Miracle-dz/UniFAR-FTUs huggingface dataset:
Ab initio calculation of ionization potential and electron affinity of six common explosive compounds

Christian D Grant Physical and Life Sciences Chemical Sciences Division Lawrence Livermore National Laboratory, 7000 East Ave, Livermore, CA 94550, USA Email grant29@llnl.gov Abstract: The vertical and adiabatic ionization potential (IP V and IP A ) and vertical electron affinity (EA V ) for six explosives, hexogen (RDX), octogen (HMX), triacetone triperoxide (TATP), hexamethylene triperoxide diamine (HMTD), 2,4,6-trinitrotoluene (TNT), and pentaerythritol tetranitrate (PETN), have been studied using ab initio computational methods. The IP V was calculated using MP2, CBS-QB3, and Koopmans’ theory, while the IP A was calculated with B3LYP, CAM-B3LYP, ωB97XD, B2PLYP, and MP2 using the ∆E method for the ground state B3LYP optimized geometries. IP A s of RDX and TNT were also calculated using CBS-QB3 with relaxed geometries of the ions. Of the methods tested, B3LYP and B2PLYPD provided superior and more consistent results for calculating the IP compared to CBS-QB3 level IP A calculations and experimental data (where available). CBS-QB3 was used as a benchmark for calculating the EA V as experimental data has not been reported. For calculations of the EA V , B3LYP performed the worst while MP2 and B2PLYPD predicted values closest to those made by CBS-QB3. Basis set effects were evaluated using 6-31+G(d,p), 6-311+G(d,p), and 6-311+G(3df,2p) for both IP and EA. 6-31+G(d,p) gave satisfactory results for calculating IP while 6-311+G(3df,2p) had improved results for calculating the EA. The four nitro-containing compounds have exothermic reduction potentials while the peroxides are endothermic. In addition, it was determined that RDX, HMX, TATP, and HMTD had unstable geometries in their reduced forms. The results should be useful in developing detection and screening methods including ionization methods for mass spectroscopy and fluorescence quenching methods of detection.
Testing the effectiveness of the oath script in reducing the hypothetical bias in the Contingent Valuation Method

Th e objective of the study is to investigate the eff ect of the oath script (HO) in an hypothetical Contingent Valuation survey in a Mediterranean country (e.g. Italy). Hence, there were conducted the CE surveys with three treatments: (1) CV without a cognitive task, (2) CV with a CT script, and (3) CV with a HO. Th e fi ndings showed that the eff ectiveness of the HO script depends on the participants’ socio-demographic characteristics. For instance, it was found that the HO script could help to reduce the hypothetical bias for people who possess a high educational level in contrast with those people with low education and low income. Hence, the fi ndings suggest that the oath script not only does not a guarantee the reduction of the hypothetical bias, but it also does not explain the mixed results found in the previous studies.
The effects of behavioural supply chain relationship antecedents on integration and performance

Purpose This study aims to examine the effects of behavioural antecedents of collaboration in supply chain relationships on supply chain integration and performance by developing and empirically validating a model linking these constructs. Design/methodology/approach A conceptual model was developed based on the relational exchange theory, social exchange theory and resource-based view. An international survey with supply chain/logistics managers from manufacturing focal firms based in Europe, USA and Asia was conducted; they provided input on upstream and downstream relationships based on their actual interaction and experience with supply chain partners. The collected data, which reflect supply chain managers’ perceptions on the above described phenomena, were analysed using the partial least squares method. Findings Mutuality, reciprocity, trust and commitment are instrumental for the formation of supply chain relationships characterised by higher information integration. In turn, information integration has much stronger impact on the coordination of operational decisions related to production and demand planning than on decisions related to actual production processes, but, interestingly, the latter affects supply chain performance much more than the former. Research limitations/implications The research could benefit from a longitudinal rather than a cross-sectional approach, incorporating multiple respondents such as representatives of supply chain partners and senior management of the focal firm, to capture potentially varying opinions on the supply chain phenomena under examination. Practical implications The results can assist supply chain decision-makers in understanding the importance of behavioural closeness between supply chain partners for the development of collaborative supply chain relationships that lead to higher integration and superior performance. Insight is provided on linkages between examined dimensions of supply chain integration. A process view of intermediate steps needed to translate collaborative relationships into higher supply chain integration and performance across the supply chain is offered. Originality/value The development and testing of an integrated model examining linkages between supply chain relationship antecedents, integration and performance is an original contribution. By proposing and confirming a sequential order of the influence of behavioural antecedents, integration dimensions and their impact on supply chain performance, the paper sets foundations of a roadmap for achieving higher supply chain performance from collaborative supply chain relationships. Finally, the paper contributes to the limited theoretical justification on the development of knowledge for assisting decision-making in SCM/logistics and its integration into models, processes and tasks.
The Food of Plankton Organisms

Following the researches on the food of young fishes, it was thought advisable to investigate the food of the planktonic invertebrates. Whenever possible, therefore, the food of the larger animals brought in by the tow-nets was noted, and also that of many of the smaller creatures down to some of the unicellular organisms, such as the tintinnids and those members of the Peridiniales which are holozoic. With the larger animals it was hoped to find which of them actually ate the young fishes, and by investigating their food in general ascertain how much they were actually competitors with the fishes. The present work is offered as a preliminary, and it is hoped to continue it, following it up especially with more experimental work on the living animals. The tow-nettings were examined fresh and the food noted. Sometimes a few hours elapsed between the taking of the sample and the examination, so that some of the catch was moribund in the jar. There is always the objection that the food might have been taken in the jar whilst the plankton was being brought in, and it is a matter of general observation that many medusæ and various pelagic animals will devour young fishes and almost anything living when crowded up with them in the hauls. In many of the organisms examined, however, the nature of the food was so consistent in various hauls and from various localities that it seems almost impossible to believe that it is merely accidental, and it is probable that what food one usually finds inside any planktonic animal is natural to it.
Evaluation of the Chemical Composition of Cameroonian Yam Germplasm

Abstract The chemical composition of 98 culivars belonging to eight yam species extensively grown and consumed in Cameroon was evaluated. Due to the fact that statistical anaylsis showed no significant differences between the means obtained for the variables estimated for Dioscorea cayenensis and D. rotundata cultivars, these two yam species have been treated in this study as a single species termed D. cayensis/rotundata complex. On the basis of dry matter content, the yam species could be divided into three groups, low (23-25 g 100g −1 , D. alata , D. dumetorum , and D. schimperiana ), intermediate (28-30 g 100g −1 , D. esculenta and D. bulbifera ), and high (32-37 g 100g −1 , D. cayensis/rotundata complex and D. liebrechtsiana ). There was a great variability in protein levels among the yam species, which makes possible the selection of protein-rich cultivars. Mean fat levels were very low (0.1-0.9 g 100 g −1 ). Starch contents ranged from mean value of 70.4 to 72.9 g 100g −1 , except for D. cayenensis/rotundata complex and D. Liebrechtsiana , which had levels higher than 80 g 100 g −1 . D. dumetorum tubers had the highest levels of plant cell wall carbohydrates and almost all the minerals analyzed. Mulitvariate analysis has shown that some of the variables estimated and chosen in a stepwise manner could be used with a low probability error to differentiate among the cultivars within a yam species.
Effects of variations in belt geometry, double pretensioning and adaptive load limiting on advanced chest measurements of THOR and Hybrid III

The sensitivity of thorax deflection of the THOR and Hybrid III was evaluated in sled tests. THOR was equipped with 3D‐IR Traccs and strain gauges on the ribs, the Hybrid III with multi‐point deflection measurement. The sensitivity regarding changes of restraint parameter like D‐ring position, pretensioning and belt load limiting was investigated. As an outcome, the regions with maximum deflection are similar for both dummies under same loading conditions. Reduced mid sternum deflection of the Hybrid III with a belt path close to the neck is measured. In contrast, the maximum deflection difference of the Hybrid III is higher compared to lower belt routings. The THOR thorax shows higher differences in deformation by variation of the belt path. Double pretensioning reduces the deflection of both dummies being higher for THOR. An increased reduction is found in the lower chest area with Hybrid III. THOR shows the highest differences in the upper area. Finally, a step down of belt force leads to a comparable relaxation of both dummies. In conclusion, the updated THOR is more sensitive to changes in restraint parameters compared to Hybrid III showing potential for capturing a more detailed thorax response in order to develop injury criteria.
Dark Energy Survey Year 1 Results: A Precise H0 Estimate from DES Y1, BAO, and D/H Data

We combine Dark Energy Survey Year 1 clustering and weak lensing data with baryon acoustic oscillations and Big Bang nucleosynthesis experiments to constrain the Hubble constant. Assuming a flat Lambda CDM model with minimal neutrino mass (Sigma m(v), = 0.06 eV), we find H-0 = 67.4(-1.2)(+1.1) km s(-1) Mpc(-1) (68 per cent CL). This result is completely independent of Hubble constant measurements based on the distance ladder, cosmic microwave background anisotropies (both temperature and polarization), and strong lensing constraints. There are now five data sets that: (a) have no shared observational systematics;and (b) each constrains the Hubble constant with fractional uncertainty at the few-per cent level. We compare these five independent estimates, and find that, as a set, the differences between them are significant at the 2.5 sigma level (chi(2)/dof = 24/11, probability to exceed = 1.1 per cent). Having set the threshold for consistency at 30 sigma we combine all five data sets to arrive at H-0 = 69.3(-0.6)(+0.4) km s(-1) Mpc(-1).
Mesoscopic model for soft flowing systems with tunable viscosity ratio

We propose a mesoscopic model of binary fluid mixtures with tunable viscosity ratio based on the two-range pseudo-potential lattice Boltzmann method, for the simulation of soft flowing systems. In addition to the short range repulsive interaction between species in the classical single-range model, a competing mechanism between the short range attractive and mid-range repulsive interactions is imposed within each species. Besides extending the range of attainable surface tension as compared with the single-range model, the proposed scheme is also shown to achieve a positive disjoining pressure, independently of the viscosity ratio. The latter property is crucial for many microfluidic applications involving a collection of disperse droplets with a different viscosity from the continuum phase. As a preliminary application, the relative effective viscosity of a pressure-driven emulsion in a planar channel is computed.
Towards the pair spectroscopy of the Hoyle state in 12C

The triple–alpha process leading to the formation of stable carbon in the Universe is one of the most important nuclear astrophysical processes. The radiative width of the so–called Hoyle state, involving the 7.654 MeV E0 and the 3.2148 MeV E2 transitions, is known with 10–12% accuracy. A novel, more direct approach to determining the width is proposed here, based on the measurement of the E0 and the E2 internal pair conversion intensities. We report on the development of a new magnetic pair spectrometer with high sensitivity for electron–positron pairs and with excellent energy resolution.
The dynamics of cyber conflict between rival antagonists, 2001–11

Much discussion of the concept of cyberwar, cyber conflict, and the changing dynamic of future security interactions is founded upon the study of what could be, conjured through spectacular flights of the imagination. The goal of this research article is to exhaustively collect information on cyber interactions between rival states in the last decade so that we can delineate the patterns of cyber conflict as reflected by evidence at the international level. The field of cyber security needs a clear return to social science in order to be able to definitively engage the cyber debate with facts, figures, and theory. To that end we provide a dataset of cyber incidents and cyber disputes that spans from 2001 to 2011. Our data include 110 cyber incidents and 45 cyber disputes. Further, we test our theory of cyber conflict which argues that restraint and regionalism should be expected, counter-intuitive to conventional wisdom. We find here that the actual magnitude and pace of cyber disputes among rivals does not match with popular perception; 20 of 126 active rivals engaged in cyber conflict. The interactions that are uncovered are limited in terms of magnitude and frequency suggesting cyber restraint. Further, most of the cyber disputes that are uncovered are regional in tone, defying the unbounded nature of cyberpower. The coming era of cyber conflict may continue to exhibit these patterns despite fears mentioned in the discourse by the media and cyber security professionals.
Modelling flows in collapsible tubes

This chapter summarizes some recent modeling work of flows in flexible or collapsible vessels, with particular focus on a prototype problem concerning self-excited oscillations in the Starling Resistor. Although self-excited oscillations in collapsible tube flows have been extensively studied, our understanding of their origins and mechanisms is still far from complete. The paper starts briefly with the background to the problem, and introduces some mathematical and numerical approaches based on one-dimensional, two-dimensional, and three-dimensional models. The summary is not intended to be exhaustive but is designed to offer a flavor of the research in this area, and is inevitably focused on the work familiar to this author.
Impact of Malnutrition on Long-Term Mortality in Elderly Patients with Acute Myocardial Infarction

Background: Malnutrition is a frequent condition in the elderly, and is associated with prolonged hospitalization and increased mortality. However, the impacts of malnutrition among elderly patients with acute myocardial infarction have not been clarified yet. Methods and Results: We enrolled 174 patients aged 65 years and over, admitted with the diagnosis of acute myocardial infarction (AMI), who underwent evaluation of nutritional status by Mini Nutritional Assessment (MNA) and evaluation of mortality risk by GRACE Score 2.0. All-cause mortality was the outcome considered for this study. Over a mean follow-up of 24.5 ± 18.2 months, 43 deaths have been registered (24.3%). Non-survivors were more likely to be older, with worse glomerular filtration rate, lower systolic blood pressure, lower albumin and MNA score, higher prevalence of Killip classification III-IV grade, and higher Troponin I levels. Multivariate Cox proportional analysis revealed that GRACE Score and MNA showed a significant and independent impact on mortality, (HR = 1.76, 95%, CI = 1.34–2.32, and HR = 0.56, 95% CI = 0.42–0.73, respectively). Moreover, the clinical decision curve revealed a higher clinical net benefit when the MNA was included, compared to the partial models without MNA. Conclusion: Nutritional status is an independent predictor of long-term mortality among elderly patients with AMI. MNA score in elderly patients with AMI may help prognostic stratification and identification of patients with, or at risk of, malnutrition in order to apply interventions to improve nutritional status, and maybe survival in this population.
Milk Price Cycles in the U.S. Dairy Supply Chain and Their Management Implications

ABSTRACT We develop a structural time‐series model based on state‐space methods and including feed costs as an exogenous regressor to assess the nature of cyclical behavior of the quarterly U.S. all‐milk price during 1996 to 2014. Although deterministic trend and seasonal price movements are present, a stochastic large‐amplitude cycle with a period of 3.3 years is the predominant source of variation in the U.S. all‐milk price during the period analyzed. These cycles are consistent with the hypothesis that supply chain managers make decisions based on bounded rationality, with limited supply chain coordination. The presence of price cycles in the U.S. dairy industry has management implications for dairy farmers, dairy processors, exporters, and food retailers. Forecasting and analytical models of U.S. farm milk prices should be designed to account for cyclical farm milk price behavior.
International trade and net investment: theory and evidence

The theory of welfare accounting shows that comprehensive measures of net investment can be used to test whether an economy is following unsustainable paths of consumption. However, the notion of net investment used in most applied studies rules out technological progress and terms-of-trade gains from international trade. This paper considers an augmented expression of net investment derived from a dynamic growth model featuring international trade in different types of resource inputs, exogenous productivity growth in final sectors, and cost-reducing progress in resource extraction. Calculating augmented net investment for the world’s top twenty oil producers, we show that the difference with standard non-augmented measures can be large and may even revert some established conclusions regarding sustainability: prospects are more favorable than previously thought in oil-exporting countries endowed with large reserves like Angola, Azerbaijan, Kuwait, Saudi Arabia and Venezuela. In oil-importing economies, future consumption possibilities are limited by the lack of expected rental incomes from future resource exports.
Multimodal K-12 Assessment Frameworks and the Interactive Audience: An Exploratory Analysis of Existing Frameworks

Multimodal writing often occurs through membership in an online, participatory culture; thus, the audience for student writers potentially can shift from imagined readers to actual, accessible readers and responders. In this article, we thoroughly review the idea of audience and then report results from an exploratory review of K-12 assessment frameworks and analyze how key frameworks address the need for consideration of an interactive audience. We found that multimodal composition is being defined consistently across all frameworks as composition that includes multiple ways of communicating, but the majority of multimodal composition examples were texts that were non-interactive composition types (as far as online and participatory interaction with the actual audience is concerned) even though many authors acknowledged the emergence of interactive online composition types that afford the writer the ability to communicate and collaborate with an audience.
Coalitions in theory and reality: a review of pertinent variables and processes

Coalitions and alliances are ubiquitous in humans and many other mammals, being part of the fabric of complex social systems. Field biologists and ethologists have accumulated a vast amount of data on coalition and alliance formation, while theoretical biologists have developed modelling approaches. With the accumulation of empirical data and sophisticated theory, we are now potentially able to answer a host of questions about how coalitions emerge and are maintained in a population over time, and how the psychology of this type of cooperation evolved. Progress can only be achieved, however, by effectively bridging the communication gap that currently exists between empiricists and theoreticians. In this paper, we aim to do so by asking three questions: (1) What are the primary questions addressed by theoreticians interested in coalition formation, and what are the main building blocks of their models? (2) Do empirical observations support the assumptions of current models, and if not, how can we improve this situation? (3) Has theoretical work led to a better understanding of coalition formation, and what are the most profitable lines of inquiry for the future? Our overarching goal is to promote the integration of theoretical and field biology by motivating empirical scientists to collect data on aspects of coalition formation that are currently poorly quantified and to encourage theoreticians to develop a comprehensive theory of coalition formation that is testable under real-world conditions.
Neural separation of observed and unobserved distributions

Separating mixed distributions is a long standing challenge for machine learning and signal processing. Most current methods either rely on making strong assumptions on the source distributions or rely on having training samples of each source in the mixture. In this work, we introduce a new method---Neural Egg Separation---to tackle the scenario of extracting a signal from an unobserved distribution additively mixed with a signal from an observed distribution. Our method iteratively learns to separate the known distribution from progressively finer estimates of the unknown distribution. In some settings, Neural Egg Separation is initialization sensitive, we therefore introduce Latent Mixture Masking which ensures a good initialization. Extensive experiments on audio and image separation tasks show that our method outperforms current methods that use the same level of supervision, and often achieves similar performance to full supervision.
The p‐version of the finite element method for domains with corners and for infinite domains

A special approach to deal with elliptic problems with singularities is introduced. It is shown that this approach, to be called an auxiliary mapping technique, in the framework of the p-version of the finite element method yields an exponential rate of convergence. It is also shown that this technique can deal with elliptic problems on unbounded domains in R2 as well. (AMS(MOS) subject classifications: Primary, 65N30, 65N15. )