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All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Aera-Mip: Emission Pathways, Remaining Budgets, and Carbon Cycle Dynamics Compatible With 1.5 and 2 °C Global Warming Stabilization

While international climate policies now focus on limiting global warming to well below 2 °C or pursuing a 1.5 °C level of global warming, the climate modelling community has not provided an experimental design in which all Earth system models (ESMs) converge and stabilize at the same prescribed global warming levels. This gap hampers accurate estimations based on comprehensive ESMs of the carbon emission pathways and budgets needed to meet such agreed warming levels and of the associated climate impacts under temperature stabilization. Here, we apply the Adaptive Emission Reduction Approach (AERA) with ESMs to provide such simulations in which all models converge at 1.5 and 2.0 °C warming levels by adjusting their emissions over time. These emission-driven simulations provide a wide range of emission pathways and resulting atmospheric CO 2 projections for a given warming level, uncovering uncertainty ranges that were previously missing in the traditional Coupled Model Intercomparison Project (CMIP) scenarios with prescribed greenhouse gas concentration pathways. Meeting the 1.5 °C warming level requires a 40 % (full model range: 7 % to 76 %) reduction in multi-model mean CO 2 -forcing-equivalent (CO 2 -fe) emissions from 2025 to 2030, a 98 % (57 % to 127 %) reduction from 2025 to 2050, and a stabilization at 1.0 (−1.7 to 2.9) PgC yr−1 from 2100 onward after the 1.5 °C global warming level is reached. Meeting the 2.0 °C warming level requires a 47 % (8 % to 92 %) reduction in multi-model mean CO 2 -fe emissions until 2050 and a stabilization at 1.7 (−1.5 to 2.7) PgC yr−1 from 2100 onward. The on-average positive emissions under stabilized global temperatures are the result of a decreasing transient climate response to cumulative CO 2 -fe emissions over time under stabilized global warming. This evolution is consistent with a slightly negative zero emissions commitment – initially assumed to be zero – and leads to an increase in the post-2025 CO 2 -fe emission budget by a factor of 2.2 (−0.8 to 6.9) by 2150 for the 1.5 °C warming level and a factor of 1.4 (0.9 to 2.4) for the 2.0 °C warming level compared to its first estimate in 2025. The median CO 2 -only carbon budget by 2150, relative to 2020, is 800 GtCO 2 for the 1.5 °C warming level and 2250 GtCO 2 for the 2.0 °C warming level. These median values exceed the median IPCC AR6 estimates by 60 % for the 1.5 °C warming level and 67 % for 2.0 °C. Some of the differences may be explained by the choice of the mitigation scenario for non-CO 2 radiative agents. Our simulations highlight shifts in carbon uptake dynamics under stabilized temperature, such as a cessation of the carbon sinks in the North Atlantic and in tropical forests. On the other hand, the Southern Ocean remains a carbon sink centuries after temperatures stabilize. Overall, this new type of warming-level-based emission-driven simulation offers a more coherent assessment across climate models and opens up a wide range of possibilities for studying both the carbon cycle and climate impacts, such as extreme events, under climate stabilization.

Adaptive Emission Reduction Approach↗
DOE OSTI2024

Observation of the singly Cabibbo-suppressed decay Λ c + → Σ − K + π +

The singly Cabibbo-suppressed decay Λ c + → Σ − K + π + is observed for the first time with a statistical significance of 5.4 σ by using 4.5 fb − 1 of e + e − collision data collected at center-of-mass energies between 4.600 and 4.699 GeV with the BESIII detector at BEPCII. The absolute branching fraction of Λ c + → Σ − K + π + is measured to be ( 3.8 ± 1.2 stat ± 0.2 syst ) × 10 − 4 in a model-independent approach. This is the first observation of a Cabibbo-suppressed Λ c + decay involving Σ − in the final state. The ratio of branching fractions between Λ c + → Σ − K + π + and the Cabibbo-favored decay Λ c + → Σ − π + π + is observed to be ( 0.4 ± 0.1 ) s c 2 , where s c ≡ sin θ c = 0.2248 with θ c the Cabibbo mixing angle. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Observation of Cabibbo-Suppressed Two-Body Hadronic Decays and Precision Mass Measurement of the Ω c 0 Baryon

The first observation of the singly Cabibbo-suppressed Ω c 0 → Ω − K + and Ω c 0 → Ξ − π + decays is reported, using proton-proton collision data at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 5.4 fb − 1 , collected with the LHCb detector between 2016 and 2018. The branching fraction ratios are measured to be B ( Ω c 0 → Ω − K + ) B ( Ω c 0 → Ω − π + ) = [ 6.08 ± 0.51 ( stat ) ± 0.40 ( syst ) ] % , B ( Ω c 0 → Ξ − π + ) B ( Ω c 0 → Ω − π + ) = [ 15.81 ± 0.87 ( stat ) ± 0.44 ( syst ) ± 0.16 ( ext ) ] % . In addition, using the Ω c 0 → Ω − π + decay channel, the Ω c 0 baryon mass is measured to be M ( Ω c 0 ) = 2695.28 ± 0.07 ( stat ) ± 0.27 ( syst ) ± 0.30 ( ext ) MeV , improving the precision of the previous world average by a factor of 4. © 2024 CERN, for the LHCb Collaboration 2024 CERN

Aaij, R. (ORCID:0000000305331952)↗
DOE OSTI2024

Fraction of χ c Decays in Prompt J / ψ Production Measured in p Pb Collisions at s NN = 8.16 TeV

The fraction of χ c 1 and χ c 2 decays in the prompt J / ψ yield, F χ c → J / ψ = σ χ c → J / ψ / σ J / ψ , is measured by the LHCb detector in p Pb collisions at s NN = 8.16 TeV . The study covers the forward ( 1.5 < y * < 4.0 ) and backward ( − 5.0 < y * < − 2.5 ) rapidity regions, where y * is the J / ψ rapidity in the nucleon-nucleon center-of-mass system. Forward and backward rapidity samples correspond to integrated luminosities of 13.6 ± 0.3 and 20.8 ± 0.5 nb − 1 , respectively. The result is presented as a function of the J / ψ transverse momentum p T , J / ψ in the range 1 < p T , J / ψ < 20 GeV / c . The F χ c → J / ψ fraction at forward rapidity is compatible with the LHCb measurement performed in p p collisions at s = 7 TeV , whereas the result at backward rapidity is 2.4 σ larger than in the forward region for 1 < p T , J / ψ < 3 GeV / c . The increase of F χ c → J / ψ at low p T , J / ψ at backward rapidity is compatible with the suppression of the ψ ( 2 S ) contribution to the prompt J / ψ yield. The lack of in-medium dissociation of χ c states observed in this study sets an upper limit of 180 MeV on the free energy available in these p Pb collisions to dissociate or inhibit charmonium state formation. © 2024 CERN, for the LHCb Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Controlling reaction pathways of selective C–O bond cleavage of glycerol

The selective hydrodeoxygenation (HDO) reaction is desirable to convert glycerol into various value-added products by breaking different numbers of C–O bonds while maintaining C–C bonds. Here we combine experimental and density functional theory (DFT) results to reveal that the Cu modifier can significantly reduce the oxophilicity of the molybdenum carbide (Mo 2 C) surface and change the product distribution. The Mo 2 C surface is active for breaking all C–O bonds to produce propylene. As the Cu coverage increases to 0.5 monolayer (ML), the Cu/Mo 2 C surface shows activity towards breaking two C–O bonds and forming ally-alcohol and propanal. As the Cu coverage further increases, the Cu/Mo 2 C surface cleaves one C–O bond to form acetol. DFT calculations reveal that the Mo 2 C surface, Cu-Mo interface, and Cu surface are distinct sites for the production of propylene, ally-alcohol, and acetol, respectively. This study explores the feasibility of tuning the glycerol HDO selectivity by modifying the surface oxophilicity.

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

Status and future plans for C 3 R&D

C 3 is an opportunity to realize an e + e - collider for the study of the Higgs boson at √s = 250 GeV, with a well defined upgrade path to 550 GeV while staying on the same short facility footprint. C 3 is based on a fundamentally new approach to normal conducting linear accelerators that achieves both high gradient and high efficiency at relatively low cost. Given the advanced state of linear collider designs, the key system that requires technical maturation for C 3 is the main linac. This paper presents the staged approach towards a facility to demonstrate C 3 technology with both Direct (source and main linac) and Parallel (beam delivery, damping ring, ancillary component) R&D. The primary goal of the C 3 Demonstration R&D Plan is to reduce technical and cost risk by building and operating the key components of C 3 at an adequate scale. This R&D plan starts with the engineering design, and demonstration of one cryomodule and will culminate in the construction of a 3 cryomodule linac with pre-production prototypes. This R&D program would also demonstrate the linac rf fundamentals including achievable gradient and gradient stability over a full electron bunch train and breakdown rates. It will also investigate beam dynamics including energy spread, wakefields, and emittance growth. This work will be critical to confirm the suitability of the C 3 beam parameters for the physics reach and detector performance in preparation for a Conceptual Design Report (CDR), as well as for follow-on technology development and industrialization. The C 3 Demonstration R&D Plan will open up significant new scientific and technical opportunities based on development of high-gradient and high-efficiency accelerator technology. It will push this technology to operate both at the GeV scale and mature the technology to be reliable and provide high-brightness electron beams. The timeline for progressing with C 3 technology development will be governed by practical limitations on both the technical progress and resource availability. It consists of four stages: Stage 0) Ongoing fundamental R&D on structure prototypes, damping and vibrations. Stage 1) Advancing the engineering maturity of the design and developing start-to-end simulations including space-charge and wakefield effects. This stage will include testing of strucutres operating at cryogenic temperatures. Beam tests would be performed with high beam current to test full beam loading. Stage 2) Production and testing of the first cryomodule at cryogenic temperatures. This would provide sufficient experimental data to compile a CDR and it is anticipated for Stage 2 to last 3 years and to culminate with the transport of photo-electrons through the first cryomodule. Stage 3) Updates to the engineering design of the cryomodules, production of the second and third cryomodule and their installation. Lower charge and lower emittance beams will be used to investigate emittance growth. The successful full demonstration of the 3 cryomodules to deliver up to a 3 GeV beam and achieve the C 3 five gradient will allow a comprehensive and robust evaluation of the technical design of C 3 as well as mitigate technical, schedule, and cost risks required to proceed with a Technical Design Report (TDR).

radiation hardened magnets↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six C sheets oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to three equivalent C atoms. All C–C bond lengths are 1.43 Å. In the second C site, C is bonded in a trigonal planar geometry to three equivalent C atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of six C sheets oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to three equivalent C atoms. All C–C bond lengths are 1.42 Å. In the second C site, C is bonded in a trigonal planar geometry to three equivalent C atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.42 Å. In the second C site, C is bonded in a 3-coordinate geometry to three equivalent C atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

An Architectural Survey of the Test Cell C Historic District, Area 25, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office (NNSA/NFO) has authorized an updated recording and evaluation of Test Cell C. This facility is part of the former Nuclear Rocket Development Station (NRDS) in Area 25 of Nevada National Security Site (NNSS) in Nye County, Nevada (formerly the Nevada Test Site [NTS]). Future alterations to the facility are anticipated to meet current and future National Weapons Science, Global and Homeland Security Programs, and Environmental Management mission requirements. Therefore, this survey was done to comply with requirements of Section 106 of the National Historic Preservation Act and its implementing regulations, 36 C.F.R. Part 800. An architectural survey of 35.75 acres was completed by Desert Research Institute (DRI). This area also represents the potential Test Cell C Historic District and is identified by NNSA/NFO as the Area of Potential Effect (APE) within which the undertaking may directly cause alterations to the character of historic properties. One resource, Building 25-3210 (SHPO Resource No. B2444), within this area was previously surveyed by DRI. It was found eligible for inclusion in the National Register of Historic Places (NRHP or National Register) under Criteria A and C, and Consideration G. Mitigation of this building was completed prior to its demolition. The APE for reasonably foreseeable effects that may indirectly cause alterations later in time, be farther removed in distance, or be cumulative is the unrecorded NRDS historic district. The present survey updates the previous survey to present standards and expands it to include the entire Test Cell C complex. This includes updated recording and evaluation of the remains of 25-3210 and its 32 previously unrecorded and unevaluated Accessory Resources. The entire complex was recorded as the Test Cell C Historic District (SHPO Resource No. D346), which is eligible for the National Register at the National Level under Criteria A, C, and D. All nine architectural resources in the district are recommended as contributing elements of the Test Cell C Historic District (Figure 2). Of these, four (25-3210 Resource No. B2444, 25-3220 SHPO Resource No. B18110, 25-3226 SHPO Resource No. B18111, and 25-3230-32 SHPO Resource No. B18114) are recommended as individually eligible to the National Register under Criteria A and C, and one (KIWI-TNT [Transient Nuclear Test] SHPO Resource No. S2287) is recommended as individually eligible under Criteria A, C, and D. The remaining four resources (25-3214 SHPO Resource No. B18109, 25-3228 SHPO Resource No. B18112, 25-3229 SHPO Resource No. B18113, and 25-3233 SHPO Resource No. 18115) are not recommended as individually eligible. In addition, the Test Cell C Historic District is regarded as a contributor to the potential national significance of the NRDS Historic District. In 2010, the NTS became the NNSS. Because of the nature of the discussion in the Historic Context below, “NTS” is used throughout that section, otherwise “NNSS” is used to refer to the site. The survey area is located in unplatted sections of T13S R51E Mount Diablo Baseline and Meridian (projected) in Area 25 of the NNSS. It is within the NRDS in Jackass Flats, which has long been recognized as a potential historic district. An oblique aerial photo of the Test Cell C complex is shown on the cover of this report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

The ALMA spectroscopic survey in the Hubble Ultra Deep Field: search for [C II] line and dust emission in 6 < z < 8 galaxies

We present a search for [C ii] line and dust continuum emission from optical dropout galaxies at z > 6 using ASPECS, our Atacama Large Millimeter submillimeter Array Spectroscopic Survey in the Hubble Ultra-deep Field (UDF). Our observations, which cover the frequency range of 212–272 GHz, encompass approximately the range of 6 < z < 8 for [C ii] line emission and reach a limiting luminosity of L {sub [C ii]} ∼ (1.6–2.5) × 10{sup 8} L {sub ⊙}. We identify 14 [C ii] line emitting candidates in this redshift range with significances >4.5σ, two of which correspond to blind detections with no optical counterparts. At this significance level, our statistical analysis shows that about 60% of our candidates are expected to be spurious. For one of our blindly selected [C ii] line candidates, we tentatively detect the CO(6-5) line in our parallel 3 mm line scan. None of the line candidates are individually detected in the 1.2 mm continuum. A stack of all [C ii] candidates results in a tentative detection with S {sub 1.2 mm} = 14 ± 5 μJy. This implies a dust-obscured star-formation rate (SFR) of (3 ± 1) M {sub ⊙} yr{sup −1}. We find that the two highest-SFR objects have candidate [C ii] lines with luminosities that are consistent with the low-redshift L {sub [C ii]} versus SFR relation. The other candidates have significantly higher [C ii] luminosities than expected from their UV-based SFR. At the current sensitivity, it is unclear whether the majority of these sources are intrinsically bright [C ii] emitters, or spurious sources. If only one of our line candidates was real (a scenario greatly favored by our statistical analysis), we find a source density for [C ii] emitters at 6 < z < 8 that is significantly higher than predicted by current models and some extrapolations from galaxies in the local universe.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1999

Mechanically induced c-fos expression is mediated by cAMP in MC3T3-E1 osteoblasts

In serum-deprived MC3T3-E1 osteoblasts, mechanical stimulation caused by mild (287 x g) centrifugation induced a 10-fold increase in mRNA levels of the proto-oncogene, c-fos. Induction of c-fos was abolished by the cAMP-dependent protein kinase inhibitor H-89, suggesting that the transient c-fos mRNA increase is mediated by cAMP. Down-regulation of protein kinase C (PKC) activity by chronic TPA treatment failed to significantly reduce c-fos induction, suggesting that TPA-sensitive isoforms of PKC are not responsible for c-fos up-regulation. In addition, 287 x g centrifugation increased intracellular prostaglandin E2 (PGE2) levels 2.8-fold (P<0. 005). Since we have previously shown that prostaglandin E2 (PGE2) can induce c-fos expression via a cAMP-mediated mechanism, we asked whether the increase in c-fos mRNA was due to centrifugation-induced PGE2 release. Pretreatment with the cyclooxygenase inhibitors indomethacin and flurbiprofen did not hinder the early induction of c-fos by mechanical stimulation. We conclude that c-fos expression induced by mild mechanical loading is dependent primarily on cAMP, not PKC, and initial induction of c-fos is not necessarily dependent on the action of newly synthesized PGE2.

Non-NASA Center↗
DOE OSTI2023

Measurement of branching fractions of ${\Lambda}_{\textrm{c}}^{+}$ decays to Σ⁺K⁺K⁻, Σ⁺Φ and Σ⁺K⁺π⁻(π 0 )

Based on 4.5 fb - 1 data taken at seven center-of-mass energies ranging from 4.600 to 4.699 GeV with the BESIII detector at the BEPCII collider, we measure the branching fractions of \( {\Lambda}_c^{+} \) → Σ + + hadrons relative to \( {\Lambda}_c^{+} \) → Σ + π + π - . Combining with the world average branching fraction of \( {\Lambda}_c^{+} \) → Σ + π + π - , their branching fractions are measured to be (0 . 377 ± 0 . 042 ± 0 . 020 ± 0 . 021)% for \( {\Lambda}_c^{+} \) → Σ + K + K - , (0 . 200 ± 0 . 023 ± 0 . 011 ± 0 . 011)% for \( {\Lambda}_c^{+} \) → Σ + K + π - , (0 . 414 ± 0 . 080 ± 0 . 030 ± 0 . 023)% for \( {\Lambda}_c^{+} \) → Σ + Φ and (0 . 197 ± 0 . 036 ± 0 . 009 ± 0 . 011)% for \( {\Lambda}_c^{+} \) → Σ + K + K - (non- Φ ). In all the above results, the first uncertainties are statistical, the second are systematic and the third are from external input of the branching fraction of \( {\Lambda}_c^{+} \) → Σ + π + π - . Since no signal for \( {\Lambda}_c^{+} \) → Σ + K + π - π 0 is observed, the upper limit of its branching fraction is determined to be 0.13% at the 90% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Measurement of the decays Λ c → Σ π π at Belle

We report measurements of the branching fractions of the decays Λ c + → Σ + π - π + , Λ c + → Σ 0 π + π 0 and Λ c + → Σ + π 0 π 0 relative to the reference channel Λ c + → p K - π + . The analysis is based on the full data sample collected at and near the Υ ( 4 S ) resonance by the Belle detector at the KEKB asymmetric-energy e + e - collider, corresponding to an integrated luminosity of 711 fb - 1 . We measure B ( Λ c + → Σ + π - π + ) / B ( Λ c + → p K - π + ) = 0.7 19 ± 0.003 ± 0.02 4 , B ( Λ c + → Σ 0 π + π 0 ) / B ( Λ c + → p K - π + ) = 0. 575 ± 0.005 ± 0.0 36 and B ( Λ c + → Σ + π 0 π 0 ) / B ( Λ c + → p K - π + ) = 0. 247 ± 0.006 ± 0.01 9 . The listed uncertainties are statistical and systematic, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2001

Erythropoietin activates two distinct signaling pathways required for the initiation and the elongation of c-myc

Erythropoietin (Epo) stimulation of erythroid cells results in the activation of several kinases and a rapid induction of c-myc expression. Protein kinase C is necessary for Epo up-regulation of c-myc by promoting elongation at the 3'-end of exon 1. PKCepsilon mediates this signal. We now show that Epo triggers two signaling pathways to c-myc. Epo rapidly up-regulated Myc protein in BaF3-EpoR cells. The phosphatidylinositol 3-kinase (PI3K) inhibitor LY294002 blocked Myc up-regulation in a concentration-dependent manner but had no effect on the Epo-induced phosphorylation of ERK1 and ERK2. LY294002 also had no effect on Epo up-regulation of c-fos. MEK1 inhibitor PD98059 blocked both the c-myc and the c-fos responses to Epo. PD98059 and the PKC inhibitor H7 also blocked the phosphorylation of ERK1 and ERK2. PD98059 but not LY294002 inhibited Epo induction of ERK1 and ERK2 phosphorylation in normal erythroid cells. LY294002 blocked transcription of c-myc at exon 1. PD98059 had no effect on transcription from exon 1 but, rather, blocked Epo-induced c-myc elongation at the 3'-end of exon 1. These results identify two Epo signaling pathways to c-myc, one of which is PI3K-dependent operating on transcriptional initiation, whereas the other is mitogen-activated protein kinase-dependent operating on elongation.

Non-NASA Center↗
DOE OSTI2022

Cylindrical C 96 Fullertubes: A Highly Active Metal‐Free O 2 ‐Reduction Electrocatalyst

Abstract A new isolation protocol was recently reported for highly purified metallic Fullertubes D 5h ‐C 90 , D 3d ‐C 96 , and D 5d ‐C 100, which exhibit unique electronic features. Here, we report the oxygen reduction electrocatalytic behavior of C 60 , C 70 (spheroidal fullerenes), and C 90 , C 96 , and C 100 (tubular fullerenes) using a combination of experimental and theoretical approaches. C 96 (a metal‐free catalyst) displayed remarkable oxygen reduction reaction (ORR) activity, with an onset potential of 0.85 V and a halfway potential of 0.75 V, which are close to the state‐of‐the‐art Pt/C benchmark catalyst values. We achieved an excellent power density of 0.75 W cm −2 using C 96 as a modified cathode in a proton‐exchange membrane fuel cell, comparable to other recently reported efficient metal‐free catalysts. Combined band structure (experimentally calculated) and free‐energy (DFT) investigations show that both favorable energy‐level alignment active catalytic sites on the carbon cage are responsible for the superior activity of C 96 .

Sanad, Mohamed Fathi↗
DOE OSTI2022

Cylindrical C 96 Fullertubes: A Highly Active Metal-Free O 2 -Reduction Electrocatalyst

A new isolation protocol was recently reported for highly purified metallic Fullertubes D 5h -C 90 , D 3d -C 96 , and D 5d -C 100 , which exhibit unique electronic features. Here, we report the oxygen reduction electrocatalytic behavior of C 60 , C 70 (spheroidal fullerenes), and C 90 , C 96 , and C 100 (tubular fullerenes) using a combination of experimental and theoretical approaches. C 96 (a metal-free catalyst) displayed remarkable oxygen reduction reaction (ORR) activity, with an onset potential of 0.85 V and a halfway potential of 0.75 V, which are close to the state-of-the-art Pt/C benchmark catalyst values. Here we achieved an excellent power density of 0.75 W cm −2 using C 96 as a modified cathode in a proton-exchange membrane fuel cell, comparable to other recently reported efficient metal-free catalysts. Combined band structure (experimentally calculated) and free-energy (DFT) investigations show that both favorable energy-level alignment active catalytic sites on the carbon cage are responsible for the superior activity of C 96 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

Abstract Reducing hydrogen embrittlement in the low‐cost Fe─C based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with Fe─C steels provide fundamental information about the behavior of hydrogen at microstructural length scales, although such studies have not been performed due to the lack of an Fe─C─H ternary interatomic potential. In this work, the literature on interatomic potentials related to the Fe─C─H systems are reviewed with the aim of constructing an Fe─C─H potential from the published binary potentials. We found that Fe─C, Fe─H, and C─H bond order potentials exist and can be combined to construct an Fe─C─H ternary potential. Therefore, we constructed two such Fe─C─H potentials and demonstrate that these ternary potentials can reasonably capture hydrogen effects on deformation characteristics and deformation mechanisms for a variety of microstructural variations of the Fe─C steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe 3 C cementite compound.

Zhou, Xiaowang↗