conformational switching systems.

Oh, Jinyoung↗
DOE OSTI2026

Climate impacts in scenarios: time to close the loop?

Reaching a full understanding of the consequences of climate change for society and ecosystems, and the ensuing needs for adaptation, requires a consideration of the interactions between human and Earth systems. Currently, however, climate research largely separates the influence of society on climate from the influence of climate on society; that is, it doesn’t “close the loop.” A primary example of this approach is the generation and use of earth system model (ESM) simulations in the climate change research community. Large-scale socio-economic models, known as integrated assessment models (IAMs), are used to project emissions and land use change which serve as input to ESMs. ESM projections then serve as input to models of impacts on society and ecosystems. But, according to this modeling chain, those impacts do not affect the emissions and land use that drove the ESMs in the first place. Previous work has not drawn firm conclusions on whether this feedback would be large enough to warrant explicitly accounting for it. Two prominent possibilities, however, are that emissions and land use scenarios representing the high and low ends of the plausible range of future climate change are both too extreme. The high-end scenario may miss damaging impacts that would reduce economic activity, and therefore emissions, while the low-end scenario may ignore climate feedbacks that would make large-scale land-based carbon removal ineffective and therefore would hamper mitigation at the level assumed by the scenario. In this piece, we identify the opportunities and challenges that implementing such feedback loops would face. We argue that recent developments in climate impact research, human system modeling and ESM emulation make the time ripe to use IAMs in a structured model intercomparison exercise. Model intercomparison projects have benefitted the climate modeling community for decade snow, and more recently have also benefitted the impact modeling community. An IAM intercomparison focused on integrating impacts could make large strides in testing the implications of these feedbacks and assessing whether closing the loop would fundamentally change our outlook on future climate changes and their consequences.

Tebaldi, Claudia↗
DOE OSTI2020

On-the-fly closed-loop materials discovery via Bayesian active learning

Active learning—the field of machine learning (ML) dedicated to optimal experiment design—has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics. In this work, we focus a closed-loop, active learning-driven autonomous system on another major challenge, the discovery of advanced materials against the exceedingly complex synthesis-processes-structure-property landscape. We demonstrate an autonomous materials discovery methodology for functional inorganic compounds which allow scientists to fail smarter, learn faster, and spend less resources in their studies, while simultaneously improving trust in scientific results and machine learning tools. This robot science enables science-over-the-network, reducing the economic impact of scientists being physically separated from their labs. The real-time closed-loop, autonomous system for materials exploration and optimization (CAMEO) is implemented at the synchrotron beamline to accelerate the interconnected tasks of phase mapping and property optimization, with each cycle taking seconds to minutes. We also demonstrate an embodiment of human-machine interaction, where human-in-the-loop is called to play a contributing role within each cycle. This work has resulted in the discovery of a novel epitaxial nanocomposite phase-change memory material.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hallucination of closed repeat proteins containing central pockets

In pseudocyclic proteins, such as TIM barrels, β barrels, and some helical transmembrane channels, a single subunit is repeated in a cyclic pattern, giving rise to a central cavity that can serve as a pocket for ligand binding or enzymatic activity. Inspired by these proteins, we devised a deep-learning-based approach to broadly exploring the space of closed repeat proteins starting from only a specification of the repeat number and length. Biophysical data for 38 structurally diverse pseudocyclic designs produced in Escherichia coli are consistent with the design models, and the three crystal structures we were able to obtain are very close to the designed structures. Docking studies suggest the diversity of folds and central pockets provide effective starting points for designing small-molecule binders and enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Apex hydrogen bonds in dendron assemblies modulate close-packed mesocrystal structures

The close-packed mesocrystal structures from soft-matter assemblies have recently received attention due to their structural similarity to atomic crystals, displaying various sphere-packing Frank–Kasper (FK) and quasicrystal structures. Herein, diverse mesocrystal structures are explored in second-generation dendrons (G2-X) designed with identical wedges, in which the terminal functionalities X = CONH 2 and CH 2 NH 2 represent two levels of the strong and weak hydrogen-bonding apexes, respectively. The cohesive interactions at the core apex, referred to as the core interactions, are effectively modulated by forming heterogeneous hydrogen bonds between these two functional units. For the dendron assemblies compositionally close to each pure component of G2-CONH 2 and G2-CH 2 NH 2 , their own FK A15 and C14 phases dominate other phases, respectively. We show the existence of the wide-range FK σ including the dodecagonal quasicrystal (DDQC) phases from the dendron mixtures between G2-CONH 2 and G2-CH 2 NH 2 , providing an experimental phase sequence of A15–σ–DDQC–C14 as the core interactions are alleviated. Intriguingly, the temperature dependence of particle sizes shows that the high plateau values of particle sizes are maintained equivalently until each threshold temperature (T th ), followed by a prompt decrease above the T th . A decrease in T th by alleviating the core interactions and its composition dependence suggest that the more size-dispersed particles, the more susceptibility to chain exchange with increasing temperature. Here our results on the formation of supramolecular dendron assemblies provide a guide to understand the core-interaction-dependent mesocrystal structures toward the fundamental principle underlying the temperature dependence of their particle sizes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dust supply to close binary systems

Binary systems can be born surrounded by circumbinary discs. The gaseous disc around either of the two stellar companions can have its life extended by the supply of mass arriving from the circumbinary disc. The objective of this study is to investigate the gravitational interactions exerted by a compact and eccentric binary system on the circumbinary and circumprimary discs, and the resulting transport of gas and solids between the disc components. We assume that the gas in the system behaves as a fluid, and we model its evolution by means of high-resolution hydrodynamical simulations. Dust grains are modelled as Lagrangian particles that interact with the gas and the stars. Our models indicate that significant fluxes of gas and dust proceed from the circumbinary disc towards the circumprimary disc. For the applied system parameters, grains of certain sizes are segregated outside the tidal gap generated by the stars. Consequently, the size distribution of the transported dust is not continuous, but presents a gap in the millimetre size range. In close binaries, the lifetime of an isolated circumprimary disc is found to be short, ~10 5 years, because of its low mass. However, because of the influx of gas from beyond the tidal gap, the disc around the primary star can survive much longer, ~10 6 years, as long as gas accretion from the circumbinary disc continues. The supply of solids and the extended lifetime of a circumbinary disc also aids in the possible formation of giant planets. Compared to close binary systems without a circumbinary disc, we expect a higher frequency of singleplanet or multiple-planet systems. Additionally, a planetesimal or debris belt can form in the proximity of the truncation radius of the circumprimary disc and/or around the location of the exterior edge of the tidal gap.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

In this work, we present NENCI-2021, a benchmark database of ~8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mechanical data in the chemical sciences, NENCI-2021 starts with the 101 molecular dimers in the widely used S66 and S101 databases and extends the scope of these works by (i) including 40 cation–π and anion–π complexes, a fundamentally important class of non-covalent interactions that are found throughout nature and pose a substantial challenge to theory, and (ii) systematically sampling all 141 intermolecular potential energy surfaces (PESs) by simultaneously varying the intermolecular distance and intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from 0.7× to 1.1× the equilibrium separation) and nine intermolecular angles per distance (five for each ion–π complex), yielding an extensive database of 7763 benchmark intermolecular interaction energies (E int ) obtained at the coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory. The E int values in NENCI-2021 span a total of 225.3 kcal/mol, ranging from -38.5 to +186.8 kcal/mol, with a mean (median) E int value of -1.06 kcal/mol (-2.39 kcal/mol). In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent—these interactions, in particular, pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed symmetry-adapted perturbation theory (SAPT)- based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021, which now includes a significant number of primarily induction-bound dimers (e.g., cation–π complexes). NENCI-2021 thus spans all regions of the SAPT ternary diagram, thereby warranting a new four-category classification scheme that includes complexes primarily bound by electrostatics (3499), induction (700), dispersion (1372), or mixtures thereof (2192). A critical error analysis performed on a representative set of intermolecular complexes in NENCI-2021 demonstrates that the E int values provided herein have an average error of ±0.1 kcal/mol, even for complexes with strongly repulsive E int values, and maximum errors of ±0.2–0.3 kcal/mol (i.e., ~±1.0 kJ/mol) for the most challenging cases. For these reasons, we expect that NENCI-2021 will play an important role in the testing, training, and development of next-generation classical and polarizable force fields, density functional theory approximations, wavefunction theory methods, and machine learning based intra- and inter-molecular potentials.

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

Radiation burnthrough measurements to infer opacity at conditions close to the solar radiative zone–convective zone boundary

Recent measurements at the Sandia National Laboratory of the x-ray transmission of iron plasma have inferred opacities much higher than predicted by theory, which casts doubt on modeling of iron x-ray radiative opacity at conditions close to the solar convective zone-radiative zone boundary. An increased radiative opacity of the solar mixture, in particular iron, is a possible explanation for the disagreement in the position of the solar convection zone-radiative zone boundary as measured by helioseismology and predicted by modeling using the most recent photosphere analysis of the elemental composition. In this report we present data from radiation burnthrough experiments, which do not support a large increase in the opacity of iron at conditions close to the base of the solar convection zone and provide a constraint on the possible values of both the mean opacity and the opacity in the x-ray range of the Sandia experiments. The data agree with opacity values from current state-of-the-art opacity modeling using the CASSANDRA opacity code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Orbital dependent complications for close vs well-separated electrons in diradicals

We investigate two limits in open-shell diradical systems: O3, in which the interesting orbitals are in close proximity to one another, and (C21H13)2, where there is a significant spatial separation between the two orbitals. In accord with earlier calculations, we find that standard density-functional approximations do not predict the open-shell character for the former case but uniformly predict the open-shell character for the latter case. We trace the qualitatively incorrect behavior in O3 predicted by these standard density functional approximations to self-interaction error and use the Fermi–Löwdin-orbital-self-interaction-corrected formalism to determine accurate triplet, closed-shell singlet, and open-shell broken-spin-symmetry electronic configurations. Analysis of the resulting many-electron overlap matrices allows us to unambiguously show that the broken-spin-symmetry configurations do not participate in the representation of the Ms = 0 triplet states and allows us to reliably extract the singlet–triplet splitting in O3 by analyzing the energy as a function of Fermi-orbital-descriptor permutations. The results of these analyses predict the percentage of open-shell character in O3, which agrees well with conventional wavefunction-based methods. While these techniques are expected to be required in cases near the Coulson–Fischer point, we find that they will be less necessary in diradical systems with well-separated electrons, such as (C21H13)2. Results based on energies from self-interaction-corrected generalized gradient, local density, and Hartree–Fock approximations and experimental results are in generally good agreement for O3. These results help form the basis for deriving extended Heisenberg-like Hamiltonians that are needed for descriptions of molecular magnets when there are competing low-energy electronic configurations.

Chemistry↗
DOE OSTI2020

Computational design of closely related proteins that adopt two well-defined but structurally divergent folds

The plasticity of naturally occurring protein structures, which can change shape considerably in response to changes in environmental conditions, is critical to biological function. While computational methods have been used for de novo design of proteins that fold to a single state with a deep free-energy minimum [P.-S. Huang, S. E. Boyken, D. Baker, Nature 537, 320–327 (2016)], and to reengineer natural proteins to alter their dynamics [J. A. Davey, A. M. Damry, N. K. Goto, R. A. Chica, Nat. Chem. Biol.13, 1280–1285 (2017)] or fold [P. A. Alexander, Y. He, Y. Chen, J. Orban, P. N. Bryan, Proc. Natl. Acad. Sci. U.S.A. 106, 21149–21154 (2009)], the de novo design of closely related sequences which adopt well-defined but structurally divergent structures remains an outstanding challenge. We designed closely related sequences (over 94% identity) that can adopt two very different homotrimeric helical bundle conformations—one short (~66 Å height) and the other long (~100 Å height)—reminiscent of the conformational transition of viral fusion proteins. Crystallographic and NMR spectroscopic characterization shows that both the short- and long-state sequences fold as designed. We sought to design bistable sequences for which both states are accessible, and obtained a single designed protein sequence that populates either the short state or the long state depending on the measurement conditions. The design of sequences which are poised to adopt two very different conformations sets the stage for creating large-scale conformational switches between structurally divergent forms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

One-center close-coupling approach to two-center rearrangement collisions

Calculations of ionization and electron-capture cross sections in ion-atom collisions usually require solving the Schrödinger equation governing the collision system by expanding the total scattering wave function in a basis of target- and projectile-centered pseudostates. This approach leads to the two-center close-coupling equations which in some cases may become ill-conditioned due to the non-orthogonality of the underlying combined basis. Here we develop a technique which allows to accurately extract the necessary collision information, including that for the rearrangement channels, from the computationally more convenient one-center close-coupling equations which are built from only target-centered pseudostates. The robustness of the method is demonstrated by considering the proton-hydrogen scattering problem across a wide incident energy range. The developed method is then applied to study proton scattering on multielectron target of lithium. Here, the obtained results for the 2s → 2p excitation and the total electron-capture cross sections are in good agreement with corresponding experimental data. It is concluded that the presented technique could be a simpler alternative when integrated cross sections are required.

74 ATOMIC AND MOLECULAR PHYSICS↗
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↗