Modelling and molecular dynamics simulation studies on a hexagonal glycolipid assembly

The hexagonal columnar phase (H_I) of an aqueous formulation of octyl β-glucoside with 67 % lipid content was modelled and 15-ns molecular dynamics simulation was performed. Initial investigations on the aggregation size led to good correlation of simulation and experimental d-spacing for a 12 molecule cylinder core. The corresponding hexagonal phase was stable over the entire simulation time and provided conclusive local density profiles. Hydrogen bonding analyses showed only minor differences in the bonding profile between the hexagonal and a previously reported micellar phase. However, the glycoside interaction decreases with increasing curvature, i.e. from a lamellar assembly over the hexagonal phase to the micelle, while the opposite behaviour applies for interactions with water. A view into the water dynamics revealed an anisotropic-correlated diffusion process with higher mobility along the cylinder axes than perpendicular to them.     

Asymptotic behavior of Cauchy hypersurfaces in constant curvature space–times

We present some new examples of families of cubic hypersurfaces in \(\mathbb {P}^5 (\mathbb {C})\) containing a plane whose associated quadric bundle does not have a rational section.     

A DFT study on the healing of N‐vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule

In the present work, density functional theory calculations are used to investigate the healing mechanism of a N‐vacancy defect in boron nitride nanosheet (BNNS) or nanotube (BNNT) with a CH₂ molecule. The healing process starts with the chemisorption of CH₂ at the defect site, followed by its dehydrogenation over the surface. Next, a H₂ molecule is produced which can be easily released from the surface due to its small adsorption energy. For the dehydrogenation of CH₂ molecule over the defective BNNS or BNNT, the first C? H bond dissociation is the rate determining step. Our results indicate that the dehydrogenation of CH₂ over BNNS is both thermodynamically and kinetically more favorable than over BNNT. Besides, this study proposes a novel method for achieving C‐doped BNNSs and BNNTs. Given that the healing process proceeds without using a metal catalyst, therefore, no any purification is needed to remove the catalyst.     

A simple and efficient approach to the synthesis of endo and exo bicyclo[6.1.0]nona-3,5-diene-9-carboxaldehyde

Monobromination of 1,5-cyclooctadiene, followed by cyclopropanation with ethyl diazoacetate, led to the formation of endo and exo ethyl 4,5-dibromobicyclo[6.1.0]nonane-9-carboxylates 3a and 3b. Bis-dehydrobromination of 3a and 3b using 1,8-diazabicyclo[5,4,0]undec-7-ene (DBU) afforded the endo and exo ethyl bicyclo[6.1.0]nona-3,5-diene-9-carboxylates 4a and 4b. Reduction of these compounds to the corresponding alcohols 5a and 5b and subsequent oxidation with pyridinium chlorochromate (PCC) resulted in the formation of the target compounds endo and exo bicyclo[6.1.0]nona-3,5-diene-9-carboxaldehydes 6a and 6b.     

Distribution of matrices with restricted entries over finite fields

For a prime p, we consider some natural classes of matrices over a finite field F_p of p elements, such as matrices of given rank or with characteristic polynomial having irreducible divisors of prescribed degrees. We demonstrate two different techniques which allow us to show that the number of such matrices in each of these classes and also with components in a given subinterval [-H, H] [-(p - 1)/2, (p - 1)/2] is asymptotically close to the expected value.     

Diastereoselective Synthesis of Novel Pyrrolidine or Pyrrolizine‐Fused Benzo‐δ‐sultams via 1,3‐Dipolar Cycloadditions

The synthesis of novel pyrrolidine or pyrrolizine‐fused benzosultams is described. A number of (E)‐N‐(2‐formylphenyl)‐N‐alkyl‐2‐phenylethenesulfonamides derivatives were synthesized and subjected to intramolecular [3 + 2] cycloaddition with azomethine ylides derived in situ from the reaction with sarcosine, phenylglycine, and L‐proline.     

Dynamic Model Metallo-Supramolecular Dual-Network Hydrogels with Independently Tunable Network Crosslinks

Hybrid polymer networks emerge between chemical and physical crosslinking, where two different modes of chain connectivity control the material behavior. However, rational relations between their microstructural characteristics, supramolecular kinetics, and the resulting network mechanics and dynamics are not well developed. To address this shortcoming, this study introduces a material platform based on a model dual-network hydrogel, comprising independently tunable chemical and physical crosslinks. The idea is realized by a click reaction between a tetra-PEG and a linear-PEG precursor, whereby the linear block also carries a terpyridine ligand at each end that can form additional physical crosslinks by metal ion–bis(terpyridine) complexation. We change the number of chemical crosslinks by varying the molar mass of the tetra-PEG, and we independently tune the metallo-supramolecular bonds by using different metal ions, Mn²⁺, Zn²⁺, Co²⁺, and Ni²⁺. Based on that modular approach, we study the rheological behavior and the diffusivity of fluorescent polymeric tracers. The dissociation of the metallo-supramolecular bonds provides a relaxation step, whose timescale and intensity are quantified by a sticky Rouse model. These two characteristics differ not only depending on the metal ion but also according to the chemical network mesh size, which highlights an interplay between the chemical and physical crosslinks. © 2020 The Authors. Journal of Polymer Science Part A: Polymer Chemistry published by Wiley Periodicals, Inc. J. Polym. Sci. 2020 , 58, 330–342     

Effect of correcting near-wall forces on nanoparticle transport in a microchannel

This paper studies the importance of corrections that account for the presence of walls on the forces act- ing on nanoparticles during their transport in microchannels.Theoretical and experimental investigations have reported anisotropic and hindered motion of nanoparticles near a microchannel wall. To investigate the influence of the near-wall effects, various conditions were examined. In particular, computer simu- lations were performed with and without the near-wall correction of forces. The corresponding capture efficiency and the average penetration of the captured nanoparticles were compared, and the importance of the near-wall corrections was assessed. Effects were evaluated for the nanoparticle diameter, the chan- nel width, the channel length, and the pressure gradient. The results indicate that the inclusion of wall effects is crucial for the analysis of nanoparticle transport in microchannels.     

Point prediction of future order statistics from an exponential distribution

Two-sample point prediction is considered for a two-parameter exponential distribution. Several point predictors such as the best unbiased predictor, best invariant predictor and maximum likelihood predictor are obtained for future order statistics on the basis of observed record values in two cases: where the location parameter is known and unknown. These predictors are compared in the sense of their mean squared prediction errors. Finally, some numerical results are given to illustrate the proposed procedures.     

Further improvements in the calculation of Censored Quantile Regressions

Censored Quantile Regressions of Powell (1984, 1986) are very powerful inferencing tools in economics and engineering. As the calculation of censored quantile regressions involves minimizing a nonconvex and nondifferentiable function, global optimization techniques can be the only breakthroughs. The first implementation of a global optimization technique, namely Threshold Accepting of Fitzenberger and Winker (1998, 2007), is challenged by the Genetic Algorithm (GA) in this paper. The results show that the GA provides substantial improvements over Threshold Accepting for cases with randomly distributed censoring points.