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The High-Energy-Density Physics (HEDP) Division at MIT and its colleagues have made substantial progress on the project “Design and implementation of the MRSt neutron spectrometer in support of NIF“ covered by Subcontract No. B645143. The highlights of these efforts are summarized below in this final FY21 report.
The momentum-differential invariant cross sections of π 0 and η mesons are reported for pp collisions at $\sqrt{s}$ = 13 TeV at midrapidity (|y| < 0.8). The measurement is performed in a broad transverse-momentum range of 0.2 < p T < 200 GeV/c and 0.4 < p T < 60 GeV/c for the π 0 and η, respectively, extending the p T coverage of previous measurements. Transverse-mass-scaling violation of up to 60% at low transverse momentum has been observed, agreeing with measurements at lower collision energies. Transverse Bjorken x (x T ) scaling of the π 0 cross sections at LHC energies is fulfilled with a power-law exponent of n = 5.01 ± 0.05, consistent with values obtained for charged pions at similar collision energies. The data are compared to predictions from next-to-leading order perturbative QCD calculations, where the π 0 spectrum is best described using the CT18 parton distribution function and the NNFF1.0 or BDSS fragmentation function. Expectations from PYTHIA8 and EPOS LHC overestimate the spectrum for the π 0 and are not able to describe the shape and magnitude of the η spectrum. The charged-particle multiplicity dependent π 0 and η p T spectra show the expected change of the spectral shape, characterized by a flatter slope with increasing multiplicity. This is demonstrated across a broad transverse-momentum range and up to events with a charged-particle multiplicity exceeding five times the mean value in minimum bias collisions. The η/π 0 ratio depends on the charged-particle multiplicity for p T < 4 GeV/c. PYTHIA8 and EPOS LHC qualitatively explain this behavior with an increasing contribution from the feed-down of heavier particles to the π 0 spectrum.
Correlations among conserved quantum numbers, such as the net-electric charge, the net-baryon, and the net-strangeness in heavy-ion collisions, are crucial for exploring the QCD phase diagram. In this paper, these correlations are investigated using net-proton number (as a proxy for the net-baryon), net-kaon number (for the net-strangeness), and net-charged particle number in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector. The observed correlations deviate from the Poissonian baseline, with a more pronounced deviation at LHC energies than at RHIC. Theoretical calculations of the Thermal-FIST hadron resonance gas model, HIJING, and EPOS LHC event generators are compared with experimental results, where a significant impact of resonance decays is observed. Thermal-FIST calculations under the grand canonical and canonical ensembles highlight significant differences, underscoring the role of local charge conservation in explaining the data. Recent lattice QCD studies have demonstrated that the magnetic field generated by spectator protons in heavy-ion collisions affects susceptibility ratios, in particular those related to the net-electric charge and the net-baryon numbers. The experimental findings are in qualitative agreement with the expectations of lattice QCD.
We performed experimental and periodic density functional theory (DFT) IR spectroscopy to investigate the adsorption of acyclic olefins over both acidic and non-acidic zeolites. Two conjugated polyenes, 2,4-dimethyl-1,3-pentadiene (I) and 2,6-dimethyl-2,4,6-octatriene (II) were studied to probe organic intermediates that can form during methanol conversion, and that can lead to deactivating species known collectively as “coke.” We computed vibrational spectra using zeolite-adsorbed and gas-phase models for both neutral and protonated forms of I and II, and compared these DFT results to diffuse reflectance IR Fourier transform (DRIFT) spectra of zeolite-guest systems. Our experimental and computational results are precise enough to pinpoint that the gauche s-cis conformation of species I predominates during adsorption over de-aluminated zeolite beta. Computed zeolite-adsorbed spectra of the protonated species I and II best represent the DRIFT spectra obtained after the adsorption of the olefins on HMOR at 20 ?, with computed bands at 1543 and 1562 cm–1 for molecules I+ and II+, respectively, attributed to the allylic stretching mode, ?(C=C–C+). These computed band frequencies are within 6 cm–1 of experimental data and confirm that the interaction between neutral acyclic olefins and acidic zeolites leads to protonation of the olefin. Comparison of computed spectra of the protonated species in the gas phase to those in the zeolite indicates that the electrostatic interaction between alkenyl and alkadienyl cations and negative zeolite framework does not significantly impact the position of the allylic stretching bands. These results highlight that computed spectroscopy and thermodynamics coupled with experimental spectra can be used for elucidating complex mixtures in zeolites, and certain spectral features of adsorbed olefins can be accurately modeled by gas-phase calculations. ACKNOWLEDGMENTS BM and SMA were supported by the National Science Foundation under Award # CBET-1512442. Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support (or partial support) of this research (#589978-ND5, EDH and FCJ). MDB was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Materials Science and Engineering. CJM was supported by the DOE, Office of Science, BES, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated by Battelle for the U.S. DOE. Computing resources were generously provided through PNNL’s institutional computing (PIC).
Chemical security can be described as the practice of protecting chemicals from people. This editorial introduces the Special Issue on Chemical Security. In this article, we present a concise history of the use of chemicals as weapons and briefly describe consolidated global approaches needed to decrease the security risks from chemicals. We briefly introduce the contributions to this Special Issue from scientists and educators around the world on the topic of chemical security. Given recent high-profile global events that involved chemicals as weapons, improving chemical security awareness and competency is a critical need. We hope this Special Issue continues to generate conversation and collaboration on this important topic and enables educators to teach chemical security principles in their classrooms and laboratories.
Recent computational work evaluated the phase stability of UCo 2 and UNi 2 in the C14, C15, and C36 Laves phases and reported their computationally determined phonon density of states. To corroborate these computational findings, we report the experimentally determined phonon density of states for UCo 2 and UNi 2 using inelastic neutron scattering at the wide angular-range chopper spectrometer at the Spallation Neutron Source at Oak Ridge National Laboratory. We found excellent agreement between experimental and computational results for UNi 2 and noted that some differences were observed for UCo 2 . Furthermore, by comparing the phonon density of states of UCo 2 with that of other U-bearing Laves phases, we found that UCo 2 showed distinct vibrational properties. From the one-phonon density of states, we calculated the lattice contribution to the specific heat of UNi 2 and UCo 2 . Finally, we bound the electronic contribution to the specific heat in UNi 2 .
Blending polymers produces brittle materials due to macrophase separation and poor interfacial adhesion, which is exemplified by mixtures of polyolefins. This presents a formidable challenge for the mechanical recycling of mixed plastic waste. Here, we demonstrate that dynamic covalent crosslinking of immiscible polyolefin blends creates macrophase separated co-continuous architectures, yet they display excellent mechanical properties, which challenges the conventional wisdom regarding morphology-property relationships in polymer blend compatibilization. We find that the position and orientation of dynamic crosslinks and their influence on crystallinity are key to understanding the structure-morphology-property relationships. In particular, high-resolution microscopy imaging reveals alignment of crystallite planes with strong orientational preference, particularly at polymer-polymer interfaces, which contribute to material performance. We further demonstrate that changes in crosslinker density and valency allow the properties of binary and ternary polyolefin blends to be tuned in a modular fashion.
As electrochemistry continues to gain broader acceptance and use within the organic chemistry community, it is important that advanced undergraduate students are exposed to fundamental and practical knowledge of electrochemical applications for chemical synthesis. Herein, we describe the development of an undergraduate laboratory experience that introduces synthetic and analytical electrochemistry concepts to an advanced organic chemistry class. Experiments focus on the electrooxidative α-functionalization of carbamates, more generally known as the Shono oxidation, and include cyclic voltammetry analysis of two cyclic carbamates and a constant current bulk electrolysis reaction. Here, the exercise offers students an authentic experience in organic electrochemistry, lays a practical and theoretical foundation for future engagement with concepts in electrochemistry and redox chemistry, and strengthens fundamental organic chemistry skills.
Redox active oxides are ubiquitous in materials applications, including catalysis, photovoltaics, self-cleaning glasses, chemical sensors, and electronic components. Their utility derives from their unique ability to access multiple metal charge states within a finite energy window. However, this property also confounds our ability to study reducible oxides, because it leads to structural, compositional, and electronic complexities that elude simplistic models of materials structure and function. Oxygen vacancies play a critical role in shaping the functional properties of such oxides; most notably, they lead to mobile charge imbalances that impact surface processes at significant distances from the originating defect. Atomistic simulations are inherently equipped to illuminate these phenomena at a fundamental level; however, reducible oxides pose great challenges due to the high level of electron correlation needed to correctly describe them. Knowing how defects form, couple, propagate, agglomerate, or repel each other and influence the surface properties of reducible oxides is only now coming into the grasp of modern theory and simulation capabilities. This knowledge is also key to discovering and controlling emergent materials processes at nanometer scale and beyond. The manuscript was written with support of all three authors from U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Work by RR and VG was performed at Pacific Northwest National Laboratory (PNNL), which is a multi-program laboratory operated by Battelle for DOE under Contract DE AC05 76RL01830. AS was supported under Award DE-SC0007347.
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Bacterial membrane vesicles (MVs) mediate diverse microbial processes and are emerging as powerful biomedical tools, but MV population heterogeneity remains an open question. Here, we separate, enumerate, and characterize two MV populations from the soil bacterium Pseudomonas putida during growth with or without lignin-derived carbon, a major carbon source from plant cells in the rhizosphere. Small MVs (MV-S, diameter ~100 nm) were produced from all cultures, whereas large MVs (MV-L, diameter ~300 nm) were observed during the late stationary phase of lignin cultivations. MV-S contained selectively packaged proteins with diverse physiological functions, whereas the MV-L proteome was smaller and largely enriched in outer membrane proteins. Interestingly, enzymes known to mediate the catabolism of lignin-derived aromatic compounds were enriched in MV-S. Overall, this study highlights the need for careful consideration of MV populations in microbial systems.
This paper presents the measurement of the isolated prompt photon inclusive production cross section in pp and p–Pb collisions by the ALICE Collaboration at the LHC. The measurement is performed in p–Pb collisions at centre-of-mass energies per nucleon pair of $\sqrt{s_{NN}}$ = 5.02 Te and 8.16 TeV, as well as in pp collisions at $\sqrt{s}$ = 5.02 TeV and 8 TeV. The cross section is obtained at midrapidity (|γ| < 0.7) using a charged-track based isolation momentum p$^{iso,~ch}_{T}$ < 1.5 GeV/c in a cone with radius R = 0.4. The data for both collision systems are well reproduced by perturbative QCD (pQCD) calculations at next-to-leading order (NLO) using recent parton distribution functions for free (PDF) and bound (nPDF) nucleons. Furthermore, the nuclear modification factor R pA for both collision energies is consistent with unity for p T > 20 GeV/c. However, deviations from unity (R pA < 1) of up to 20% are observed for p T < 20 GeV/c with limited significance, indicating the possible presence of nuclear effects in the initial state of the collision.
A bstract We consider weakly interacting massive particle (WIMP) dark matter in a Parity solution to the strong CP problem. The WIMP phenomenology can be drastically affected by the presence of Parity partners of the WIMP and electroweak gauge bosons. We focus on a Parity extension of SU(2) L -doublet fermion dark matter, identify the viable parameter space, and derive the predictions of the theory. We find that the Parity symmetry breaking scale is bounded from above, with the bound given by 25–60 TeV, depending on whether or not dark matter and its Parity partner coannihilate with each other. The High-Luminosity Large Hadron Collider, future colliders, and direct and indirect detection experiments can probe the parameter space further, with correlated signal rates.
A neural network architecture is proposed to determine the number of solitons generated by random processes in optical wavelength-division multiplexed telecommunication systems with QPSK, 16-QAM, 64-QAM, and 1024-QAM modulation. The dependence of the prediction quality of a neural network with a special architecture on the number of soliton modes in the signal and the parameters of this signal is studied. (paper)
Quercus variabilis is a deciduous woody species with high ecological and economic value and is a major source of cork in East Asia. Cork from thick softwood sheets have higher commercial value than those from thin sheets. It is extremely difficult to genetically improve Q. variabilis to produce high quality softwood due to the lack of genomic information. Here, we present a high-quality chromosomal genome assembly for Q. variabilis with length of 791,89 Mb and 54,606 predicted genes. Comparative analysis of protein sequences of Q. variabilis with 11 other species revealed that specific and expanded gene families were significantly enriched in the "fatty acid biosynthesis" pathway in Q. variabilis, which may contribute to the formation of its unique cork. Additionally, based on weighted correlation network analysis of time-course (i.e., five important developmental ages) gene expression data in thick-cork versus thin-cork genotypes of Q. variabilis, we identified one co-expression gene module associated with the thick-cork trait. Within this co-expression gene module, 10 hub genes were associated with suberin biosynthesis. Furthermore, we identified a total of 198 suberin biosynthesis-related new candidate genes that were up-regulated in trees with a thick cork layer relative to those with a thin cork layer. Also, we found that some genes related to cell expansion and cell division were highly expressed in trees with a thick cork layer. Collectively, our results revealed that two metabolic pathways (i.e., suberin biosynthesis, fatty acid biosynthesis), along with other genes involved in cell expansion, cell division, and transcriptional regulation, were associated with the thick-cork trait in Q. variabilis, providing insights into the molecular basis of cork development and knowledge for informing genetic improvement of cork thickness in Q. variabilis and closely related species.
Delineating genetically distinct population segments of threatened species and quantifying population connectivity are important steps in developing effective conservation and management strategies aimed at preventing extinction. The gopher frog (Rana capito) is a xeric-adapted, pond-breeding species endemic to the Gulf and Atlantic coastal plains of the southeastern United States. This species has experienced extensive habitat loss and fragmentation in the formerly widespread longleaf pine-wiregrass savanna where it lives, resulting in individual abundance declines and population extinctions throughout its range. We used individual-based clustering methods along with Bayesian inference of historical migration based on almost 1500 multilocus microsatellite genotypes to examine genetic structure in this taxon. Clustering analyses identified panhandle and peninsular populations in Florida as distinct genetic clusters separated by the Aucilla River, consistent with the division between the Coastal Plain and peninsular mitochondrial lineages, respectively. Analysis of historical migration indicated an east–west population divergence event followed by immigration to the east. Together, our results indicate that the genetically distinct Coastal Plain and peninsular Florida lineages should be considered separately for conservation and management purposes.
Protein turnover is critical for proteostasis, but turnover quantification is challenging, and even in well-studied E. coli, proteome-wide measurements remain scarce. Here, we quantify the turnover rates of ~3200 E. coli proteins under 13 conditions by combining heavy isotope labeling with complement reporter ion quantification and find that cytoplasmic proteins are recycled when nitrogen is limited. We use knockout experiments to assign substrates to the known cytoplasmic ATP-dependent proteases. Surprisingly, none of these proteases are responsible for the observed cytoplasmic protein degradation in nitrogen limitation, suggesting that a major proteolysis pathway in E. coli remains to be discovered. Lastly, we show that protein degradation rates are generally independent of cell division rates. Thus, we present broadly applicable technology for protein turnover measurements and provide a rich resource for protein half-lives and protease substrates in E. coli, complementary to genomics data, that will allow researchers to study the control of proteostasis.
Extending across multiple length scales, dynamic chromatin structure is linked to transcription through the regulation of genome organization. However, no individual technique can fully elucidate this structure and its relation to molecular function at all length and time scales at both a single-cell level and a population level. Here, we present a multitechnique nanoscale chromatin imaging and analysis (nano-ChIA) platform that consolidates electron tomography of the primary chromatin fiber, optical super-resolution imaging of transcription processes, and label-free nano-sensing of chromatin packing and its dynamics in live cells. Using nano-ChIA, we observed that chromatin is localized into spatially separable packing domains, with an average diameter of around 200 nanometers, sub-megabase genomic size, and an internal fractal structure. The chromatin packing behavior of these domains exhibits a complex bidirectional relationship with active gene transcription. Furthermore, we found that properties of PDs are correlated among progenitor and progeny cells across cell division.