262 research outputs found
Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation
Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to detonation. Shock sensitivity measurements provide widely varying results, and quantum-mechanical calculations are unable to handle systems large enough to describe shock structure. Recent developments in reactive force-field molecular dynamics (ReaxFF-MD) combined with advances in parallel computing have paved the way to accurately simulate reaction pathways along with the structure of shock fronts. Our multimillion-atom ReaxFF-MD simulations of l,3,5-trinitro-l,3,5-triazine (RDX) reveal that detonation is preceded by a transition from a diffuse shock front with well-ordered molecular dipoles behind it to a disordered dipole distribution behind a sharp front
Quantum Friction in Nanomechanical Oscillators at Millikelvin Temperatures
We report low-temperature measurements of dissipation in megahertz-range,
suspended, single-crystal nanomechanical oscillators. At millikelvin
temperatures, both dissipation (inverse quality factor) and shift in the
resonance frequency display reproducible features, similar to those observed in
sound attenuation experiments in disordered glasses and consistent with
measurements in larger micromechanical oscillators fabricated from
single-crystal silicon. Dissipation in our single-crystal nanomechanical
structures is dominated by internal quantum friction due to an estimated number
of roughly 50 two-level systems, which represent both dangling bonds on the
surface and bulk defects.Comment: 5 pages, two-column format. Related papers available at
http://nano.bu.ed
Charge and Spin Response of the Spin--Polarized Electron Gas
The charge and spin response of a spin--polarized electron gas is
investigated including terms beyond the random phase approximation. We evaluate
the charge response, the longitudinal and transverse spin response, and the
mixed spin--charge response self--consistently in terms of the susceptibility
functions of a non--interacting system. Exchange--correlation effects between
electrons of spin and are included following Kukkonen and
Overhauser, by using spin--polarization dependent generalized Hubbard local
field factors and . The general
condition for charge--density and spin--density--wave excitations of the system
is discussed.Comment: 4 pages, latex, no figure
A new battery-charging method suggested by molecular dynamics simulations
Based on large-scale molecular dynamics simulations, we propose a new
charging method that should be capable of charging a Lithium-ion battery in a
fraction of the time needed when using traditional methods. This charging
method uses an additional applied oscillatory electric field. Our simulation
results show that this charging method offers a great reduction in the average
intercalation time for Li+ ions, which dominates the charging time. The
oscillating field not only increases the diffusion rate of Li+ ions in the
electrolyte but, more importantly, also enhances intercalation by lowering the
corresponding overall energy barrier.Comment: 11 pages, 5 figure
Cohort profile:The Scottish SHARE Mental Health (SHARE-MH) cohort - linkable survey, genetic and routinely collected data for mental health research
PURPOSE: The SHARE Mental Health (SHARE-MH) cohort was established to address the paucity of clinical and genetic data available for mental health research. The cohort brings together detailed mental health questionnaire responses, routinely collected electronic health data and genetic data to provide researchers with an unprecedented linkable dataset. This combination of data sources allows researchers to track mental health longitudinally, across multiple settings. It will be of interest to researchers investigating the genetic and environmental determinants of mental health, the experiences of those interacting with healthcare services, and the overlap between self-reported and clinically derived mental health outcomes.PARTICIPANTS: The cohort consists of individuals sampled from the Scottish Health Research Register (SHARE). To register for SHARE, individuals had to be over the age of 16 years and living in Scotland. Cohort participants were recruited by email and invited to take part in an online mental health survey. When signing up for SHARE, participants also provided written consent to the use of their electronic health records and genetic data-derived from spare blood samples-for research purposes.FINDINGS TO DATE: From 5 February 2021 to 27 November 2021, 9829 individuals completed a survey of various mental health topics, capturing information on symptoms, diagnoses, impact and treatment. Survey responses have been made linkable to electronic health records and genetic data using a single patient identifier. Linked data have been used to describe the cohort in terms of their demographics, self-reported mental health, inpatient and outpatient hospitalisations and dispensed prescriptions.FUTURE PLANS: The cohort will be improved through linkage to a broader variety of routinely collected data and to increasing amounts of genetic data obtained through blood sample diversion. We see the SHARE-MH cohort being used to drive forward novel areas of mental health research and to contribute to global efforts in psychiatric genetics.</p
Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique
A detailed description of the activation-relaxation technique (ART) is
presented. This method defines events in the configurational energy landscape
of disordered materials, such as a-Si, glasses and polymers, in a two-step
process: first, a configuration is activated from a local minimum to a nearby
saddle-point; next, the configuration is relaxed to a new minimum; this allows
for jumps over energy barriers much higher than what can be reached with
standard techniques. Such events can serve as basic steps in equilibrium and
kinetic Monte Carlo schemes.Comment: 7 pages, 2 postscript figure
Correlation energies of inhomogeneous many-electron systems
We generalize the uniform-gas correlation energy formalism of Singwi, Tosi,
Land and Sjolander to the case of an arbitrary inhomogeneous many-particle
system. For jellium slabs of finite thickness with a self-consistent LDA
groundstate Kohn-Sham potential as input, our numerical results for the
correlation energy agree well with diffusion Monte Carlo results. For a helium
atom we also obtain a good correlation energy.Comment: 4 pages,1 figur
Simulation of thermal conductivity and heat transport in solids
Using molecular dynamics (MD) with classical interaction potentials we
present calculations of thermal conductivity and heat transport in crystals and
glasses. Inducing shock waves and heat pulses into the systems we study the
spreading of energy and temperature over the configurations. Phonon decay is
investigated by exciting single modes in the structures and monitoring the time
evolution of the amplitude using MD in a microcanonical ensemble. As examples,
crystalline and amorphous modifications of Selenium and are
considered.Comment: Revtex, 8 pages, 11 postscript figures, accepted for publication in
PR
Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis
The transition interface sampling (TIS) technique allows to overcome large
free energy barriers within reasonable simulation time, which is impossible for
straightforward molecular dynamics. Still, the method does not impose an
artificial driving force, but it surmounts the timescale problem by an
importance sampling of true dynamical pathways. Recently, it was shown that the
efficiency of TIS to calculate reaction rates is less sensitive to the choice
of reaction coordinate than those of the standard free energy based techniques.
This could be an important advantage in complex systems for which a good
reaction coordinate is usually very difficult to find. We explain the
principles of this method and discuss some of the promising applications
related to zeolite formation.Comment: 9 pages, accepted for publication in Phys. Chem. Chem. Phys. for the
special issue of the CECAM workshop: Computational aspects of building
blocks, nucleation, and synthesis of porous materials Aug. 29 2006 to Aug. 31
200
Dynamic exchange-correlation potentials for the electron gas in dimensionality D=3 and D=2
Recent progress in the formulation of a fully dynamical local approximation
to time-dependent Density Functional Theory appeals to the longitudinal and
transverse components of the exchange and correlation kernel in the linear
current-density response of the homogeneous fluid at long wavelength. Both
components are evaluated for the electron gas in dimensionality D=3 and D=2 by
an approximate decoupling in the equation of motion for the current density,
which accounts for processes of excitation of two electron-hole pairs. Each
pair is treated in the random phase approximation, but the role of exchange and
correlation is also examined; in addition, final-state exchange processes are
included phenomenologically so as to satisfy the exactly known high-frequency
behaviours of the kernel. The transverse and longitudinal spectra involve the
same decay channels and are similar in shape. A two-plasmon threshold in the
spectrum for two-pair excitations in D=3 leads to a sharp minimum in the real
part of the exchange and correlation kernel at twice the plasma frequency. In
D=2 the same mechanism leads to a broad spectral peak and to a broad minimum in
the real part of the kernel, as a consequence of the dispersion law of the
plasmon vanishing at long wavelength. The numerical results have been fitted to
simple analytic functions.Comment: 13 pages, 11 figures included. Accepted for publication in Phys. Rev.
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