248 research outputs found
Thermo-elasticity for anisotropic media in higher dimensions
In this note we develop tools to study the Cauchy problem for the system of
thermo-elasticity in higher dimensions. The theory is developed for general
homogeneous anisotropic media under non-degeneracy conditions.
For degenerate cases a method of treatment is sketched and for the cases of
cubic media and hexagonal media detailed studies are provided.Comment: 33 pages, 5 figure
Relaxation energies and excited state structures of poly(para-phenylene)
We investigate the relaxation energies and excited state geometries of the
light emitting polymer, poly(para-phenylene). We solve the
Pariser-Parr-Pople-Peierls model using the density matrix renormalization group
method. We find that the lattice relaxation of the dipole-active
state is quite different from that of the state and the
dipole-inactive state. In particular, the state is
rather weakly coupled to the lattice and has a rather small relaxation energy
ca. 0.1 eV. In contrast, the and states are strongly
coupled with relaxation energies of ca. 0.5 and ca. 1.0 eV, respectively. By
analogy to linear polyenes, we argue that this difference can be understood by
the different kind of solitons present in the , and
states. The difference in relaxation energies of the
and states accounts for approximately one-third of the exchange
gap in light-emitting polymers.Comment: Submitted to Physical Review
Rebuttal related to “Traits and Stress: Keys to identify community effects of low levels of toxicants in test systems” by Liess and Beketov (2011)
Theory of nonlinear optical properties of phenyl-substituted polyacetylenes
In this paper we present a theoretical study of the third-order nonlinear
optical properties of poly(diphenyl)polyacetylene (PDPA) pertaining to the
third-harmonic-generation (THG) process. We study the aforesaid process in
PDPA's using both the independent electron Hueckel model, as well as
correlated-electron Pariser-Parr-Pople (P-P-P) model. The P-P-P model based
calculations were performed using various configuration interaction (CI)
methods such as the the multi-reference-singles-doubles CI (MRSDCI), and the
quadruples-CI (QCI) methods, and the both longitudinal and the transverse
components of third-order susceptibilities were computed. The Hueckel model
calculations were performed on oligo-PDPA's containing up to fifty repeat
units, while correlated calculations were performed for oligomers containing up
to ten unit cells. At all levels of theory, the material exhibits highly
anisotropic nonlinear optical response, in keeping with its structural
anisotropy. We argue that the aforesaid anisotropy can be divided over two
natural energy scales: (a) the low-energy response is predominantly
longitudinal and is qualitatively similar to that of polyenes, while (b) the
high-energy response is mainly transverse, and is qualitatively similar to that
of trans-stilbene.Comment: 13 pages, 7 figures (included), to appear in Physical Review B (April
15, 2004
Toward a stoichiometric framework for evolutionary biology. Oikos
2005. Toward a stoichiometric framework for evolutionary biology. Á/ Oikos 109: 6 Á/17. Ecological stoichiometry, the study of the balance of energy and materials in living systems, may serve as a useful synthetic framework for evolutionary biology. Here, we review recent work that illustrates the power of a stoichiometric approach to evolution across multiple scales, and then point to important open questions that may chart the way forward in this new field. At the molecular level, stoichiometry links hereditary changes in the molecular composition of organisms to key phenotypic functions. At the level of evolutionary ecology, a simultaneous focus on the energetic and material underpinnings of evolutionary tradeoffs and transactions highlights the relationship between the cost of resource acquisition and the functional consequences of biochemical composition. At the macroevolutionary level, a stoichiometric perspective can better operationalize models of adaptive radiation and escalation, and elucidate links between evolutionary innovation and the development of global biogeochemical cycles. Because ecological stoichiometry focuses on the interaction of energetic and multiple material currencies, it should provide new opportunities for coupling evolutionary dynamics across scales from genomes to the biosphere
Traits and stress: keys to identify community effects of low levels of toxicants in test systems
Community effects of low toxicant concentrations are obscured by a multitude of confounding factors. To resolve this issue for community test systems, we propose a trait-based approach to detect toxic effects. An experiment with outdoor stream mesocosms was established 2-years before contamination to allow the development of biotic interactions within the community. Following pulse contamination with the insecticide thiacloprid, communities were monitored for additional 2 years to observe long-term effects. Applying a priori ecotoxicological knowledge species were aggregated into trait-based groups that reflected stressor-specific vulnerability of populations to toxicant exposure. This reduces inter-replicate variation that is not related to toxicant effects and enables to better link exposure and effect. Species with low intrinsic sensitivity showed only transient effects at the highest thiacloprid concentration of 100 μg/l. Sensitive multivoltine species showed transient effects at 3.3 μg/l. Sensitive univoltine species were affected at 0.1 μg/l and did not recover during the year after contamination. Based on these results the new indicator SPEARmesocosm was calculated as the relative abundance of sensitive univoltine taxa. Long-term community effects of thiacloprid were detected at concentrations 1,000 times below those detected by the PRC (Principal Response Curve) approach. We also found that those species, characterised by the most vulnerable trait combination, that were stressed were affected more strongly by thiacloprid than non-stressed species. We conclude that the grouping of species according to toxicant-related traits enables identification and prediction of community response to low levels of toxicants and that additionally the environmental context determines species sensitivity to toxicants
Interspecific competition delays recovery of Daphnia spp. populations from pesticide stress
Xenobiotics alter the balance of competition between species and induce shifts in community composition. However, little is known about how these alterations affect the recovery of sensitive taxa. We exposed zooplankton communities to esfenvalerate (0.03, 0.3, and 3 μg/L) in outdoor microcosms and investigated the long-term effects on populations of Daphnia spp. To cover a broad and realistic range of environmental conditions, we established 96 microcosms with different treatments of shading and periodic harvesting. Populations of Daphnia spp. decreased in abundance for more than 8 weeks after contamination at 0.3 and 3 μg/L esfenvalerate. The period required for recovery at 0.3 and 3 μg/L was more than eight and three times longer, respectively, than the recovery period that was predicted on the basis of the life cycle of Daphnia spp. without considering the environmental context. We found that the recovery of sensitive Daphnia spp. populations depended on the initial pesticide survival and the related increase of less sensitive, competing taxa. We assert that this increase in the abundance of competing species, as well as sub-lethal effects of esfenvalerate, caused the unexpectedly prolonged effects of esfenvalerate on populations of Daphnia spp. We conclude that assessing biotic interactions is essential to understand and hence predict the effects and recovery from toxicant stress in communities
Electron correlation effects in electron-hole recombination in organic light-emitting diodes
We develop a general theory of electron--hole recombination in organic light
emitting diodes that leads to formation of emissive singlet excitons and
nonemissive triplet excitons. We briefly review other existing theories and
show how our approach is substantively different from these theories. Using an
exact time-dependent approach to the interchain/intermolecular charge-transfer
within a long-range interacting model we find that, (i) the relative yield of
the singlet exciton in polymers is considerably larger than the 25% predicted
from statistical considerations, (ii) the singlet exciton yield increases with
chain length in oligomers, and, (iii) in small molecules containing nitrogen
heteroatoms, the relative yield of the singlet exciton is considerably smaller
and may be even close to 25%. The above results are independent of whether or
not the bond-charge repulsion, X_perp, is included in the interchain part of
the Hamiltonian for the two-chain system. The larger (smaller) yield of the
singlet (triplet) exciton in carbon-based long-chain polymers is a consequence
of both its ionic (covalent) nature and smaller (larger) binding energy. In
nitrogen containing monomers, wavefunctions are closer to the noninteracting
limit, and this decreases (increases) the relative yield of the singlet
(triplet) exciton. Our results are in qualitative agreement with
electroluminescence experiments involving both molecular and polymeric light
emitters. The time-dependent approach developed here for describing
intermolecular charge-transfer processes is completely general and may be
applied to many other such processes.Comment: 19 pages, 11 figure
A theoretical investigation of the low lying electronic structure of poly(p-phenylene vinylene)
The two-state molecular orbital model of the one-dimensional phenyl-based
semiconductors is applied to poly(p-phenylene vinylene). The energies of the
low-lying excited states are calculated using the density matrix
renormalization group method. Calculations of both the exciton size and the
charge gap show that there are both Bu and Ag excitonic levels below the band
threshold. The energy of the 1Bu exciton extrapolates to 2.60 eV in the limit
of infinite polymers, while the energy of the 2Ag exciton extrapolates to 2.94
eV. The calculated binding energy of the 1Bu exciton is 0.9 eV for a 13
phenylene unit chain and 0.6 eV for an infinite polymer. This is expected to
decrease due to solvation effects. The lowest triplet state is calculated to be
at ca. 1.6 eV, with the triplet-triplet gap being ca. 1.6 eV. A comparison
between theory, and two-photon absorption and electroabsorption is made,
leading to a consistent picture of the essential states responsible for most of
the third-order nonlinear optical properties. An interpretation of the
experimental nonlinear optical spectroscopies suggests an energy difference of
ca. 0.4 eV between the vertical energy and ca. 0.8 eV between the relaxed
energy, of the 1Bu exciton and the band gap, respectively.Comment: LaTeX, 19 pages, 7 eps figures included using epsf. To appear in
Physical Review B, 199
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