1,809 research outputs found
Assembly and analysis of fragmentation data for liquid propellant vessels
Fragmentation data was assembled and analyzed for exploding liquid propellant vessels. These data were to be retrieved from reports of tests and accidents, including measurements or estimates of blast yield, etc. A significant amount of data was retrieved from a series of tests conducted for measurement of blast and fireball effects of liquid propellant explosions (Project PYRO), a few well-documented accident reports, and a series of tests to determine auto-ignition properties of mixing liquid propellants. The data were reduced and fitted to various statistical functions. Comparisons were made with methods of prediction for blast yield, initial fragment velocities, and fragment range. Reasonably good correlation was achieved. Methods presented in the report allow prediction of fragment patterns, given type and quantity of propellant, type of accident, and time of propellant mixing
Voltage-Controlled Surface Magnetization of Itinerant Ferromagnet Ni_(1-x)Cu_x
We argue that surface magnetization of a metallic ferromagnet can be turned
on and off isothermally by an applied voltage. For this, the material's
electron subsystem must be close enough to the boundary between para- and
ferromagnetic regions on the electron density scale. For the 3d series, the
boundary is between Ni and Cu, which makes their alloy a primary candidate.
Using Ginzburg-Landau functional, which we build from Ni_(1-x)Cu_x empirical
properties, ab-initio parameters of Ni and Cu, and orbital-free LSDA, we show
that the proposed effect is experimentally observable.Comment: 4 pages; 2 figures; submitted to PRL February 16th 2008; transferred
to PRB June 21st 2008; published July 15th 200
Magnetosubband and edge state structure in cleaved-edge overgrown quantum wires
We provide a systematic quantitative description of the structure of edge
states and magnetosubband evolution in hard wall quantum wires in the integer
quantum Hall regime. Our calculations are based on the self-consistent Green's
function technique where the electron- and spin interactions are included
within the density functional theory in the local spin density approximation.
We analyze the evolution of the magnetosubband structure as magnetic field
varies and show that it exhibits different features as compared to the case of
a smooth confinement. In particularly, in the hard-wall wire a deep and narrow
triangular potential well (of the width of magnetic length ) is formed in
the vicinity of the wire boundary. The wave functions are strongly localized in
this well which leads to the increase of the electron density near the edges.
Because of the presence of this well, the subbands start to depopulate from the
central region of the wire and remain pinned in the well region until they are
eventually pushed up by increasing magnetic field. We also demonstrate that the
spin polarization of electron density as a function of magnetic field shows a
pronounced double-loop pattern that can be related to the successive
depopulation of the magnetosubbands. In contrast to the case of a smooth
confinement, in hard-wall wires the compressible strips do not form in the
vicinity of wire boundaries and spatial spin separation between spin-up and
spin-down states near edges is absent.Comment: 9 pages, submitted to Phys. Rev.
Exchange and correlation near the nucleus in density functional theory
The near nucleus behavior of the exchange-correlation potential in Hohenberg-Kohn-Sham density functional theory is investigated. It is
shown that near the nucleus the linear term of of the spherically
averaged exchange-correlation potential is nonzero, and that
it arises purely from the difference between the kinetic energy density at the
nucleus of the interacting system and the noninteracting Kohn-Sham system. An
analytical expression for the linear term is derived. Similar results for the
exchange and correlation potentials are also
obtained separately. It is further pointed out that the linear term in
arising mainly from is rather small, and
therefore has a nearly quadratic structure near the nucleus.
Implications of the results for the construction of the Kohn-Sham system are
discussed with examples.Comment: 10 page
Superheating fields of superconductors: Asymptotic analysis and numerical results
The superheated Meissner state in type-I superconductors is studied both
analytically and numerically within the framework of Ginzburg-Landau theory.
Using the method of matched asymptotic expansions we have developed a
systematic expansion for the solutions of the Ginzburg-Landau equations in the
limit of small , and have determined the maximum superheating field
for the existence of the metastable, superheated Meissner state as
an expansion in powers of . Our numerical solutions of these
equations agree quite well with the asymptotic solutions for . The
same asymptotic methods are also used to study the stability of the solutions,
as well as a modified version of the Ginzburg-Landau equations which
incorporates nonlocal electrodynamics. Finally, we compare our numerical
results for the superheating field for large- against recent asymptotic
results for large-, and again find a close agreement. Our results
demonstrate the efficacy of the method of matched asymptotic expansions for
dealing with problems in inhomogeneous superconductivity involving boundary
layers.Comment: 14 pages, 8 uuencoded figures, Revtex 3.
Efficient estimation of energy transfer efficiency in light-harvesting complexes
The fundamental physical mechanisms of energy transfer in photosynthetic
complexes is not yet fully understood. In particular, the degree of efficiency
or sensitivity of these systems for energy transfer is not known given their
non-perturbative and non-Markovian interactions with proteins backbone and
surrounding photonic and phononic environments. One major problem in studying
light-harvesting complexes has been the lack of an efficient method for
simulation of their dynamics in biological environments. To this end, here we
revisit the second-order time-convolution (TC2) master equation and examine its
reliability beyond extreme Markovian and perturbative limits. In particular, we
present a derivation of TC2 without making the usual weak system-bath coupling
assumption. Using this equation, we explore the long time behaviour of exciton
dynamics of Fenna-Matthews-Olson (FMO) protein complex. Moreover, we introduce
a constructive error analysis to estimate the accuracy of TC2 equation in
calculating energy transfer efficiency, exhibiting reliable performance for
environments with weak and intermediate memory and strength. Furthermore, we
numerically show that energy transfer efficiency is optimal and robust for the
FMO protein complex of green sulphur bacteria with respect to variations in
reorganization energy and bath correlation time-scales.Comment: 16 pages, 9 figures, modified version, updated appendices and
reference lis
Optimal control for satellite attitude maneuvers. Volume 1 - Mathematical analysis
Mathematical analyses of suboptimal attitude maneuvering control for synchronous earth pointing satellite
Significant Conditions on the Two-electron Reduced Density Matrix from the Constructive Solution of N-representability
We recently presented a constructive solution to the N-representability
problem of the two-electron reduced density matrix (2-RDM)---a systematic
approach to constructing complete conditions to ensure that the 2-RDM
represents a realistic N-electron quantum system [D. A. Mazziotti, Phys. Rev.
Lett. 108, 263002 (2012)]. In this paper we provide additional details and
derive further N-representability conditions on the 2-RDM that follow from the
constructive solution. The resulting conditions can be classified into a
hierarchy of constraints, known as the (2,q)-positivity conditions where the q
indicates their derivation from the nonnegativity of q-body operators. In
addition to the known T1 and T2 conditions, we derive a new class of
(2,3)-positivity conditions. We also derive 3 classes of (2,4)-positivity
conditions, 6 classes of (2,5)-positivity conditions, and 24 classes of
(2,6)-positivity conditions. The constraints obtained can be divided into two
general types: (i) lifting conditions, that is conditions which arise from
lifting lower (2,q)-positivity conditions to higher (2,q+1)-positivity
conditions and (ii) pure conditions, that is conditions which cannot be derived
from a simple lifting of the lower conditions. All of the lifting conditions
and the pure (2,q)-positivity conditions for q>3 require tensor decompositions
of the coefficients in the model Hamiltonians. Subsets of the new
N-representability conditions can be employed with the previously known
conditions to achieve polynomially scaling calculations of ground-state
energies and 2-RDMs of many-electron quantum systems even in the presence of
strong electron correlation
Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation
Local reactivity descriptors such as the condensed local softness and Fukui
function have been employed to investigate the inter-cluster reactivity of the
metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4)
compounds. We use the concept of group softness and group Fukui function to
study the strength of the nucleophilicity of the Al4 unit in these compounds.
Our analysis shows that the trend of nucleophilicity of the Al4 unit in the
above clusters is as follows;
Al4Li- > Al4Na- > Al4Li4 > Al4Na 4
For the first time we have used the reactivity descriptors to show that these
clusters can act as electron donating systems and thus can be used as a
molecular cathode.Comment: 23 pages, 1 figure and 1 table of conten
Symmetry of the Atomic Electron Density in Hartree, Hartree-Fock, and Density Functional Theory
The density of an atom in a state of well-defined angular momentum has a
specific finite spherical harmonic content, without and with interactions.
Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and
Local Density Approximations, generally violate this feature. We analyze, by
means of perturbation theory, the degree of this violation and show that it is
small. The correct symmetry of the density can be assured by a
constrained-search formulation without significantly altering the calculated
energies. We compare our procedure to the (different) common practice of
spherically averaging the self-consistent potential. Kohn-Sham density
functional theory with the exact exchange-correlation potential has the correct
finite spherical harmonic content in its density; but the corresponding exact
single particle potential and wavefunctions contain an infinite number of
spherical harmonics.Comment: 11 pages, 6 figures. Expanded discussion of spherical harmonic
expansion of Hartree density. Some typos corrected, references adde
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