An extension of the nonadiabatic quantum molecular dynamics approach is presented to account for electron-nuclear correlations in the dynamics of atomic many-body systems. The method combines electron dynamics described within time-dependent density-functional or Hartree-Fock theory with trajectory-surface-hopping dynamics for the nuclei, allowing us to take into account explicitly a possible external laser field. As a case study, a model system of H++H collisions is considered where full quantum-mechanical calculations are available for comparison. For this benchmark system the extended surface-hopping scheme exactly reproduces the full quantum results. Future applications are briefly outlined.

It is far from conclusive what distinguishes the inattentive (ADD) and the combined (ADHD-C) subtype of ADHD on the neuronal level. Theoretical considerations suggest that especially interval timing processes may dissociate these subtypes from each other. Combining high-density EEG recordings with source localization analyses, we examine whether there are ADHD-subtype specific modulations of neurophysiological processes subserving interval timing in matched groups of ADD (n = 16), ADHD-C (n = 16) and controls (n = 16). Patients with ADD and ADHD-C show deficits in interval timing, which was correlated with the degree of inattention in ADD patients. Compared to healthy controls, patients with ADHD-C display a somewhat weaker, yet consistent response preparation process (contingent negative variation, CNV). In patients with ADD, the early CNV is interrupted, indicating an oscillatory disruption of the interval timing process. This is associated with activations in the supplemental motor areas and the middle frontal gyrus. Patients with ADD display adequate feedback learning mechanisms (feedback-related negativity, FRN), which is not the case in patients with ADHD-C. The results suggest that altered pacemaker-accumulation processes in medial frontal structures distinguish the ADD from the ADHD-C subtype. Particularly in patients with ADD phasic interruptions of preparatory neurophysiological processes are evident, making this a possible diagnostic feature.

Habituation is a filter that optimizes the processing of information by our brain in all sensory modalities. It results in an unconscious reduced responsiveness to continuous or repetitive stimulation. In olfaction, the main question is whether habituation works the same way for any odorant or whether we habituate differently to each odorant? In particular, whether chemical, physical or perceptual cues can limit or increase habituation. To test this, the odour intensity of 32 odorants differing in physicochemical characteristics was rated by 58 participants continuously during 120s. Each odorant was delivered at a constant concentration. Results showed odorants differed significantly in habituation, highlighting the multifactoriality of habituation. Additionally habituation was predicted from 15 physico-chemical and perceptual characteristics of the odorants. The analysis highlighted the importance of trigeminality which is highly correlated to intensity and pleasantness. The vapour pressure, the molecular weight, the Odor Activity Value (OAV) and the number of double bonds mostly contributed to the modulation of habituation. Moreover, length of the carbon chain, number of conformers and hydrophobicity contributed to a lesser extent to the modulation of habituation. These results highlight new principles involved in the fundamental process of habituation, notably trigeminality and the physicochemical characteristics associated.

The clinical diagnostics of olfactory dysfunction in children turns out to be challenging due to low attention span, insufficient linguistic development and lack of odor experiences. Several smell tests have been developed for adults. Most of these examinations take a relatively long time and require a high level of concentration. Therefore, the aim of the current study was to evaluate an odor discrimination and olfactory threshold test using the frequently used “Sniffin’ Sticks” in children and adolescents in a simplified two-alternative-forced-choice version (2AFC) and compare it to the original three-alternative-forced-choice test (3AFC). One-hundred-twenty-one healthy participants aged between 5 and 17 years took part in this study. Within each of the two sessions participants underwent olfactory testing using the modified 2AFC as well as the standard 3AFC method. A better test-retest reliability was achieved using the original 3AFC method compared to the modified 2AFC. This was true for the odor discrimination as well as the olfactory threshold. Age had a significant influence on both tests, which should be considered when testing young children. We discuss these findings with relation to the existing norms and recommend using the 3AFC version due to a better test-retest reliability to measure olfactory function in children.

There have recently been considerable advances in our understanding of the neuronal mechanisms underlying multitasking, but the role of multimodal integration for this faculty has remained rather unclear. We examined this issue by comparing different modality combinations in a multitasking (stop-change) paradigm. In-depth neurophysiological analyses of event-related potentials (ERPs) were conducted to complement the obtained behavioral data. Specifically, we applied signal decomposition using second order blind identification (SOBI) to the multi-subject ERP data and source localization. We found that both general multimodal information integration and modality-specific aspects (potentially related to task difficulty) modulate behavioral performance and associated neurophysiological correlates. Simultaneous multimodal input generally increased early attentional processing of visual stimuli (i.e. P1 and N1 amplitudes) as well as measures of cognitive effort and conflict (i.e. central P3 amplitudes). Yet, tactile-visual input caused larger impairments in multitasking than audio-visual input. General aspects of multimodal information integration modulated the activity in the premotor cortex (BA 6) as well as different visual association areas concerned with the integration of visual information with input from other modalities (BA 19, BA 21, BA 37). On top of this, differences in the specific combination of modalities also affected performance and measures of conflict/effort originating in prefrontal regions (BA 6).

During tissue invasion individual tumor cells exhibit two interconvertible migration modes, namely mesenchymal and amoeboid migration. The cellular microenvironment triggers the switch between both modes, thereby allowing adaptation to dynamic conditions. It is, however, unclear if this amoeboid-mesenchymal migration plasticity contributes to a more effective tumor invasion. We address this question with a mathematical model, where the amoeboid-mesenchymal migration plasticity is regulated in response to local extracellular matrix resistance. Our numerical analysis reveals that extracellular matrix structure and presence of a chemotactic gradient are key determinants of the model behavior. Only in complex microenvironments, if the extracellular matrix is highly heterogeneous and a chemotactic gradient directs migration, the amoeboid-mesenchymal migration plasticity allows a more widespread invasion compared to the non-switching amoeboid and mesenchymal modes. Importantly, these specific conditions are characteristic for in vivo tumor invasion. Thus, our study suggests that in vitro systems aiming at unraveling the underlying molecular mechanisms of tumor invasion should take into account the complexity of the microenvironment by considering the combined effects of structural heterogeneities and chemical gradients on cell migration.

The ability of humans to discriminate enantiomeric odour pairs is substance –specific. Current literature suggests that psychophysical discrimination of odour enantiomers mainly depends on the peripheral processing at the level of the olfactory sensory neurons (OSN). To study the influence of central processing in discrimination, we investigated differences in the electrophysiological responses to psychophysically indistinguishable (+)- and (−)- rose oxide enantiomers at peripheral and central-nervous levels in humans. We recorded the electro-olfactogram (EOG) from the olfactory epithelium and the EEG-derived olfactory event-related potentials (OERP). Results from a psychophysical three alternative forced choice test indicated indistinguishability of the two odour enantiomers. In a total of 19 young participants EOG could be recorded in 74 and OERP in 95% of subjects. Significantly different EOG amplitudes and latencies were recorded in response to the 2 stimuli. However, no such differences in amplitude or latency emerged for the OERP. In conclusion, although the pair of enantiomer could be discriminated at a peripheral level this did not lead to a central-nervous/cognitive differentiation of the two stimuli.

Polymer brush patterns were prepared by a combination of electron beam induced damage in self-assembled monolayers (SAMs), creating a stable carbonaceous deposit, and consecutive self-initiated photografting and photopolymerization (SIPGP). This newly applied technique, reactive writing (RW), is investigated with 1H,1H,2H,2H-perfluorooctyltriethoxysilane SAM (PF-SAM) on silicon oxide, which, when modified by RW, can be selectively functionalized by SIPGP. With the monomer N,N-dimethylaminoethyl methacrylate (DMAEMA), we demonstrate the straightforward formation of polymer brush gradients and single polymer lines of sub-100 nm lateral dimensions, with high contrast to the PF-SAM background. The lithography parameters acceleration voltage, irradiation dose, beam current and dwell time were systematically varied to identify the optimal conditions for the maximum conversion of the SAM into a carbonaceous deposit. The results of this approach were compared to patterns prepared by carbon templating (CT) under analogous conditions, revealing a dwell time dependency, which differs from earlier reports. This new technique expands the range of CT by giving the opportunity to not only vary the chemistry of the created polymer patterns with monomer choice but also vary the chemistry of the surrounding substrate.

Self-assembled microsphere monolayers (SMMs) hold significant promise for micro- and nanopatterning. Here we exploit, for the first time, SMMs as stamps for microcontact printing (μCP) and demonstrate this to fabricate patterned initiator templates that can subsequently be amplified into polymer brushes by surface initiated atom transfer radical polymerization (SI-ATRP). SMM stamps avoid the need for expensive and sophisticated instrumentation in pattern generation, and provide a broad range of accessible surface chemistries and pitch size control.

We present a mean field model for a mixture of AB diblock-copolymers and A-block selective nanoparticles confined between two identical non-selective walls. A horizontally symmetric lamellar structure of the nanocomposite is considered where nanoparticles are allowed to segregate between the polymer–wall interfaces. For a fixed value of wall separation, we study changes in the free energy as a function of the number of lamellar layers and the amount of nanoparticle uptake in the A-phase denoted by y = ϕx with 0 ≤ x ≤ 1 for a given value of ϕ, where ϕ is the overall nanoparticle volume fraction. The absorption isotherm for nanoparticle uptake in the A-phase as a function of ϕ shows saturation beyond a threshold value ϕs, and the optimal value of uptake y increases with increasing strength of monomer–nanoparticle attractive interaction. Increasing ϕ above ϕs produces a decrease in the optimal number of lamellar layers which is related to a jump-like transition of the chain extension. The effect of varying film thickness is also studied. By considering A-block selective walls we also investigated a wetting transition of the copolymer film and found the transition to be discontinuous. A corresponding phase diagram is constructed. / Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.