Image-charge induced localization of molecular orbitals at metal-molecule interfaces: Self-consistent GW calculations

Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semi-empirical model describing a $\pi$-conjugated molecular wire in contact with a metal surface. We find that image charge effects pull the frontier molecular orbitals toward the metal surface while orbitals with higher or lower energy are pushed away. This affects both the size of the energetic image charge shifts and the coupling of the individual orbitals to the metal substrate. Full diagonalization of the QP equation and, to some extent, self-consistency in the GW self-energy, is important to describe the effect which is not captured by standard density functional theory or Hartree-Fock. These results should be important for the understanding and theoretical modeling of electron transport across metal-molecule interfaces.Comment: 7 pages, 6 figure

Efficient quantum transport simulation for bulk graphene heterojunctions

The quantum transport formalism based on tight-binding models is known to be powerful in dealing with a wide range of open physical systems subject to external driving forces but is, at the same time, limited by the memory requirement's increasing with the number of atomic sites in the scattering region. Here we demonstrate how to achieve an accurate simulation of quantum transport feasible for experimentally sized bulk graphene heterojunctions at a strongly reduced computational cost. Without free tuning parameters, we show excellent agreement with a recent experiment on Klein backscattering [A. F. Young and P. Kim, Nature Phys. 5, 222 (2009)].Comment: 5 pages, 3 figure

A sensitive survey for 13CO, CN, H2CO and SO in the disks of T Tauri and Herbig Ae stars

We use the IRAM 30-m telescope to perform a sensitive search for CN N=2-1 in 42 T Tauri or Herbig Ae systems located mostly in the Taurus-Auriga region. $^{13}$CO J=2-1 is observed simultaneously to indicate the level of confusion with the surrounding molecular cloud. The bandpass also contains two transitions of ortho-H$_2$CO, one of SO and the C$^{17}$O J=2-1 line which provide complementary information on the nature of the emission. While $^{13}$CO is in general dominated by residual emission from the cloud, CN exhibits a high disk detection rate $> 50$% in our sample. We even report CN detection in stars for which interferometric searches failed to detect $^{12}$CO, presumably because of obscuration by a foreground, optically thick, cloud. Comparison between CN and o-H$_2$CO or SO line profiles and intensities divide the sample in two main categories. Sources with SO emission are bright and have strong H$_2$CO emission, leading in general to [H$_2$CO/CN]$> 0.5$. Furthermore, their line profiles, combined with a priori information on the objects, suggest that the emission is coming from outflows or envelopes rather than from a circumstellar disk. On the other hand, most sources have [H$_2$CO/CN]$< 0.3$, no SO emission, and some of them exhibit clear double-peaked profiles characteristics of rotating disks. In this second category, CN is likely tracing the proto-planetary disks. From the line flux and opacity derived from the hyperfine ratios, we constrain the outer radii of the disks, which range from 300 to 600 AU. The overall gas disk detection rate (including all molecular tracers) is $\sim 68$, and decreases for fainter continuum sources. This study shows that gas disks, like dust disks, are ubiquitous around young PMS stars in regions of isolated star formation, and that a large fraction of them have $R > 300$ AU.Comment: 31 pages (including 59 figures

Different control strategies for a yeast fermentation bioreactor

Biological systems are usually highly sensitive to process conditions variations, such as temperature, pH, substrate concentration. For this reason, it is important to adequately control and monitor the process in order to guaranteeing product quality while maintaining adequate performance and productivity. The production of ethanol by fermentation is certainly one of the most important industrial bioprocesses, being ethanol an alternative source of energy. For this reason, valuable models of this process based on different kinetic considerations are available in literature, and they can be considered a valid benchmark to investigate control system and estimation techniques for biological reactors. Three different control strategies have been analysed: direct reactor temperature control, cascade control where the primary loop uses delayed ethanol measurements, and 2x2 control system with inferential control for the product concentration. The proposed configurations have been compared at different operating conditions and results show that the use of the inferential control is the most effective in case of severe disturbances

A geometric observer-assisted approach to tailor state estimation in a bioreactor for ethanol production

In this work, a systematic approach based on the geometric observer is proposed to design a model-based soft sensor, which allows the estimation of quality indexes in a bioreactor. The study is focused on the structure design problem where the set of innovated states has to be chosen. On the basis of robust exponential estimability arguments, it is found that it is possible to distinguish all the unmeasured states if temperature and dissolved oxygen concentration measurements are combined with substrate concentrations. The proposed estimator structure is then validated through numerical simulation considering two different measurement processor algorithms: the geometric observer and the extended Kalman filter

Model 1738 tape recorder/reproducer. general test requirements

Test requirements of tape recorder for Mariner progra