Two-Dimensional Spectroscopy of Extended Molecular Systems: Applications to Energy Transport and Relaxation in an α-Helix

A simulation study of the coupled dynamics of amide I and amide II vibrations in an α-helix dissolved in water shows that two-dimensional (2D) infrared spectroscopy may be used to disentangle the energy transport along the helix through each of these modes from the energy relaxation between them. Time scales for both types of processes are obtained. Using polarization-dependent 2D spectroscopy is an important ingredient in the method we propose. The method may also be applied to other two-band systems, both in the infrared (collective vibrations) and the visible (excitons) parts of the spectrum.

Finite Element Flow Simulations of the EUROLIFT DLR-F11 High Lift Configuration

This paper presents flow simulation results of the EUROLIFT DLR-F11 multi-element wing configuration, obtained with a highly scalable finite element solver, PHASTA. This work was accomplished as a part of the 2nd high lift prediction workshop. In-house meshes were constructed with increasing mesh density for analysis. A solution adaptive approach was used as an alternative and its effectiveness was studied by comparing its results with the ones obtained with other meshes. Comparisons between the numerical solution obtained with unsteady RANS turbulence model and available experimental results are provided for verification and discussion. Based on the observations, future direction for adaptive research and simulations with higher fidelity turbulence models is outlined.Comment: 52nd Aerospace Sciences Meetin

Domain wall structure in magnetic bilayers with perpendicular anisotropy

We study the magnetic domain wall structure in magnetic bilayers (two ultrathin ferromagnetic layers separated by a non magnetic spacer) with perpendicular magnetization. Combining magnetic force and ballistic electron emission microscopies, we are able to reveal the details of the magnetic structure of the wall with a high spatial accuracy. In these layers, we show that the classical Bloch wall observed in single layers transforms into superposed N\'eel walls due to the magnetic coupling between the ferromagnetic layers. Quantitative agreement with micromagnetic calculations is achieved.Comment: Author adresses AB, SR, JM and AT: Laboratoire de Physique des Solides, CNRS, Universit\'e Paris Sud, UMR 8502, 91405 Orsay Cedex, France ML : Laboratoire PMTM, Institut Galil\'ee, CNRS, Universit\'e Paris-13, UPR 9001, 93430 Villetaneuse, Franc

Neural mechanisms of resistance to peer influence in early adolescence

During the shift from a parent-dependent child to a fully autonomous adult, peers take on a significant role in shaping the adolescent’s behaviour. Peer-derived influences are not always positive, however. Here we explore neural correlates of inter-individual differences in the probability of resisting peer influence in early adolescence. Using functional magnetic-resonance imaging (fMRI), we found striking differences between 10-year old children with high and low resistance to peer influence in their brain activity during observation of angry hand-movements and angry facial expressions: compared with subjects with low resistance to peer influence, individuals with high resistance showed a highly coordinated brain activity in neural systems underlying perception of action and decision making. These findings suggest that the probability of resisting peer influence depends on neural interactions during observation of emotion-laden actions

Bond breaking in vibrationally excited methane on transition metal catalysts

The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational energy range from 32 up to 128 kJ/mol we find that initial vibrational excitations enhance the transfer of translational energy towards vibrational energy and increase the accessibility of the entrance channel for dissociation. Our simulations predict that initial vibrational excitations of the asymmetrical stretch (nu_3) and especially the symmetrical stretch (nu_1) modes will give the highest enhancement of the dissociation probability of methane.Comment: 4 pages REVTeX, 2 figures (eps), to be published in Phys. Rev. B. (See also arXiv:physics.chem-ph/0003031). Journal version at http://publish.aps.org/abstract/PRB/v61/p1565

An EPTAS for Scheduling on Unrelated Machines of Few Different Types

In the classical problem of scheduling on unrelated parallel machines, a set of jobs has to be assigned to a set of machines. The jobs have a processing time depending on the machine and the goal is to minimize the makespan, that is the maximum machine load. It is well known that this problem is NP-hard and does not allow polynomial time approximation algorithms with approximation guarantees smaller than $1.5$ unless P$=$NP. We consider the case that there are only a constant number $K$ of machine types. Two machines have the same type if all jobs have the same processing time for them. This variant of the problem is strongly NP-hard already for $K=1$. We present an efficient polynomial time approximation scheme (EPTAS) for the problem, that is, for any $\varepsilon > 0$ an assignment with makespan of length at most $(1+\varepsilon)$ times the optimum can be found in polynomial time in the input length and the exponent is independent of $1/\varepsilon$. In particular we achieve a running time of $2^{\mathcal{O}(K\log(K) \frac{1}{\varepsilon}\log^4 \frac{1}{\varepsilon})}+\mathrm{poly}(|I|)$, where $|I|$ denotes the input length. Furthermore, we study three other problem variants and present an EPTAS for each of them: The Santa Claus problem, where the minimum machine load has to be maximized; the case of scheduling on unrelated parallel machines with a constant number of uniform types, where machines of the same type behave like uniformly related machines; and the multidimensional vector scheduling variant of the problem where both the dimension and the number of machine types are constant. For the Santa Claus problem we achieve the same running time. The results are achieved, using mixed integer linear programming and rounding techniques

Network theory approach for data evaluation in the dynamic force spectroscopy of biomolecular interactions

Investigations of molecular bonds between single molecules and molecular complexes by the dynamic force spectroscopy are subject to large fluctuations at nanoscale and possible other aspecific binding, which mask the experimental output. Big efforts are devoted to develop methods for effective selection of the relevant experimental data, before taking the quantitative analysis of bond parameters. Here we present a methodology which is based on the application of graph theory. The force-distance curves corresponding to repeated pulling events are mapped onto their correlation network (mathematical graph). On these graphs the groups of similar curves appear as topological modules, which are identified using the spectral analysis of graphs. We demonstrate the approach by analyzing a large ensemble of the force-distance curves measured on: ssDNA-ssDNA, peptide-RNA (system from HIV1), and peptide-Au surface. Within our data sets the methodology systematically separates subgroups of curves which are related to different intermolecular interactions and to spatial arrangements in which the molecules are brought together and/or pulling speeds. This demonstrates the sensitivity of the method to the spatial degrees of freedom, suggesting potential applications in the case of large molecular complexes and situations with multiple binding sites

Detection of Emission from the CN Radical in the Cloverleaf Quasar at z=2.56

We report the detection of CN(N=3-2) emission towards the Cloverleaf quasar (z=2.56) based on observations with the IRAM Plateau de Bure Interferometer. This is the first clear detection of emission from this radical at high redshift. CN emission is a tracer of dense molecular hydrogen gas (n(H2) > 10^4 cm^{-3}) within star-forming molecular clouds, in particular in regions where the clouds are affected by UV radiation. The HCN/CN intensity ratio can be used as a diagnostic for the relative importance of photodissociation regions (PDRs) in a source, and as a sensitive probe of optical depth, the radiation field, and photochemical processes. We derive a lensing-corrected CN(N=3-2) line luminosity of L'(CN(3-2) = (4.5 +/- 0.5) x 10^9 K km/s pc^2. The ratio between CN luminosity and far-infrared luminosity falls within the scatter of the same relationship found for low-z (ultra-) luminous infrared galaxies. Combining our new results with CO(J=3-2) and HCN(J=1-0) measurements from the literature and assuming thermal excitation for all transitions, we find a CO/CN luminosity ratio of 9.3 +/- 1.9 and a HCN/CN luminosity ratio of 0.95 +/- 0.15. However, we find that the CN(N=3-2) line is likely only subthermally excited, implying that those ratios may only provide upper limits for the intrinsic 1-0 line luminosity ratios. We conclude that, in combination with other molecular gas tracers like CO, HCN, and HCO+, CN is an important probe of the physical conditions and chemical composition of dense molecular environments at high redshift.Comment: 6 pages, 5 figures, 1 table, to appear in ApJ (accepted May 23, 2007