3,917 research outputs found
Tunneling dynamics of side chains and defects in proteins, polymer glasses, and OH-doped network glasses
Simulations on a Lennard-Jones computer glass are performed to study effects
arising from defects in glasses at low temperatures. The numerical analysis
reveals that already a low concentration of defects may dramatically change the
low temperature properties by giving rise to extrinsic double-well potentials
(DWP's). The main characteristics of these extrinsic DWP's are (i) high barrier
heights, (ii) high probability that a defect is indeed connected with an
extrinsic DWP, (iii) highly localized dynamics around this defect, and (iv)
smaller deformation potential coupling to phonons. Designing an extension of
the Standard Tunneling Model (STM) which parametrizes this picture and
comparing with ultrasound experiments on the wet network glass -BO
shows that effects of OH-impurities are accurately accounted for. This model is
then applied to organic polymer glasses and proteins. It is suggested that side
groups may act similarly like doped impurities inasmuch as extrinsic DWP's are
induced, which possess a distribution of barriers peaked around a high barrier
height. This compares with the structurlessly distributed barrier heights of
the intrinsic DWP's, which are associated with the backbone dynamics. It is
shown that this picture is consistent with elastic measurements on polymers,
and can explain anomalous nonlogarithmic line broadening recently observed in
hole burning experiments in PMMA.Comment: 34 pages, Revtex, 9 eps-figures, accepted for publication in J. Chem.
Phy
Non Markovian persistence in the diluted Ising model at criticality
We investigate global persistence properties for the non-equilibrium critical
dynamics of the randomly diluted Ising model. The disorder averaged persistence
probability of the global magnetization is found to decay
algebraically with an exponent that we compute analytically in a
dimensional expansion in . Corrections to Markov process are
found to occur already at one loop order and is thus a novel
exponent characterizing this disordered critical point. Our result is
thoroughly compared with Monte Carlo simulations in , which also include a
measurement of the initial slip exponent. Taking carefully into account
corrections to scaling, is found to be a universal exponent,
independent of the dilution factor along the critical line at , and
in good agreement with our one loop calculation.Comment: 7 pages, 4 figure
Finite-Size Effects in a Supercooled Liquid
We study the influence of the system size on various static and dynamic
properties of a supercooled binary Lennard-Jones liquid via computer
simulations. In this way, we demonstrate that the treatment of systems as small
as N=65 particles yields relevant results for the understanding of bulk
properties. Especially, we find that a system of N=130 particles behaves
basically as two non-interacting systems of half the size.Comment: Proceedings of the III Workshop on Non Equilibrium Phenomena in
Supercooled Fluids, Glasses and Amorphous Materials, Sep 2002, Pis
Soccer: is scoring goals a predictable Poissonian process?
The non-scientific event of a soccer match is analysed on a strictly
scientific level. The analysis is based on the recently introduced concept of a
team fitness (Eur. Phys. J. B 67, 445, 2009) and requires the use of
finite-size scaling. A uniquely defined function is derived which
quantitatively predicts the expected average outcome of a soccer match in terms
of the fitness of both teams. It is checked whether temporary fitness
fluctuations of a team hamper the predictability of a soccer match.
To a very good approximation scoring goals during a match can be
characterized as independent Poissonian processes with pre-determined
expectation values. Minor correlations give rise to an increase of the number
of draws. The non-Poissonian overall goal distribution is just a consequence of
the fitness distribution among different teams. The limits of predictability of
soccer matches are quantified. Our model-free classification of the underlying
ingredients determining the outcome of soccer matches can be generalized to
different types of sports events
The Potential for Student Performance Prediction in Small Cohorts with Minimal Available Attributes
The measurement of student performance during their progress through university study provides academic leadership with critical information on each student’s likelihood of success. Academics have traditionally used their interactions with individual students through class activities and interim assessments to identify those “at risk” of failure/withdrawal. However, modern university environments, offering easy on-line availability of course material, may see reduced lecture/tutorial attendance, making such identification more challenging. Modern data mining and machine learning techniques provide increasingly accurate predictions of student examination assessment marks, although these approaches have focussed upon large student populations and wide ranges of data attributes per student. However, many university modules comprise relatively small student cohorts, with institutional protocols limiting the student attributes available for analysis. It appears that very little research attention has been devoted to this area of analysis and prediction. We describe an experiment conducted on a final-year university module student cohort of 23, where individual student data are limited to lecture/tutorial attendance, virtual learning environment accesses and intermediate assessments. We found potential for predicting individual student interim and final assessment marks in small student cohorts with very limited attributes and that these predictions could be useful to support module leaders in identifying students potentially “at risk.”.Peer reviewe
Nudged Elastic Band calculation of the binding potential for liquids at interfaces
The wetting behavior of a liquid on solid substrates is governed by the
nature of the effective interaction between the liquid-gas and the solid-liquid
interfaces, which is described by the binding or wetting potential which
is an excess free energy per unit area that depends on the liquid film height
. Given a microscopic theory for the liquid, to determine one must
calculate the free energy for liquid films of any given value of ; i.e. one
needs to create and analyze out-of-equilibrium states, since at equilibrium
there is a unique value of , specified by the temperature and chemical
potential of the surrounding gas. Here we introduce a Nudged Elastic Band (NEB)
approach to calculate and illustrate the method by applying it in
conjunction with a microscopic lattice density functional theory for the
liquid. We show too that the NEB results are identical to those obtained with
an established method based on using a fictitious additional potential to
stabilize the non-equilibrium states. The advantages of the NEB approach are
discussed.Comment: 5 pages, 2 figure
Complex lithium ion dynamics in simulated LiPO3 glass studied by means of multi-time correlation functions
Molecular dynamics simulations are performed to study the lithium jumps in
LiPO3 glass. In particular, we calculate higher-order correlation functions
that probe the positions of single lithium ions at several times. Three-time
correlation functions show that the non-exponential relaxation of the lithium
ions results from both correlated back-and-forth jumps and the existence of
dynamical heterogeneities, i.e., the presence of a broad distribution of jump
rates. A quantitative analysis yields that the contribution of the dynamical
heterogeneities to the non-exponential depopulation of the lithium sites
increases upon cooling. Further, correlated back-and-forth jumps between
neighboring sites are observed for the fast ions of the distribution, but not
for the slow ions and, hence, the back-jump probability depends on the
dynamical state. Four-time correlation functions indicate that an exchange
between fast and slow ions takes place on the timescale of the jumps
themselves, i.e., the dynamical heterogeneities are short-lived. Hence, sites
featuring fast and slow lithium dynamics, respectively, are intimately mixed.
In addition, a backward correlation beyond the first neighbor shell for highly
mobile ions and the presence of long-range dynamical heterogeneities suggest
that fast ion migration occurs along preferential pathways in the glassy
matrix. In the melt, we find no evidence for correlated back-and-forth motions
and dynamical heterogeneities on the length scale of the next-neighbor
distance.Comment: 12 pages, 13 figure
On the Growth of Al_2 O_3 Scales
Understanding the growth of Al2O3 scales requires knowledge of the details of the chemical reactions at the scale–gas and scale–metal interfaces, which in turn requires specifying how the creation/annihilation of O and Al vacancies occurs at these interfaces. The availability of the necessary electrons and holes to allow for such creation/annihilation is a crucial aspect of the scaling reaction. The electronic band structure of polycrystalline Al2O3 thus plays a decisive role in scale formation and is considered in detail, including the implications of a density functional theory (DFT) calculation of the band structure of a Σ7 View the MathML source bicrystal boundary, for which the atomic structure of the boundary was known from an independent DFT energy-minimization calculation and comparisons with an atomic-resolution transmission electron micrograph of the same boundary. DFT calculations of the formation energy of O and Al vacancies in bulk Al2O3 in various charge states as a function of the Fermi energy suggested that electronic conduction in Al2O3 scales most likely involves excitation of both electrons and holes, which are localized on singly charged O vacancies, View the MathML source and doubly charged Al vacancies, View the MathML source, respectively. We also consider the variation of the Fermi level across the scale and bending (“tilting”) of the conduction band minimum and valence band maximum due to the electric field developed during the scaling reaction. The band structure calculations suggest a new mechanism for the “reactive element” effect—a consequence of segregation of Y, Hf, etc., to grain boundaries in Al2O3 scales, which results in improved oxidation resistance—namely, that the effect is due to the modification of the near-band edge grain-boundary defect states rather than any blocking of diffusion pathways, as previously postulated. Secondly, Al2O3 scale formation is dominated by grain boundary as opposed to lattice diffusion, and there is unambiguous evidence for both O and Al countercurrent transport in Al2O3 scale-forming alloys. We postulate that such transport is mediated by migration of grain boundary disconnections containing charged jogs, rather than by jumping of isolated point defects in random high-angle grain boundaries
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