651 research outputs found
Structural features of high-local-density water molecules: Insights from structure indicators based on the translational order between the first two molecular shells
The two-liquids scenario for liquid water assumes the existence of two competing preferential local molecular structural states characterized by either low or high local density. While the former is expected to present good local order thus involving privileged structures, the latter is usually regarded as conforming a high-entropy unstructured state. A main difference in the local arrangement of such "classes" of water molecules can be inferred from the degree of translational order between the first and second molecular shells. This is so, since the low-local-density molecules present a clear gap between the first two shells while in the case of the high-local-density ones, one or more molecules from the second shell have collapsed toward the first one, thus populating the intershell region. Some structural indicators, like the widely employed local structure index and the recently introduced ζ index, have been devised precisely on the basis of this observation, being successful in detecting well-structured low-local-density molecules. However, the nature of the high-local-density state has been mainly disregarded over the years. In this work we employ molecular dynamics simulations for two water models (the extended simple point charge model and the five-site model) at the liquid and supercooled regimes combined with the inherent dynamics approach (energy minimizations of the instantaneous configurations) in order to both rationalize the detailed structural and topological information that these indicators provide and to advance in our understanding of the high-density state.Fil: Montes de Oca, Joan Manuel. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; ArgentinaFil: Accordino, SebastiĂĄn R.. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; ArgentinaFil: Verde, Alejandro RaĂșl. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; ArgentinaFil: AlarcĂłn, Laureano M.. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; ArgentinaFil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; Argentin
Comparing the performance of two structural indicators for different water models while seeking for connections between structure and dynamics in the glassy regime
In this work, we compare the performance of two structural indicators based on the degree of translational order up to the second coordination shell in three water models: SPC/E, TIP4P/2005, and TIP5P. Beyond directly contrasting their distributions for different temperatures to evidence their usefulness in estimating the fraction of structured and unstructured molecules and, when possible, their classification capability, we also correlate them with an indirect measure of structural constraint: the dynamic propensity. Furthermore, this procedure enables us to show the existence of evident correlations between structural and dynamical information. More specifically, we find that locally structured molecules display a preference for low dynamic propensity values and, more conspicuously, that locally unstructured molecules are extremely subject to high dynamic propensity. This result is particularly relevant for the supercooled regime where the establishment of firm links between the structure and dynamics has remained rather elusive since the occurrence of dynamics that vary in orders of magnitude upon supercooling usually contrast with barely noticeable overall structural changes.Fil: Verde, Alejandro RaĂșl. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; ArgentinaFil: Montes de Oca, Joan Manuel. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; ArgentinaFil: Accordino, SebastiĂĄn R.. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; ArgentinaFil: AlarcĂłn, Laureano M.. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; ArgentinaFil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - BahĂa Blanca. Instituto de QuĂmica del Sur. Universidad Nacional del Sur. Departamento de QuĂmica. Instituto de QuĂmica del Sur; Argentin
Dark matter in Inert Doublet Model with one scalar singlet and gauge symmetry
We study Dark Matter (DM) abundance in the framework of the extension of the
Standard Model (SM) with an additional gauge symmetry. One complex
singlet is included to break the gauge symmetry, meanwhile one of the
doublets is considered inert to introduce a DM candidate. The stability of the
DM candidate is analyzed with a continuous gauge symmetry as well as
discrete symmetry. We find allowed regions for the free model parameters
which are in agreement with the most up-to-date experimental results reported
by CMS and ATLAS collaborations, the upper limit on WIMP-nucleon cross section
imposed by XENON1T collaboration and the upper limit on the production
cross-section of a gauge boson times the branching ratio of the
boson decaying into . We also obtain allowed regions
for the DM candidate mass from the relic density reported by the PLANCK
collaboration including light, intermediate and heavy masses; depending mainly
on two parameters of the scalar potential, and
. We find that trough
production, it may only be possible for a
future hadron-hadron Circular Collider (FCC-hh) to be able to detect a DM
candidate within the range of masses 10-60 GeV.Comment: Accepted version to be published in EPJC, typos corrected, cites
adde
Investigating the trade-off between the effectiveness and efficiency of process modeling
Despite recent efforts to improve the quality of process models, we still observe a significant dissimilarity in quality between models. This paper focuses on the syntactic condition of process models, and how it is achieved. To this end, a dataset of 121 modeling sessions was investigated. By going through each of these sessions step by step, a separate ârevisionâ phase was identified for 81 of them. Next, by cutting the modeling process off at the start of the revision phase, a partial process model was exported for these modeling sessions. Finally, each partial model was compared with its corresponding final model, in terms of time, effort, and the number of syntactic errors made or solved, in search for a possible trade-off between the effectiveness and efficiency of process modeling. Based on the findings, we give a provisional explanation for the difference in syntactic quality of process models
Dark Matter and Higgs Sector
The inert doublet model is an extension of the Standard Model of Elementary
Particles that is defined by the only addition of a second Higgs doublet
without couplings to quarks or leptons. This minimal framework has been studied
for many reasons. In particular, it has been suggested that the new degrees of
freedom contained in this doublet can account for the Dark Matter of the
Universe.Comment: 6 pages, 3 figures,To appear in the Proceedings of the sixth
International Workshop on the Dark Side of the Universe (DSU2010) Leon,
Guanajuato, Mexico 1-6 June 201
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