3D‐morphology reconstruction of nanoscale phase‐separation in polymer memory blends

In many organic electronic devices functionality is achieved by blending two or more materials, typically polymers or molecules, with distinctly different optical or electrical properties in a single film. The local scale morphology of such blends is vital for the device performance. Here, a simple approach to study the full 3D morphology of phase‐separated blends, taking advantage of the possibility to selectively dissolve the different components is introduced. This method is applied in combination with AFM to investigate a blend of a semiconducting and ferroelectric polymer typically used as active layer in organic ferroelectric resistive switches. It is found that the blend consists of a ferroelectric matrix with three types of embedded semiconductor domains and a thin wetting layer at the bottom electrode. Statistical analysis of the obtained images excludes the presence of a fourth type of domains. The criteria for the applicability of the presented technique are discussed. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 1231–1237     

Asymptotic expansions in sequential estimation for the first-order random coefficient autoregressive model: Regenerative approach

Edgeworth expansions for the distribution of a sequential least squares estimator in the random coefficient autoregressive (RCA) model are derived. The regenerative approach to second-order asymptotic analysis of Markov-type statistical models is developed.     

Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program

This article provides a systematic study of several important parameters of the Associative Neural Network (ASNN), such as the number of networks in the ensemble, distance measures, neighbor functions, selection of smoothing parameters, and strategies for the user-training feature of the algorithm. The performance of the different methods is assessed with several training/test sets used to predict lipophilicity of chemical compounds. The Spearman rank-order correlation coefficient and Parzen-window regression methods provide the best performance of the algorithm. If additional user data is available, an improved prediction of lipophilicity of chemicals up to 2-5 times can be calculated when the appropriate smoothing parameters for the neural network are selected. The detected best combinations of parameters and strategies are implemented in the ALOGPS 2.1 program that is publicly available at http://www.vcclab.org/lab/alogps.     

Representation of elements of a sequence by sumsets

In this note the method of [5] and a result from [3] are combined to treat the following classical problem: Given a finite setA and an infinite sequenceS (both inZ), what is the minimal number of elements ofA whose sum lies inS? We obtain an upper bound depending only on the densities ofA andS (but not on their arithmetic nature).     

The formation of dead zones in nonisothermal porous catalyst with temperature-dependent diffusion coefficient

This paper considers the formation of dead zones in the porous catalyst pellets due to the chemical reaction and diffusion. We established and investigated the model with nonisothermal reaction of fractional order and activated temperature-dependent diffusivity. The effects of process parameters, catalyst shape, and reaction and diffusion parameters on the formation of the dead zone are studied numerically and characterized by the critical Thiele modulus. The lower bounds for the critical Thiele modulus are derived analytically in terms of process parameters for exothermic and endothermic reactions and verified numerically. The critical Thiele modulus increases with increasing Arrhenius number for diffusion and decreasing Arrhenius number for reaction in the case of exothermic reactions, whereas the opposite trends hold for the endothermic reactions. The critical Thiele modulus also increases with increasing fractional reaction order as well as with decreasing energy generation function, and increasing Biot numbers for heat and mass transfer. Moreover, the critical Thiele modulus is the highest for spherical pellets and the lowest for pellets with planar shape.     

The Dynamics of the Neuropeptide Y Receptor Type 1 Investigated by Solid-State NMR and Molecular Dynamics Simulation

We report data on the structural dynamics of the neuropeptide Y (NPY) G-protein-coupled receptor (GPCR) type 1 (Y1R), a typical representative of class A peptide ligand GPCRs, using a combination of solid-state NMR and molecular dynamics (MD) simulation. First, the equilibrium dynamics of Y1R were studied using ¹⁵N-NMR and quantitative determination of ¹H-¹³C order parameters through the measurement of dipolar couplings in separated-local-field NMR experiments. Order parameters reporting the amplitudes of the molecular motions of the C-H bond vectors of Y1R in DMPC membranes are 0.57 for the Cα sites and lower in the side chains (0.37 for the CH₂ and 0.18 for the CH₃ groups). Different NMR excitation schemes identify relatively rigid and also dynamic segments of the molecule. In monounsaturated membranes composed of longer lipid chains, Y1R is more rigid, attributed to a higher hydrophobic thickness of the lipid membrane. The presence of an antagonist or NPY has little influence on the amplitude of motions, whereas the addition of agonist and arrestin led to a pronounced rigidization. To investigate Y1R dynamics with site resolution, we conducted extensive all-atom MD simulations of the apo and antagonist-bound state. In each state, three replicas with a length of 20 μs (with one exception, where the trajectory length was 10 μs) were conducted. In these simulations, order parameters of each residue were determined and showed high values in the transmembrane helices, whereas the loops and termini exhibit much lower order. The extracellular helix segments undergo larger amplitude motions than their intracellular counterparts, whereas the opposite is observed for the loops, Helix 8, and termini. Only minor differences in order were observed between the apo and antagonist-bound state, whereas the time scale of the motions is shorter for the apo state. Although these relatively fast motions occurring with correlation times of ns up to a few µs have no direct relevance for receptor activation, it is believed that they represent the prerequisite for larger conformational transitions in proteins.     

Lévy Flights in a Steep Potential Well

Lévy flights in steeper than harmonic potentials have been shown to exhibit finite variance and a critical time at which a bifurcation from an initial monomodal to a terminal bimodal distribution occurs (Chechkin et al., Phys. Rev. E 67:010102(R) (2003)). In this paper, we present a detailed study of Lévy flights in potentials of the type U(x)∝|x| ^c with c>2. Apart from the bifurcation into bimodality, we find the interesting result that for c>4 a trimodal transient exists due to the temporal overlap between the decay of the central peak around the initial δ-condition and the building up of the two emerging side-peaks, which are characteristic for the stationary state. Thus, for certain system parameters there exists a transient trimodal distribution of the Lévy flight. These properties of Lévy flights in external potentials of the power-law type can be represented by certain phase diagrams. We also present details about the proof of multimodality and the numerical procedures to establish the probability distribution of the process.     

A simple proof of the linear instability of rotating liquid drops

We give a simplified proof of the linear instability of equilibrium figures of rotating liquid based on energy estimates.      

Restricted set addition in groups,III. Integer sumsets with generic restrictions

Let Abe a finite set of integers. Assuming that R⊆A×Ais “not too large”, we give a lower-bound estimate for the cardinality of the restricted sumset A+ ^R A:= {a1 + a2 : a1; a2 ∈A;(a1; a2) ∉R}in terms of the cardinality and the length of A.     

Translation invariance in groups of prime order

We prove that there is an absolute constant c>0 with the following property: if Z/pZ denotes the group of prime order p, and a subset A⊂Z/pZ satisfies 1<|A|<p/2, then for any positive integer there are at most 2m non-zero elements b∈Z/pZ with |(A+b)?A|?m. This (partially) extends onto prime-order groups the result, established earlier by S. Konyagin and the present author for the group of integers. We notice that if A⊂Z/pZ is an arithmetic progression and m<|A|<p/2, then there are exactly 2m non-zero elements b∈Z/pZ with |(A+b)?A|?m. Furthermore, the bound c|A|/ln|A| is best possible up to the value of the constant c. On the other hand, it is likely that the assumption can be dropped or substantially relaxed.