Multiscale non-adiabatic dynamics with radiative decay, case study on the post-ionization fragmentation of rare-gas tetramers

In this supplementary material, we recollect, for reader's convenience, the general scheme of suggested multiscale model (Sec. 1), and basic informations about approaches used for pilot study: a detailed description of the interaction model (Sec. 2) and dynamical methods used for the dark dynamics step (Sec. 3) reported previously in two preceding studies [1, 2]. In addition, a detailed description of the treatment of radiative processes is also given (Sec. 4).Comment: supplementary material for parent paper; 9 pages, 1 figure; corrected formulae and misleading notation in Sec.4 (pages 7 and 8

Haar expectations of ratios of random characteristic polynomials

We compute Haar ensemble averages of ratios of random characteristic polynomials for the classical Lie groups K = O(N), SO(N), and USp(N). To that end, we start from the Clifford-Weyl algebera in its canonical realization on the complex of holomorphic differential forms for a C-vector space V. From it we construct the Fock representation of an orthosymplectic Lie superalgebra osp associated to V. Particular attention is paid to defining Howe's oscillator semigroup and the representation that partially exponentiates the Lie algebra representation of sp in osp. In the process, by pushing the semigroup representation to its boundary and arguing by continuity, we provide a construction of the Shale-Weil-Segal representation of the metaplectic group. To deal with a product of n ratios of characteristic polynomials, we let V = C^n \otimes C^N where C^N is equipped with its standard K-representation, and focus on the subspace of K-equivariant forms. By Howe duality, this is a highest-weight irreducible representation of the centralizer g of Lie(K) in osp. We identify the K-Haar expectation of n ratios with the character of this g-representation, which we show to be uniquely determined by analyticity, Weyl group invariance, certain weight constraints and a system of differential equations coming from the Laplace-Casimir invariants of g. We find an explicit solution to the problem posed by all these conditions. In this way we prove that the said Haar expectations are expressed by a Weyl-type character formula for all integers N \ge 1. This completes earlier work by Conrey, Farmer, and Zirnbauer for the case of U(N).Comment: LaTeX, 70 pages, Complex Analysis and its Synergies (2016) 2:

Structural changes in water and Ar-water clusters under high pressure

1 pág.; 1 fig.; XXIX International Conference on Photonic, Electronic, and Atomic Collisions (ICPEAC2015); Open Access funded by Creative Commons Atribution Licence 3.0Specific size gas-water clusters are currently receiving considerable attention, as models for inclusion compounds of different type of clathrate hydrates. As model microsolutions they retain many characteristics of the bulk, are theoretically tractable, and can be used to probe the relevant guest/host interactions, as well as to derive and to test intermolecular potentials that can be also used under different thermodynamic conditions.Peer Reviewe

Zum Zusammenhang zwischen Rational-Emotiver Theorie und Attributionstheorie: Irrationale Gedanken als Determinanten depressogener Ursachenzuschreibungen und maladaptiver Emotionen

Die Rational-Emotive Theorie (RET) nach Ellis sowie die Attributionstheorien betrachten Kognitionen als notwendige und hinreichende Bedingungen bestimmter Emotionen. Zudem beinhalten beide Theoriekomplexe spezifische Darstellungen von Kognitionen, die der psychischen Gesundheit abträglich sind: Diese sind in der RET durch irrationale Gedanken („ich muss unbedingt...“) in der Attributionstheorie insbesondere durch den depressogenen Attributionsstil gekennzeichnet. Auf der Grundlage dieser theoretischen Gemeinsamkeiten überprüft eine experimentelle Fragebogenstudie mittels unterschiedlicher Szenarien in permutierten Darbietungen, inwiefern irrational („ich muss unbedingt...“) und rational („ich möchte gerne...“) denkenden Stimuluspersonen unterschiedliche Emotionen, Kausalattributionen und Verhaltensweisen zugeschrieben werden. Es zeigt sich, dass adaptive Emotionen bei rational denkenden und maladaptive Emotionen bei irrational denkenden Personen vermutet werden. Hinsichtlich der Dimensionen Stabilität, Lokation und Globalität ergeben sich für irrational im Unterschied zu den rational Denkenden signifikante und konsistente depressogene Attributionsmuster. Zudem wird bei den irrationalen Denkern tendenziell eine stärkere wahrgenommene Kontrollierbarkeit vermutet. Bezüglich zukünftiger Verhaltensweisen werden überwiegend bei rational denkenden Personen produktive Verhaltensresultate vermutet. Zusätzlich erhobene Einschätzungen bestätigen eine höhere Funktionalität adaptiver Emotionen

Association of a genetic polymorphism (-44 C/G SNP) in the human DEFB1 gene with expression and inducibility of multiple β-defensins in gingival keratinocytes

BACKGROUND: Human β-defensins (hBDs) are antimicrobial peptides with a role in innate immune defense. Our laboratory previously showed that a single nucleotide polymorphism (SNP) in the 5' untranslated region of the hBD1 gene (DEFB1), denoted -44 (rs1800972), is correlated with protection from oral Candida. Because this SNP alters the putative mRNA structure, we hypothesized that it alters hBD1 expression. METHODS: Transfection of reporter constructs and evaluation of antimicrobial activity and mRNA expression levels in keratinocytes from multiple donors were used to evaluate the effect of this SNP on constitutive and induced levels of expression. RESULTS: Transfection of CAT reporter constructs containing the 5' untranslated region showed that the -44 G allele yielded a 2-fold increase in CAT protein compared to other common haplotypes suggesting a cis effect on transcription or translation. The constitutive hBD1 mRNA level in human oral keratinocytes was significantly greater in cells from donors with the -44 GG genotype compared to those with the common CC genotype. Surprisingly, the hBD3 mRNA level as well as antimicrobial activity of keratinocyte extracts also correlated with the -44 G allele. Induced levels of hBD1, hBD2, and hBD3 mRNA were evaluated in keratinocytes challenged with Toll-like receptor 2 and 4 ligands, interleukin-1β, TNFα, and interferon-γ (IFNγ). In contrast to constitutive expression levels, IFNγ-induced keratinocyte hBD1 and hBD3 mRNA expression was significantly greater in cells with the common CC genotype, but there was no clear correlation of genotype with hBD2 expression. CONCLUSION: The DEFB1 -44 G allele is associated with an increase in overall constitutive antimicrobial activity and expression of hBD1 and hBD3 in a manner that is consistent with protection from candidiasis, while the more common C allele is associated with IFNγ inducibility of these β-defensins and is likely to be more protective in conditions that enhance IFNγ expression such as chronic periodontitis. These results suggest a complex relationship between genetics and defensin expression that may influence periodontal health and innate immune responses

Frageformateffekte bei der Beantwortung von Fragebögen: Der Einfluss des gegebenen Zeitrahmens bei offenen Häufigkeitsfragen auf das Antwortverhalten

Empirical research confirms that respondents asked to report behavioral frequencies use formal features of the question format to form their answer: E.g. assessing frequency reports by means of scales is influenced by a tendency towards the middle range of the scale. Therefore literature about questionnaire design recommends the use of open response question formats where the respondent gives a number. At this the question includes a special temporal interval, the answer should be given for. In this study the possible influence of this specified interval is examined. A college sample reported behavioral frequencies of different fields of activities. The temporal interval was manipulated between-subjects (week, month, quarter, semester). A systematic bias could be detected for all items: The shorter the temporal interval the higher the behavioral frequencies reported by the respondents. Recommendations regarding questionnaire design are discussed.Empirische Befunde belegen, dass bei der Erfassung von Verhaltenshäufigkeiten durch Verhaltenshäufigkeiten das Frageformat starke Auswirkungen auf das Antwortverhalten hat: Eine Erfassung mittels Antwortskalen führt beispielsweise aufgrund der Tendenz zur Mitte zu verzerrten Antworten. Die Literatur zum Fragebogendesign empfiehlt daher ein offenes Frageformat, bei dem der Respondent frei eine Zahl angeben kann. Die Frage enthält dabei ein bestimmtes Zeitintervall, für das die Antwort gegeben werden soll. In der vorliegenden Studie wird überprüft, ob dieses Intervall ebenfalls Auswirkung auf die berichtete Verhaltenshäufigkeit hat. Eine studentische Stichprobe berichtete im offenen Frageformat über Verhaltenshäufigkeiten hinsichtlich ihrer sozialen Aktivitäten, der Nutzung universitärer Angebote und ihres Studienalltags. Between-subjects wurden die identischen Fragen mittels unterschiedlicher Zeitintervalle (Woche, Monat, Quartal, Semester) erfasst. Es zeigte sich für alle Items ein konsistenter und systematischer Bias in der Form, dass bei kürzerem Zeitintervall signifikant höhere Verhaltenshäufigkeiten berichtet werden. Empfehlungen zur Erfassung von Verhaltenshäufigkeiten werden abgeleitet

Formation and dynamics of van der Waals molecules in buffer-gas traps

We show that weakly bound He-containing van der Waals molecules can be produced and magnetically trapped in buffer-gas cooling experiments, and provide a general model for the formation and dynamics of these molecules. Our analysis shows that, at typical experimental parameters, thermodynamics favors the formation of van der Waals complexes composed of a helium atom bound to most open-shell atoms and molecules, and that complex formation occurs quickly enough to ensure chemical equilibrium. For molecular pairs composed of a He atom and an S-state atom, the molecular spin is stable during formation, dissociation, and collisions, and thus these molecules can be magnetically trapped. Collisional spin relaxations are too slow to affect trap lifetimes. However, helium-3-containing complexes can change spin due to adiabatic crossings between trapped and untrapped Zeeman states, mediated by the anisotropic hyperfine interaction, causing trap loss. We provide a detailed model for Ag3He molecules, using ab initio calculation of Ag-He interaction potentials and spin interactions, quantum scattering theory, and direct Monte Carlo simulations to describe formation and spin relaxation in this system. The calculated rate of spin-change agrees quantitatively with experimental observations, providing indirect evidence for molecular formation in buffer-gas-cooled magnetic traps.Comment: 20 pages, 13 figure

The contact angle of nanofluids as thermophysical property

Droplet volume and temperature affect contact angle significantly. Phase change heat transfer processes of nanofluids – suspensions containing nanometre-sized particles – can only be modelled properly by understanding these effects. The approach proposed here considers the limiting contact angle of a droplet asymptotically approaching zero-volume as a thermophysical property to characterise nanofluids positioned on a certain substrate under a certain atmosphere. Graphene oxide, alumina, and gold nanoparticles are suspended in deionised water. Within the framework of a round robin test carried out by nine independent European institutes the contact angle of these suspensions on a stainless steel solid substrate is measured with high accuracy. No dependence of nanofluids contact angle of sessile droplets on the measurement device is found. However, the measurements reveal clear differences of the contact angle of nanofluids compared to the pure base fluid. Physically founded correlations of the contact angle in dependency of droplet temperature and volume are obtained from the data. Extrapolating these functions to zero droplet volume delivers the searched limiting contact angle depending only on the temperature. It is for the first time, that this specific parameter, is understood as a characteristic material property of nanofluid droplets placed on a certain substrate under a certain atmosphere. Together with the surface tension it provides the foundation of proper modelling phase change heat transfer processes of nanofluids