245 research outputs found
Test of mode coupling theory for a supercooled liquid of diatomic molecules. II. q-dependent orientational correlators
Using molecular dynamics computer simulations we study the dynamics of a
molecular liquid by means of a general class of time-dependent correlators
S_{ll'}^m(q,t) which explicitly involve translational (TDOF) and orientational
degrees of freedom (ODOF). The system is composed of rigid, linear molecules
with Lennard- Jones interactions. The q-dependence of the static correlators
S_{ll'}^m(q) strongly depend on l, l' and m. The time dependent correlators are
calculated for l=l'. A thorough test of the predictions of mode coupling theory
(MCT) is performed for S_{ll}^m(q,t) and its self part S_{ll}^{(s)m}(q,t), for
l=1,..,6. We find a clear signature for the existence of a single temperature
T_c, at which the dynamics changes significantly. The first scaling law of MCT,
which involves the critical correlator G(t), holds for l>=2, but no critical
law is observed. Since this is true for the same exponent parameter lambda as
obtained for the TDOF, we obtain a consistent description of both, the TDOF and
ODOF, with the exception of l=1. This different behavior for l \ne 1 and l=1
can also be seen from the corresponding susceptibilities
(chi'')_{ll}^m(q,omega) which exhibit a minimum at about the same frequency
omega_{min} for all q and all l \ne 1, in contrast to (chi'')_{11}^m(q,omega)
for which omega'_{min} approx 10 omega_{min} . The asymptotic regime, for which
the first scaling law holds, shrinks with increasing l. The second scaling law
of MCT (time-temperature superposition principle) is reasonably fulfilled for l
\ne 1 but not for l=1. Furthermore we show that the q- and (l,m)-dependence of
the self part approximately factorizes, i.e. S_{ll}^{(s)m}(q,t) \cong
C_l^{(s)}(t) F_s(q,t) for all m.Comment: 11 pages of RevTex, 16 figure
Analysis of the first gigantic jet recorded over continental North America
[1] Two low-light cameras near Marfa, Texas, recorded a gigantic jet over northern Mexico on 13 May 2005 at approximately 0423:50 UTC. Assuming that the farthest of two candidate storm systems was its source, the bright lower channel ended in a fork at around 50–59 km height with the very dim upper branches extended to 69–80 km altitude. During the time window containing the jet, extremely low frequency magnetic field recordings show that there was no fast charge moment change larger than 50 coulomb times kilometers (C km) but there was a larger and slower charge moment change of 520 C km over 70 ms. The likely parent thunderstorm was a high-precipitation supercell cluster containing a persistent mesocyclone, with radar echo tops of at least 17 km. However, photogrammetric analysis suggests that the gigantic jet occurred over the forward flank downdraft region with echo tops of 14 km. This part of the supercell may have had an inverted-polarity charge configuration as evidenced by positive cloud-to-ground lightning flashes (+CG) dominating over negative flashes (-CG), while -CGs occurred under the downwind anvil. Four minutes before the gigantic jet, -CG activity practically ceased in this area, while +CG rates increased, culminating during the 20 s leading up to the gigantic jet with four National Lightning Detection Network–detected +CGs. A relative lull in lightning activity of both polarities was observed for up to 1.5 min after the gigantic jet. The maturing storm subsequently produced 30 sprites between 0454 and 0820 UTC, some associated with extremely large impulse charge moment change values.Peer ReviewedPostprint (published version
A quantitative test of the mode-coupling theory of the ideal glass transition for a binary Lennard-Jones system
Using a molecular dynamics computer simulation we determine the temperature
dependence of the partial structure factors for a binary Lennard-Jones system.
These structure factors are used as input data to solve numerically the
wave-vector dependent mode-coupling equations in the long time limit. Using the
so determined solutions, we compare the predictions of mode-coupling theory
(MCT) with the results of a previously done molecular dynamics computer
simulation [Phys. Rev. E 51, 4626 (1995), ibid. 52, 4134 (1995)]. From this
comparison we conclude that MCT gives a fair estimate of the critical coupling
constant, a good estimate of the exponent parameter, predicts the wave-vector
dependence of the various nonergodicity parameters very well, except for very
large wave-vectors, and gives also a very good description of the space
dependence of the various critical amplitudes. In an attempt to correct for
some of the remaining discrepancies between the theory and the results of the
simulation, we investigate two small (ad hoc) modifications of the theory. We
find that one modification gives a worse agreement between theory and
simulation, whereas the second one leads to an improved agreement.Comment: Figures available from W. Ko
Test of mode coupling theory for a supercooled liquid of diatomic molecules.I. Translational degrees of freedom
A molecular dynamics simulation is performed for a supercooled liquid of
rigid diatomic molecules. The time-dependent self and collective density
correlators of the molecular centers of mass are determined and compared with
the predictions of the ideal mode coupling theory (MCT) for simple liquids.
This is done in real as well as in momentum space. One of the main results is
the existence of a unique transition temperature T_c, where the dynamics
crosses over from an ergodic to a quasi-nonergodic behavior. The value for T_c
agrees with that found earlier for the orientational dynamics within the error
bars. In the beta- regime of MCT the factorization of space- and time
dependence is satisfactorily fulfilled for both types of correlations. The
first scaling law of ideal MCT holds in the von Schweidler regime, only, since
the validity of the critical law can not be confirmed, due to a strong
interference with the microscopic dynamics. In this first scaling regime a
consistent description within ideal MCT emerges only, if the next order
correction to the asymptotic law is taken into account. This correction is
almost negligible for q=q_max, the position of the main peak in the static
structure factor S(q), but becomes important for q=q_min, the position of its
first minimum. The second scaling law, i.e. the time-temperature superposition
principle, holds reasonably well for the self and collective density
correlators and different values for q. The alpha-relaxation times tau_q^(s)
and tau_q follow a power law in T-T_c over 2 -- 3 decades. The corresponding
exponent gamma is weakly q-dependent and is around 2.55. This value is in
agreement with the one predicted by MCT from the value of the von Schweidler
exponent but at variance with the corresponding exponent gammaComment: 14 pages of RevTex, 19 figure
Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules
Using molecular dynamics computer simulations, we investigate the dynamics of
the rotational degrees of freedom in a supercooled system composed of rigid,
diatomic molecules. The interaction between the molecules is given by the sum
of interaction-site potentials of the Lennard-Jones type. In agreement with
mode-coupling theory (MCT), we find that the relaxation times of the
orientational time correlation functions C_1^(s), C_2^(s) and C_1 show at low
temperatures a power-law with the same critical temperature T_c, and which is
also identical to the critical temperature for the translational degrees of
freedom. In contrast to MCT we find, however, that for these correlators the
time-temperature superposition principle does not hold well and that also the
critical exponent gamma depends on the correlator. We also study the
temperature dependence of the rotational diffusion constant D_r and demonstrate
that at high temperatures D_r is proportional to the translational diffusion
constant D and that when the system starts to become supercooled the former
shows an Arrhenius behavior whereas the latter exhibits a power-law dependence.
We discuss the origin for the difference in the temperature dependence of D (or
the relaxation times of C_l^(s) and D_r. Finally we present results which show
that at low temperatures 180 degree flips of the molecule are an important
component of the relaxation dynamics for the orientational degrees of freedom.Comment: 17 pages of RevTex, 12 figure
Digital endpoints in clinical trials of Alzheimer's disease and other neurodegenerative diseases: challenges and opportunities.
Alzheimer's disease (AD) and other neurodegenerative diseases such as Parkinson's disease (PD) and Huntington's disease (HD) are associated with progressive cognitive, motor, affective and consequently functional decline considerably affecting Activities of Daily Living (ADL) and quality of life. Standard assessments, such as questionnaires and interviews, cognitive testing, and mobility assessments, lack sensitivity, especially in early stages of neurodegenerative diseases and in the disease progression, and have therefore a limited utility as outcome measurements in clinical trials. Major advances in the last decade in digital technologies have opened a window of opportunity to introduce digital endpoints into clinical trials that can reform the assessment and tracking of neurodegenerative symptoms. The Innovative Health Initiative (IMI)-funded projects RADAR-AD (Remote assessment of disease and relapse-Alzheimer's disease), IDEA-FAST (Identifying digital endpoints to assess fatigue, sleep and ADL in neurodegenerative disorders and immune-mediated inflammatory diseases) and Mobilise-D (Connecting digital mobility assessment to clinical outcomes for regulatory and clinical endorsement) aim to identify digital endpoints relevant for neurodegenerative diseases that provide reliable, objective, and sensitive evaluation of disability and health-related quality of life. In this article, we will draw from the findings and experiences of the different IMI projects in discussing (1) the value of remote technologies to assess neurodegenerative diseases; (2) feasibility, acceptability and usability of digital assessments; (3) challenges related to the use of digital tools; (4) public involvement and the implementation of patient advisory boards; (5) regulatory learnings; and (6) the significance of inter-project exchange and data- and algorithm-sharing
Static and Dynamic Properties of a Viscous Silica Melt Molecular Dynamics Computer Simulations
We present the results of a large scale molecular dynamics computer
simulation in which we investigated the static and dynamic properties of a
silica melt in the temperature range in which the viscosity of the system
changes from O(10^-2) Poise to O(10^2) Poise. We show that even at temperatures
as high as 4000 K the structure of this system is very similar to the random
tetrahedral network found in silica at lower temperatures. The temperature
dependence of the concentration of the defects in this network shows an
Arrhenius law. From the partial structure factors we calculate the neutron
scattering function and find that it agrees very well with experimental neutron
scattering data. At low temperatures the temperature dependence of the
diffusion constants shows an Arrhenius law with activation energies which
are in very good agreement with the experimental values. With increasing
temperature we find that this dependence shows a cross-over to one which can be
described well by a power-law, D\propto (T-T_c)^gamma. The critical temperature
T_c is 3330 K and the exponent gamma is close to 2.1. Since we find a similar
cross-over in the viscosity we have evidence that the relaxation dynamics of
the system changes from a flow-like motion of the particles, as described by
the ideal version of mode-coupling theory, to a hopping like motion. We show
that such a change of the transport mechanism is also observed in the product
of the diffusion constant and the life time of a Si-O bond, or the space and
time dependence of the van Hove correlation functions.Comment: 30 pages of Latex, 14 figure
Isoenergetic penta- and hexanucleotide microarray probing and chemical mapping provide a secondary structure model for an RNA element orchestrating R2 retrotransposon protein function
LNA (locked nucleic acids, i.e. oligonucleotides with a methyl bridge between the 2′ oxygen and 4′ carbon of ribose) and 2,6-diaminopurine were incorporated into 2′-O-methyl RNA pentamer and hexamer probes to make a microarray that binds unpaired RNA approximately isoenergetically. That is, binding is roughly independent of target sequence if target is unfolded. The isoenergetic binding and short probe length simplify interpretation of binding to a structured RNA to provide insight into target RNA secondary structure. Microarray binding and chemical mapping were used to probe the secondary structure of a 323 nt segment of the 5′ coding region of the R2 retrotransposon from Bombyx mori (R2Bm 5′ RNA). This R2Bm 5′ RNA orchestrates functioning of the R2 protein responsible for cleaving the second strand of DNA during insertion of the R2 sequence into the genome. The experimental results were used as constraints in a free energy minimization algorithm to provide an initial model for the secondary structure of the R2Bm 5′ RNA
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