The construction of a reliable potential for GeO2 from first-principles

The construction of a reliable potential for GeO2, from first-principles, is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all the studied properties (structural, dynamical and vibrational) to a high degree of precision with a single set of parameters. In particular, the infrared spectrum was obtained with the expression proposed for the dielectric function of polarizable ionic solutions by Weis et al. [J.M. Caillol, D. Levesque and J.J. Weis, J. Chem. Phys. 91, 5544 (1989)]. The agreement with the experimental spectrum is very good, with three main bands that are associated to tetrahedral modes of the GeO2 network. Finally, we give a comparison with a simpler pair-additive potential.Comment: 9 pages, 8 figure

Intermediate range chemical ordering of cations in simple molten alkali halides

The presence of first sharp diffraction peaks in the partial structure factors is investigated in computer simulations of molten mixtures of alkali halides. An intermediate range ordering appears for the Li+ ions only, which is associated with clustering of this species and is not reflected in the arrangement of other ions. This ordering is surprising in view of the simplicity of the interionic interactions in alkali halides. The clustering reflects an incomplete mixing of the various species on a local length scale, which can be demonstrated by studying the complementary sub-space of cations in the corresponding pure alkali halides by means of a void analysis.Comment: 5 pages, 5 figure

Models of electrolyte solutions from molecular descriptions: The example of NaCl solutions

We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit solvent representation. Effective potentials between ions in solution are calculated to perform perturbation theory calculations, in order to derive the best possible description in terms of charged hard spheres. Applying this method to NaCl solutions yields excellent agreement with the all-atom model, provided ion association is taken into account.Comment: 4 pages, 5 figure

The new 14C chronology for the Palaeolithic site of La Ferrassie, France: the disappearance of Neanderthals and the arrival of Homo sapiens in France

The grand abri at La Ferrassie (France) has been a key site for Palaeolithic research since the early part of the 20th century. It became the eponymous site for one variant of Middle Palaeolithic stone tools, and its sequence was used to define stages of the Aurignacian, an early phase of the Upper Palaeolithic. Several Neanderthal remains, including two relatively intact skeletons, make it one of the most important sites for the study of Neanderthal morphology and one of the more important data sets when discussing the Neanderthal treatment of the dead. However, the site has remained essentially undated. Our goal here is to provide a robust chronological framework of the La Ferrassie sequence to be used for broad regional models about human behaviour during the late Middle to Upper Palaeolithic periods. To achieve this goal, we used a combination of modern excavation methods, extensive geoarchaeological analyses, and radiocarbon dating. If we accept that Neanderthals were responsible for the Châtelperronian, then our results suggest an overlap of ca. 1600 years with the newly arrived Homo sapiens found elsewhere in France.info:eu-repo/semantics/publishedVersio

Reconstructing Late Pleistocene paleoclimate at the scale of human behavior: an example from the Neandertal occupation of La Ferrassie (France)

Exploring the role of changing climates in human evolution is currently impeded by a scarcity of climatic information at the same temporal scale as the human behaviors documented in archaeological sites. This is mainly caused by high uncertainties in the chronometric dates used to correlate long-term climatic records with archaeological deposits. One solution is to generate climatic data directly from archaeological materials representing human behavior. Here we use oxygen isotope measurements of Bos/Bison tooth enamel to reconstruct summer and winter temperatures in the Late Pleistocene when Neandertals were using the site of La Ferrassie. Our results indicate that, despite the generally cold conditions of the broader period and despite direct evidence for cold features in certain sediments at the site, Neandertals used the site predominantly when climatic conditions were mild, similar to conditions in modern day France. We suggest that due to millennial scale climate variability, the periods of human activity and their climatic characteristics may not be representative of average conditions inferred from chronological correlations with long-term climatic records. These results highlight the importance of using direct routes, such as the high-resolution archives in tooth enamel from anthropogenically accumulated faunal assemblages, to establish climatic conditions at a human scale.Projekt DEALinfo:eu-repo/semantics/publishedVersio

The new 14C chronology for the Palaeolithic site of La Ferrassie, France: the disappearance of Neanderthals and the arrival of Homo sapiens in France

The grand abri at La Ferrassie (France) has been a key site for Palaeolithic research since the early part of the 20th century. It became the eponymous site for one variant of Middle Palaeolithic stone tools, and its sequence was used to define stages of the Aurignacian, an early phase of the Upper Palaeolithic. Several Neanderthal remains, including two relatively intact skeletons, make it one of the most important sites for the study of Neanderthal morphology and one of the more important data sets when discussing the Neanderthal treatment of the dead. However, the site has remained essentially undated. Our goal here is to provide a robust chronological framework of the La Ferrassie sequence to be used for broad regional models about human behaviour during the late Middle to Upper Palaeolithic periods. To achieve this goal, we used a combination of modern excavation methods, extensive geoarchaeological analyses, and radiocarbon dating. If we accept that Neanderthals were responsible for the Châtelperronian, then our results suggest an overlap of ca. 1600 years with the newly arrived Homo sapiens found elsewhere in France

Late Pleistocene prey mobility in southwestern France and its implications for reconstructing Neandertal ranging behaviors

We thank Sarah Barakat for consultation. We also thank Jenni Henecke, Jen Everhart, Carol Lee, Charisse Carver, and Hope Williams for assistance with 87Sr/86Sr sample preparation. Access to the Metal Geochemistry Center at Yale University was kindly granted by Noah Planavsky, and Dan Asael assisted with 87Sr/86Sr measurement there. Jiuyuan Wang provided important advice on 87Sr/86Sr data correction, and Alice Knaf shared insights into sample elution. We would also like to thank Curtis Marean, Kim Hill, David Strait, Caley Orr, and Ben Schoville for advice and comments on the manuscript. Two anonymous reviewers provided helpful comments that improved the quality of the manuscript. Finally, we thank the late Harold Dibble for access to the Roc de Marsal collections. CRediT authorship contribution statement Jamie Hodgkins: Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Writing – original draft, Writing – review & editing. Alex Bertacchi: Formal analysis, Methodology, Visualization, Writing – review & editing. Kelly J. Knudson: Conceptualization, Methodology, Writing – review & editing. Troy Rasbury: Conceptualization, Methodology, Writing – review & editing. Julia I. Giblin: Methodology, Resources. Gwyneth Gordon: Conceptualization, Methodology, Writing – review & editing. Ariel Anbar: Resources. Alain Turq: Resources. Dennis Sandgathe: Resources, Writing – review & editing. Hannah M. Keller: Visualization, Writing – review & editing. Kate Britton: Conceptualization, Methodology, Writing – review & editing. Shannon P. McPherron: Conceptualization, Methodology, Writing – review & editing.Peer reviewe

Multifunctional tribometer development and performance study of CuCrZr-316L material pair for ITER application

Radio-Frequency (RF) contacts are key components on the International Thermonuclear Experimental Reactor (ITER) Ion Cyclotron Resonance Heating (ICRH) antenna, and these components are facing big challenges such as 2 kA operation current load and intensive sliding under up to 250 °C in high vacuum. Stainless steel (SS) 316L and CuCrZr are most likely to be applied as base materials for the conductor and the RF contacts louvers. To evaluate the performance of the selected materials, their electrical and tribological behaviors have to be studied. A multifunctional tribometer which can mimic the ITER ICRH RF contacts' relevant working conditions was designed and built in CEA. The contact resistance (Rc) and coefficient of friction (CoF) of CuCrZr-316L pair were researched on this tribometer

Identifying the unidentified fauna enhances insights into hominin subsistence strategies during the Middle to Upper Palaeolithic transition

Understanding Palaeolithic hominin subsistence strategies requires the comprehensive taxonomic identification of faunal remains. The high fragmentation of Late Pleistocene faunal assemblages often prevents proper taxonomic identification based on bone morphology. It has been assumed that the morphologically unidentifiable component of the faunal assemblage would reflect the taxonomic abundances of the morphologically identified portion. In this study, we analyse three faunal datasets covering the Middle to Upper Palaeolithic transition (MUPT) at Bacho Kiro Cave (Bulgaria) and Les Cottés and La Ferrassie (France) with the application of collagen type I peptide mass fingerprinting (ZooMS). Our results emphasise that the fragmented component of Palaeolithic bone assemblages can differ significantly from the morphologically identifiable component. We obtain contrasting identification rates between taxa resulting in an overrepresentation of morphologically identified reindeer (Rangifer tarandus) and an underrepresentation of aurochs/bison (Bos/Bison) and horse/European ass (Equus) at Les Cottés and La Ferrassie. Together with an increase in the relative diversity of the faunal composition, these results have implications for the interpretation of subsistence strategies during a period of possible interaction between Neanderthals and Homo sapiens in Europe. Furthermore, shifts in faunal community composition and in carnivore activity suggest a change in the interaction between humans and carnivores across the MUPT and indicate a possible difference in site use between Neanderthals and Homo sapiens. The combined use of traditional and biomolecular methods allows (zoo)archaeologists to tackle some of the methodological limits commonly faced during the morphological assessment of Palaeolithic bone assemblages