2,175 research outputs found
Cross-over mechanism of the melting transition in monolayers of alkanes adsorbed on graphite and the universality of energy scaling
http://arxiv.org/ftp/arxiv/papers/0902/0902.4422.pdfThe interplay between the torsional potential energy and the scaling of the 1-4 van der Waals and Coulomb interactions determines the stiffness of flexible molecules. In molecular simulations often ad-hoc values for the scaling factor (SF) are adopted without adequate justification. In this letter we demonstrate for the first time that the precise value of the SF has direct consequences on the critical properties and mechanisms of systems undergoing a phase transition. By analyzing the melting of n-alkanes (hexane C6, dodecane C12, tetracosane C24) on graphite, we show that the SF is not a universal feature, that it monotonically decreases with the molecular length, and that it drives a cross-over between two distinct mechanisms for melting in such systems.Acknowledgment is made to the donors of The American Chemical Society Petroleum Research
Fund (PRF43277-B5) for the support of this research. This material is based upon work
supported in part by the Department of Energy under award number DE-FG02-07ER46411.
Computational resources were provided by the University of Missouri Bioinformatics Consortium
Melting of hexane monolayers adsorbed on graphite: the role of domains and defect formation
http://arxiv.org/ftp/arxiv/papers/0903/0903.1065.pdfWe present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic model of the system: (i) fully atomistic representation of hexane; (ii) explicit site-by-site interaction with carbon atoms in graphite; (iii) CHARMM force field with carefully chosen adjustable parameters of non-bonded interaction; (iv) numerous 100 ns runs, requiring a total computation time of ca. 10 CPU-years. This has allowed us to determine correctly the mechanism of the transition: molecular reorientation within lamellae without perturbation of the overall adsorbed film structure. We observe that the melted phase has a dynamically reorienting domain-type structure whose orientations reflect that of graphite.This material is based upon work supported in part by the Department of Energy under Award Number DE-FG02-07ER46411. Acknowledgment is made to the Donors of The American Chemical Society Petroleum Research
Fund (PRF43277-B5). Computational support was provided by the University of Missouri Bioinformatics Consortium
Structural and phase properties of tetracosane (C24H50) monolayers adsorbed on graphite. Explicit Hydrogen Molecular Dynamics study
http://arxiv.org/ftp/arxiv/papers/0805/0805.1435.pdfWe discuss Molecular Dynamics (MD) computer simulations of a tetracosane (C24H50)
monolayer physisorbed onto the basal plane of graphite. The adlayer molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an all-atom structure having six graphene layers. The tetracosane dynamics modeled in the fully atomistic manner agree well with experiment. The low-temperature ordered solid organizes in rectangular centered structure, incommensurate with underlying graphite. Above T = 200 K, as the molecules start to lose their translational and orientational order via gauche defect formation, a weak smectic mesophase (observed
experimentally but never reproduced in United Atom (UA) simulations) appears. The
phase behavior of the adsorbed layer is critically sensitive to the way the electrostatic interactions are included in the model. If the electrostatic charges are set to zero (as it is in UA force field), the melting temperature increases by ~70 K with respect to the experimental value. When
the non-bonded 1-4 interaction is not scaled, the melting temperature decreases by ~90 K. If the scaling factor is set to 0.5, the melting occurs at T = 350 K, in very good agreement with experimental data.Acknowledgment is made to the Donors of The American Chemical Society Petroleum Research Fund (PRF43277 - B5), and the University of Missouri Research Board, for the support
of this research. This material is based upon work supported in part by the Department of Energy under Award Number DE-FG02-07ER46411
Measurement of shower development and its Moli\`ere radius with a four-plane LumiCal test set-up
A prototype of a luminometer, designed for a future e+e- collider detector,
and consisting at present of a four-plane module, was tested in the CERN PS
accelerator T9 beam. The objective of this beam test was to demonstrate a
multi-plane tungsten/silicon operation, to study the development of the
electromagnetic shower and to compare it with MC simulations. The Moli\`ere
radius has been determined to be 24.0 +/- 0.6 (stat.) +/- 1.5 (syst.) mm using
a parametrization of the shower shape. Very good agreement was found between
data and a detailed Geant4 simulation.Comment: Paper published in Eur. Phys. J., includes 25 figures and 3 Table
Performance of fully instrumented detector planes of the forward calorimeter of a Linear Collider detector
Detector-plane prototypes of the very forward calorimetry of a future
detector at an e+e- collider have been built and their performance was measured
in an electron beam. The detector plane comprises silicon or GaAs pad sensors,
dedicated front-end and ADC ASICs, and an FPGA for data concentration.
Measurements of the signal-to-noise ratio and the response as a function of the
position of the sensor are presented. A deconvolution method is successfully
applied, and a comparison of the measured shower shape as a function of the
absorber depth with a Monte-Carlo simulation is given.Comment: 25 pages, 32 figures, revised version following comments from
referee
Observation of two new baryon resonances
Two structures are observed close to the kinematic threshold in the mass spectrum in a sample of proton-proton collision data, corresponding
to an integrated luminosity of 3.0 fb recorded by the LHCb experiment.
In the quark model, two baryonic resonances with quark content are
expected in this mass region: the spin-parity and
states, denoted and .
Interpreting the structures as these resonances, we measure the mass
differences and the width of the heavier state to be
MeV,
MeV,
MeV, where the first and second
uncertainties are statistical and systematic, respectively. The width of the
lighter state is consistent with zero, and we place an upper limit of
MeV at 95% confidence level. Relative
production rates of these states are also reported.Comment: 17 pages, 2 figure
Observation of an Excited Bc+ State
Using pp collision data corresponding to an integrated luminosity of 8.5 fb-1 recorded by the LHCb experiment at center-of-mass energies of s=7, 8, and 13 TeV, the observation of an excited Bc+ state in the Bc+π+π- invariant-mass spectrum is reported. The observed peak has a mass of 6841.2±0.6(stat)±0.1(syst)±0.8(Bc+) MeV/c2, where the last uncertainty is due to the limited knowledge of the Bc+ mass. It is consistent with expectations of the Bc∗(2S31)+ state reconstructed without the low-energy photon from the Bc∗(1S31)+→Bc+γ decay following Bc∗(2S31)+→Bc∗(1S31)+π+π-. A second state is seen with a global (local) statistical significance of 2.2σ (3.2σ) and a mass of 6872.1±1.3(stat)±0.1(syst)±0.8(Bc+) MeV/c2, and is consistent with the Bc(2S10)+ state. These mass measurements are the most precise to date
Measurement of the lifetime
Using a data set corresponding to an integrated luminosity of ,
collected by the LHCb experiment in collisions at centre-of-mass energies
of 7 and 8 TeV, the effective lifetime in the
decay mode, , is measured to be ps. Assuming
conservation, corresponds to the lifetime of the light
mass eigenstate. This is the first measurement of the effective
lifetime in this decay mode.Comment: All figures and tables, along with any supplementary material and
additional information, are available at
https://lhcbproject.web.cern.ch/lhcbproject/Publications/LHCbProjectPublic/LHCb-PAPER-2016-017.htm
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