4,866 research outputs found
Traversing the free-energy pathways of intricate biomolecular processes:Enhanced simulation development and applications
ESTUDIO DEL COMPORTAMIENTO ESTRUCTURAL DE LOSAS MACIZAS DE CONCRETO REFORZADO PARA VIVIENDA
A partir de resultados analÃticos de ejemplos ilustrativos y del reporte de caracterÃsticas observadas, quedó demostradoque las losas macizas de concreto reforzado para vivienda no son diseñadas ni construidas adecuadamente en el ámbitode la zona de estudio, lo que explica los altos porcentajes de fallas observadas en servicio. Fue calculado el Ãndice deconfiabilidad en seis viviendas representativas al considerar tres posibles escenarios de la corrosión del acero de refuerzo,con lo que se mostró un alto riesgo de falla o cuantiosas inversiones en mantenimiento. Se concluyó que para el correctodiseño de las losas deberá no sólo revisarse la resistencia a flexión sino principalmente controlar las deformacionesverticales, el agrietamiento por contracción y la permeabilidad, lo cual implica especificar un concreto denso y durable.Se presentan recomendaciones especÃficas
The Chrono-geometrical Structure of Special and General Relativity: a Re-Visitation of Canonical Geometrodynamics
A modern re-visitation of the consequences of the lack of an intrinsic notion
of instantaneous 3-space in relativistic theories leads to a reformulation of
their kinematical basis emphasizing the role of non-inertial frames centered on
an arbitrary accelerated observer. In special relativity the exigence of
predictability implies the adoption of the 3+1 point of view, which leads to a
well posed initial value problem for field equations in a framework where the
change of the convention of synchronization of distant clocks is realized by
means of a gauge transformation. This point of view is also at the heart of the
canonical approach to metric and tetrad gravity in globally hyperbolic
asymptotically flat space-times, where the use of Shanmugadhasan canonical
transformations allows the separation of the physical degrees of freedom of the
gravitational field (the tidal effects) from the arbitrary gauge variables.
Since a global vision of the equivalence principle implies that only global
non-inertial frames can exist in general relativity, the gauge variables are
naturally interpreted as generalized relativistic inertial effects, which have
to be fixed to get a deterministic evolution in a given non-inertial frame. As
a consequence, in each Einstein's space-time in this class the whole
chrono-geometrical structure, including also the clock synchronization
convention, is dynamically determined and a new approach to the Hole Argument
leads to the conclusion that "gravitational field" and "space-time" are two
faces of the same entity. This view allows to get a classical scenario for the
unification of the four interactions in a scheme suited to the description of
the solar system or our galaxy with a deperametrization to special relativity
and the subsequent possibility to take the non-relativistic limit.Comment: 33 pages, Lectures given at the 42nd Karpacz Winter School of
Theoretical Physics, "Current Mathematical Topics in Gravitation and
Cosmology", Ladek, Poland, 6-11 February 200
Acoustic Identification of Liquefaction Potential
The interparticle arrangement, or fabric, of sands is a key determinant of sample rigidity. This rigidity, in large part, determines the velocity and attenuation of acoustic transmissions in a test specimen, as well as its resistance to liquefaction. Utilizing high frequency small-amplitude compressional wave transmissions, different fabric arrangements of standard triaxial samples of the same sand have been reliably identified from their acoustic response. Both the compressional wave velocity and attenuation were used to determine the acoustic signature of a sample. Cyclic triaxial testing of the same laboratory-prepared samples revealed that there is direct relationship between the acoustic response of a sample prepared by a particular method and its resistance to liquefaction. The effect of stress history, induced by pre-shaking, on the resistance to liquefaction of a test sample was also detected by changes in the acoustic signature
Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks
Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks
Advances in enhanced sampling along adaptive paths of collective variables
Study of complex activated molecular transitions by molecular dynamics (MD) simulation can be a daunting task, especially when little knowledge is available on the reaction coordinate describing the mechanism of the process. Here, we assess the path-metadynamics enhanced sampling approach in combination with force field and ab initio [density functional theory (DFT)] MD simulations of conformational and chemical transitions that require three or more collective variables (CVs) to describe the processes. We show that the method efficiently localizes the average transition path of each process and simultaneously obtains the free energy profile along the path. The new multiple-walker implementation greatly speeds-up the calculation, with an almost trivial scaling of the number of parallel replicas. Increasing the dimensionality by expanding the set of CVs leads to a less than linear increase in the computational cost, as shown by applying the method to a conformational change in increasingly longer polyproline peptides. Combined with DFT-MD to model acid (de-)protonation in explicit water solvent, the transition path and associated free energy profile were obtained in less than 100 ps of simulation. A final application to hydrogen fuel production catalyzed by a hydrogenase enzyme showcases the unique mechanistic insight and chemical understanding that can be obtained from the average transition path. Published by AIP Publishing
An Efficient Implementation of the Gauss-Newton Method Via Generalized Krylov Subspaces
The solution of nonlinear inverse problems is a challenging task in numerical analysis. In most cases, this kind of problems is solved by iterative procedures that, at each iteration, linearize the problem in a neighborhood of the currently available approximation of the solution. The linearized problem is then solved by a direct or iterative method. Among this class of solution methods, the Gauss-Newton method is one of the most popular ones. We propose an efficient implementation of this method for large-scale problems. Our implementation is based on projecting the nonlinear problem into a sequence of nested subspaces, referred to as Generalized Krylov Subspaces, whose dimension increases with the number of iterations, except for when restarts are carried out. When the computation of the Jacobian matrix is expensive, we combine our iterative method with secant (Broyden) updates to further reduce the computational cost. We show convergence of the proposed solution methods and provide a few numerical examples that illustrate their performance
Evanescent field optical readout of graphene mechanical motion at room temperature
Graphene mechanical resonators have recently attracted considerable attention
for use in precision force and mass sensing applications. To date, readout of
their oscillatory motion has typically required cryogenic conditions to achieve
high sensitivity, restricting their range of applications. Here we report the
first demonstration of evanescent optical readout of graphene motion, using a
scheme which does not require cryogenic conditions and exhibits enhanced
sensitivity and bandwidth at room temperature. We utilise a high
microsphere to enable evanescent readout of a 70 m diameter graphene drum
resonator with a signal-to-noise ratio of greater than 25 dB, corresponding to
a transduction sensitivity of 2.6 m
. The sensitivity of force measurements using this
resonator is limited by the thermal noise driving the resonator, corresponding
to a force sensitivity of N
with a bandwidth of 35 kHz at room temperature (T = 300
K). Measurements on a 30 m graphene drum had sufficient sensitivity to
resolve the lowest three thermally driven mechanical resonances.Comment: Fixed formatting errors in bibliograph
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