1,390 research outputs found
OCS in small para-hydrogen clusters: energetics and structure with N=1-8 complexed hydrogen molecules
We determine the structure and energetics of complexes of the linear OCS
molecule with small numbers of para-hydrogen molecules, N=1-8, using zero
temperature quantum Monte Carlo methods. Ground state calculations are carried
out with importance-sampled rigid body diffusion Monte Carlo (IS-RBDMC) and
excited state calculations with the projection operator imaginary time spectral
evolution (POITSE) methodology. The ground states are found to be highly
structured, with a gradual build up of two axial rings as N increases to 8.
Analysis of the azimuthal density correlations around the OCS molecule shows
that these rings are quite delocalized for small N values, but become strongly
localized for N \geq 5 . Excited state calculations are made for a range of
total cluster angular momentum values and the rotational energy levels fitted
to obtain effective rotational and distortion constants of the complexed OCS
molecule as a function of cluster size N. Detailed analysis of these
spectroscopic constants indicates that the complexes of OCS with para-hydrogen
have an unusually rich variation in dynamical behavior, with sizes N=1-2
showing near rigid behavior, sizes N=3-4 showing extremely floppy behavior, and
the larger sizes N=5-8 showing more rigid behavior again. The large values of
the distortion constant D obtained for N=3-4 are rationalized in terms of the
coupling between the OCS rotations and the "breathing" mode of the first,
partially filled ring of para-hydrogen molecules.Comment: 26 pages, 11 figures. accepted for publication in the Journal of
Chemical Physic
Snap-8 mercury corrosion and materials research, volume iii topical report, jun. 1960 - dec. 1962
SNAP-8 materials research - mercury corrosion capsule tests of ferritic alloys for mass transfer, stress corrosion, mode of attack, and mechanical propertie
Atomistic Theory of Coherent Spin Transfer between Molecularly Bridged Quantum Dots
Time-resolved Faradary rotation experiments have demonstrated coherent
transfer of electron spin between CdSe colloidal quantum dots coupled by
conjugated molecules. We employ here a Green's function approach, using
semi-empirical tight-binding to treat the nanocrystal Hamiltonian and Extended
Huckel theory to treat the linking molecule Hamiltonian, to obtain the coherent
transfer probabilities from atomistic calculations, without the introduction of
any new parameters. Calculations on 1,4-dithiolbenzene and
1,4-dithiolcyclohexane linked nanocrystals agree qualitatively with experiment
and provide support for a previous transfer Hamiltonian model. We find a
striking dependence on the transfer probabilities as a function of nanocrystal
surface site attachment and linking molecule conformation. Additionally, we
predict quantum interference effects in the coherent transfer probabilities for
2,7-dithiolnaphthalene and 2,6-dithiolnaphthalene linking molecules. We suggest
possible experiments based on these results that would test the coherent,
through-molecule transfer mechanism.Comment: 12 pages, 9 figures. Submitted Phys. Rev.
The Anthropometry of Forest Machine Operators in the Southern USA
Anthropometric dimensions critical to the design of operator workspaces and cab access in grapple skidders were collected from a sample of Southern United States loggers. The data were then compared to existing SAE and ILO anthropometric recommendations and data. Results indicated that southern grapple skidder operators are generally taller in stature, sitting height and seated eye height than the worldwide population measured to determine the SAE and ILO guides. Southern operators are also heavier than subjects measured for the SAE recommendations
Electronic structure of superposition states in flux qubits
Flux qubits, small superconducting loops interrupted by Josephson junctions,
are successful realizations of quantum coherence for macroscopic variables.
Superconductivity in these loops is carried by --
electrons, which has been interpreted as suggesting that coherent
superpositions of such current states are macroscopic superpositions analogous
to Schr\"odinger's cat. We provide a full microscopic analysis of such qubits,
from which the macroscopic quantum description can be derived. This reveals
that the number of microscopic constituents participating in superposition
states for experimentally accessible flux qubits is surprisingly but not
trivially small. The combination of this relatively small size with large
differences between macroscopic observables in the two branches is seen to
result from the Fermi statistics of the electrons and the large disparity
between the values of superfluid and Fermi velocity in these systems.Comment: Minor cosmetic changes. Published version
Fatigue Investigation of Full-scale Transport-airplane Wings : Summary of Constant-amplitude Tests Through 1953
Effects of Noisy Oracle on Search Algorithm Complexity
Grover's algorithm provides a quadratic speed-up over classical algorithms
for unstructured database or library searches. This paper examines the
robustness of Grover's search algorithm to a random phase error in the oracle
and analyzes the complexity of the search process as a function of the scaling
of the oracle error with database or library size. Both the discrete- and
continuous-time implementations of the search algorithm are investigated. It is
shown that unless the oracle phase error scales as O(N^(-1/4)), neither the
discrete- nor the continuous-time implementation of Grover's algorithm is
scalably robust to this error in the absence of error correction.Comment: 16 pages, 4 figures, submitted to Phys. Rev.
Quantum phases of dipolar rotors on two-dimensional lattices
The quantum phase transitions of dipoles confined to the vertices of two
dimensional (2D) lattices of square and triangular geometry is studied using
path integral ground state quantum Monte Carlo (PIGS). We analyze the phase
diagram as a function of the strength of both the dipolar interaction and a
transverse electric field. The study reveals the existence of a class of
orientational phases of quantum dipolar rotors whose properties are determined
by the ratios between the strength anisotropic dipole-dipole interaction, the
strength of the applied transverse field, and the rotational constant. For the
triangular lattice, the generic orientationally disordered phase found at zero
and weak values of both dipolar interaction strength and applied field, is
found to show a transition to a phase characterized by net polarization in the
lattice plane as the strength of the dipole-dipole interaction is increased,
independent of the strength of the applied transverse field, in addition to the
expected transition to a transverse polarized phase as the electric field
strength increases. The square lattice is also found to exhibit a transition
from a disordered phase to an ordered phase as the dipole-dipole interaction
strength is increased, as well as the expected transition to a transverse
polarized phase as the electric field strength increases. In contrast to the
situation with a triangular lattice, on square lattices the ordered phase at
high dipole-dipole interaction strength possesses a striped ordering. The
properties of these quantum dipolar rotor phases are dominated by the
anisotropy of the interaction and provide useful models for developing quantum
phases beyond the well-known paradigms of spin Hamiltonian models, realizing in
particular a novel physical realization of a quantum rotor-like Hamiltonian
that possesses an anisotropic long range interaction.Comment: Updated credit line and changed line spacin
Molecular Mechanics Simulations and Improved Tight-binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment
We present molecular mechanics {and spectroscopic} calculations on prototype
artificial light harvesting systems consisting of chromophores attached to a
tobacco mosaic virus (TMV) protein scaffold. These systems have been
synthesized and characterized spectroscopically, but information about the
microscopic configurations and geometry of these TMV-templated chromophore
assemblies is largely unknown. We use a Monte Carlo conformational search
algorithm to determine the preferred positions and orientations of two
chromophores, Coumarin 343 together with its linker, and Oregon Green 488, when
these are attached at two different sites (104 and 123) on the TMV protein. The
resulting geometric information shows that the extent of disorder and
aggregation properties, and therefore the optical properties of the
TMV-templated chromophore assembly, are highly dependent on the choice of
chromophores and protein site to which they are bound. We used the results of
the conformational search as geometric parameters together with an improved
tight-binding Hamiltonian to simulate the linear absorption spectra and compare
with experimental spectral measurements. The ideal dipole approximation to the
Hamiltonian is not valid since the distance between chromophores can be very
small. We found that using the geometries from the conformational search is
necessary to reproduce the features of the experimental spectral peaks
Long-range energy transport in photosystem II.
We simulate the long-range inter-complex electronic energy transfer in photosystem II-from the antenna complex, via a core complex, to the reaction center-using a non-Markovian (ZOFE) quantum master equation description that allows the electronic coherence involved in the energy transfer to be explicitly included at all length scales. This allows us to identify all locations where coherence is manifested and to further identify the pathways of the energy transfer in the full network of coupled chromophores using a description based on excitation probability currents. We investigate how the energy transfer depends on the initial excitation-localized, coherent initial excitation versus delocalized, incoherent initial excitation-and find that the overall energy transfer is remarkably robust with respect to such strong variations of the initial condition. To explore the importance of vibrationally enhanced transfer and to address the question of optimization in the system parameters, we systematically vary the strength of the coupling between the electronic and the vibrational degrees of freedom. We find that the natural parameters lie in a (broad) region that enables optimal transfer efficiency and that the overall long-range energy transfer on a ns time scale appears to be very robust with respect to variations in the vibronic coupling of up to an order of magnitude. Nevertheless, vibrationally enhanced transfer appears to be crucial to obtain a high transfer efficiency, with the latter falling sharply for couplings outside the optimal range. Comparison of our full quantum simulations to results obtained with a "classical" rate equation based on a modified-Redfield/generalized-Förster description previously used to simulate energy transfer dynamics in the entire photosystem II complex shows good agreement for the overall time scales of excitation energy transport
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