Conformational features of an actuator containing calix[4]arene and thiophene: a molecular dynamics study

Molecular dynamics simulations have been performed for poly(calix[4]arene bis(bithiophene)) in dichloromethane solution. This material responds to its electronic structure variations with significant conformational changes, producing contraction-expansion movements. Simulations have been performed for the three states of this molecular actuator (reduced, oxidized-nondeprotonated, and oxidized-deprotonated), a specific force-field being developed for each case. Results, which are fully consistent with previous ab initio quantum mechanical calculations on an isolated actuating unit, have revealed important findings about the dynamics of the system. Analyses of the flexibility/rigidity of the molecular chain with the state, the interaction of the polymer with the solvent molecules and the influence of environmental factors (as the viscosity of solvent, the counterions and the thermal agitation) on the dynamics have provided important insights to the actuation mechanism.     

Stereodivergent syntheses of conduramines and aminocyclitols

[reaction: see text] The diastereomers of 6-amino-cyclohex-3-ene-1,2-diols 1 (4-deoxy-3-conduramines), key building blocks for the syntheses of a large range of natural products, have been enantioselectively prepared. Diastereoselective dihydroxylation of the compounds provided a new family of aminocyclitols 2 (deoxyinosamines). The key reactions of our syntheses are Sharpless catalytic asymmetric epoxidation, diastereoselective addition of vinylmetal reagents to the aldehydes, and ring-closing metathesis (RCM).     

Sample entropy of ECG time series of fearful flyers: preliminary results

Research within the framework of the nonlinear dynamical systems (NDS) in the field of anxiety disorders has shown that greater irregularity/complexity appears in the output from healthy systems. In this study we measured the Heart rate variability (HRV) and the sample sntropy (SampEn) of the ECG mV time series of fearful flyers (N = 15) and a matched control group (N = 15) when confronted with three combinations of feared stimuli (pictures, sounds, and pictures with sounds) as well as relaxing stimuli (pictures and sounds). Fearful flyers had lower SampEn than controls in all conditions, including baseline. Non-phobics showed significant entropy decreases from baseline in two out of three exposure conditions. No differences on HRV were found between groups, and HRV was not sensitive to condition changes. The main finding of the study is that the SampEn calculated on very short ECG mV recordings (10 to 60 seconds, easy to obtain in clinical settings) may be a useful diagnostic measure since it can distinguish fearful from non-fearful flyers.     

Generation of light in media with a random distribution of nonlinear domains

We show that the second order nonlinear generation of light, a process that it is assumed to require highly ordered materials, is also possible in structures of randomly oriented nonlinear domains. We explain theoretically why in such disordered structures the efficiency of the nonlinear generation of light grows linearly with the number of domains. Moreover, a higher degree of disorder, obtained when the dispersion is made very large, has no negative effect for the nonlinear light generation. In such conditions, light generation is shown to be equally efficient for any average size of the domains and also to grow linearly with respect to the number of domains.     

Direct experimental evidence for atomic tunneling of europium in crystalline Eu8Ga16Ge30

M?ssbauer-effect and microwave absorption experimental evidence unambiguously demonstrates the presence of slow, approximately 450 MHz, tunneling of magnetic europium between four equivalent sites in Eu8Ga16Ge30, a stoichiometric clathrate. Remarkably, six of the eight europium atoms, or 11% of the constituents in this solid, tunnel between these four sites separated by 0.55 A. The off centering of the atoms or ions in crystalline clathrates appears to be a promising route for producing Rabi oscillators in solid-state materials.     

Existence, uniqueness, and convergence of the regularized primal-dual central path

In a recent work [J. Castro, J. Cuesta, Quadratic regularizations in an interior-point method for primal block-angular problems, Mathematical Programming, in press (doi:10.1007/s10107-010-0341-2)] the authors improved one of the most efficient interior-point approaches for some classes of block-angular problems. This was achieved by adding a quadratic regularization to the logarithmic barrier. This regularized barrier was shown to be self-concordant, thus fitting the general structural optimization interior-point framework. In practice, however, most codes implement primal-dual path-following algorithms. This short paper shows that the primal-dual regularized central path is well defined, i.e., it exists, it is unique, and it converges to a strictly complementary primal-dual solution.     

ChemInform Abstract: X2Y2 Isomers: Tuning Structure and Relative Stability Through Electronegativity Differences (X: H,Li, Na,F, Cl,Br, I; Y: O,S, Se,Te).

Density functional calculations on XYYX and X₂YY isomers of the X₂Y₂ species (X: H, Li, Na, F, Cl, Br, I; Y: O, S, Se, Te) show that the XYYX isomers are more stable than the X₂YY forms except for X = F and Y = S and Te, for which the F₂SS and F₂TeTe isomers are slightly more stable.     

Schatten classes of integration operators on Dirichlet spaces

We address the problem of determining membership in Schatten-Von Neumann ideals S _p of integration operators (T _g f)(z) = ∫ ₀ ^z = ∫ ₀ ^z f(ξ)g′(ξ)dξ acting on Dirichlet type spaces. We also study this problem for multiplication, Hankel and Toeplitz operators. In particular, we provide an extension of Luecking's result on Toeplitz operators [10, p. 347].     

Integrated microwave photonics

Microwave photonics (MWP) is an emerging field in which radio frequency (RF) signals are generated, distributed, processed and analyzed using the strength of photonic techniques. It is a technology that enables various functionalities which are not feasible to achieve only in the microwave domain. A particular aspect that recently gains significant interests is the use of photonic integrated circuit (PIC) technology in the MWP field for enhanced functionalities and robustness as well as the reduction of size, weight, cost and power consumption. This article reviews the recent advances in this emerging field which is dubbed as integrated microwave photonics. Key integrated MWP technologies are reviewed and the prospective of the field is discussed.