NIFTy 3 – Numerical Information Field Theory: A Python Framework for Multicomponent Signal Inference on HPC Clusters

NIFTy , “Numerical Information Field Theory,” is a software framework designed to ease the development and implementation of field inference algorithms. Field equations are formulated independently of the underlying spatial geometry allowing the user to focus on the algorithmic design. Under the hood, NIFTy ensures that the discretization of the implemented equations is consistent. This enables the user to prototype an algorithm rapidly in 1D and then apply it to high‐dimensional real‐world problems. This paper introduces NIFTy  3, a major upgrade to the original NIFTy  framework. NIFTy  3 allows the user to run inference algorithms on massively parallel high performance computing clusters without changing the implementation of the field equations. It supports n‐dimensional Cartesian spaces, spherical spaces, power spaces, and product spaces as well as transforms to their harmonic counterparts. Furthermore, NIFTy  3 is able to handle non‐scalar fields, such as vector or tensor fields. The functionality and performance of the software package is demonstrated with example code, which implements a mock inference inspired by a real‐world algorithm from the realm of information field theory. NIFTy  3 is open‐source software available under the GNU General Public License v3 (GPL‐3) at https://gitlab.mpcdf.mpg.de/ift/NIFTy/tree/NIFTy_3 .     

Caterpillar Track Complexes in Template‐Directed Synthesis and Correlated Molecular Motion

Small alterations to the structure of a star‐shaped template totally change its mode of operation. The hexapyridyl template directs the conversion of a porphyrin dimer to the cyclic hexamer, but deleting one pyridine site changes the product to the cyclic decamer, while deleting two binding sites changes the product to the cyclic octamer. This surprising switch in selectivity is explained by the formation of 2:1 caterpillar track complexes, in which two template wheels bind inside the nanoring. Caterpillar track complexes can also be prepared by binding the hexapyridyl template inside the 8‐ and 10‐porphyrin nanorings. NMR exchange spectroscopy (EXSY) experiments show that these complexes exhibit correlated motion, in which the conrotatory rotation of the two template wheels is coupled to rotation of the nanoring track. In the case of the 10‐porphyrin system, the correlated motion can be locked by binding palladium(II) dichloride between the two templates.     

Production of textile filaments from carboxymethylated cellulosic pulps

Cellulose - Textile filaments were fabricated from a solution obtained from carboxymethylated cellulose dissolved in aqueous NaOH solution, by wet spinning in an acid coagulation bath. Spinning is...     

Solvent induced enhancement of nonlinear optical response of graphdiyne

Flat and crystalline materials with exceptional nonlinear optical(NLO) properties are highly desirable for their potential applications in integrated NLO photonic devices.Graphdiyne(GD),a new twodimensional(2 D) carbon allotrope,has recently evoked burgeoning research attention by virtue of its tunable bandgap along with a high carrier mobility and extended π-conjugation compared with most conventional optical materials.Here,we experimentally probe the third-order nonlinear optical response of GD dispersed in several common solvents(alcohols) using a femtosecond Z-scan technique.The measured nonlinear optical refractive index is in the order of ~10^-8 cm²/W,which is approximately one order of magnitude higher than that of most 2 D materials.In particular,we find that different NLO responses can be observed from GD when dispersed in different solvents,with the strongest NLO response when dispersed in 1-propanol.It is proposed that some intrinsic properties of the solvents,such as the polarity and viscosity,could influence the NLO response of GD materials.Our experimental results confirm the assumptions on the NLO behavior in GD and demonstrate its great potential for future generations of Kerr-effect-based NLO materials and devices.     

Optimization Implementation and Characterization of the Equal Allocation of Nonseparable Costs Value

This paper devotes to the study of the equal allocation of nonseparable costs value for cooperative games. On the one hand, we show that the equal allocation of nonseparable costs value is the unique optimal solution that minimizes the total complaints for individual players over the pre-imputation set. On the other hand, analogously to the way of determining the Nucleolus, we obtain the equal allocation of nonseparable costs value by applying the lexicographic order over the individual complaints. Moreover, we offer alternative characterizations of the equal allocation of nonseparable costs value by proposing several new properties such as dual nullifying player property, dual dummifying player property and grand marginal contribution monotonicity.     

Formation of cellulose microspheres and nanocrystals from mildly carboxylated fibers

Cellulose - The ultrastructure of mildly carboxylated swollen tracheids from which cellulose microspheres and cellulose nanocrystals (CNC) were formed was investigated. A mild etherification of...     

2,3,7,8,12,13-Hexakis[2-(2-methoxyethoxy)ethoxy]tricycloquinazoline: a discogen which allows enhanced levels of n-doping

A synthesis has been developed for 2,3,7,8,12,13-hexakis[2-(2-methoxyethoxy)ethoxy]-tricycloquinazoline (TCQ6EO2M) in which the ethylenoxy side chains are introduced before elaboration of the heterocylic core. This discogen gives a hexagonal columnar phase (Col_h) between 77 and 233°C. n-Doping using potassium metal is facilitated firstly by the electron poor/π-deficient nature of the core and secondly by the polyethylenoxy side chains which complex the potassium K⁺ counter-ions. The conductivity of the Col_h phase of TCQ6EO2M doped with 10 mol % potassium (σ _∥ = 1.1 x 10^-3 S m^-1) is substantially higher than that previously reported for 2,3,7,8,12,13-hexa(hexylthio)tricycloquinazoline doped with 6 mol % potassium (σ _∥ = 2.9 x 10^-5 S m^-1). Photoconductivity studies of TCQ6EO2M using a time of flight sample configuration show transient photocurrents for both holes and electrons. From these an upper limit on the mobility for the electrons is estimated as ~10^-4 cm² V^-1 s^-1 at 150°C which is of the same magnitude as that for hole mobilities in other columnar discotic liquid crystals.     

X-ray photoelectron spectroscopy and Raman microscopy of a ferroan platinum crystal from the Kondyor Massif,Russian Far East

X-ray Photoelectron Spectroscopy was used to study a ferroan platinum crystal from the Kondyor Massif, Russian Far East. Prior to the X-ray Photoelectron Spectroscopic analyses, the nature of the crystal was confirmed by X-ray diffraction. The survey scan showed mainly the presence of Pt and Fe, with smaller amounts of O and Si. The high resolutions spectra of the Pt 4f and Fe 2p showed 18.3 atom% Fe in the crystal, which puts the composition on the lower boundary for ferroan platinum and confirms earlier analyses using other methods such as Scanning Electron Microscopy-Energy Dispersive X-ray analysis/microprobe. The binding energy of the Pt 4f5/2 was 74.0?eV and Pt 4f7/2 70.5?eV, while the Fe 2p3/2 for metallic Fe was observed at 707.2?eV. The Fe 2p3/2 for metallic Fe was significantly sharper than that of Fe 2p3/2 at 710.7?eV associated with surface material. The Raman spectrum was dominated by the Pt–Pt stretching mode at 253?cm^?1. Changed orientation resulted in the observation of two bands at 127 and 139?cm^?1, interpreted as being due to stretching modes of two Pt–Pt bonds with the third bond to Fe and Pt fixed. The presence of Ca-Fe-Al-Mg-Si-O on the surface was probably associated with the presence of a clinopyroxene. These minerals can be expected since the crystal came originally from a clinopyroxenite-dunite matrix. The spectra showed a variety of interferences, e.g. Al 2p with Pt 4f, Mg 2p with Fe 3p, and Ca 2p1/2 with Mg Auger, making exact determinations of the ratios of these elements difficult.