Melting curve of MgO from first-principles simulations

First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 < or = p < or = 135 GPa. The calculated LDA zero pressure melting temperature is T(LDA)m = 3110 +/- 50 K, in good agreement with the experimental data. The GGA zero pressure melting temperature T(GGA)m = 2575 +/- 100 K is significantly lower than the LDA one, but the difference between the GGA and the LDA is greatly reduced at high pressure. The LDA zero pressure melting slope is dT/dp approximately 100 K/GPa, which is more than 3 times higher than the currently available experimental one from Zerr and Boehler [Nature (London) 371, 506 (1994)]. At the core mantle boundary pressure of 135 GPa MgO melts at Tm = 8140 +/- 150 K.     

The mechanism of magnetic interactions in the bulk ferromagnet para-(methylthio)phenyl nitronyl nitroxide (YUJNEW): a first principles, bottom-up, theoretical study

The mechanism of magnetic interactions in the bulk ferromagnet para-(methylthio)phenyl nitronyl nitroxide crystal (YUJNEW) has been theoretically reinvestigated, using only data from ab initio calculations and avoiding any a priori assumptions. We first calculate the microscopic magnetic interactions (JAB exchange couplings) between all unique radical pairs in the crystal, and then generate the macroscopic magnetic properties from the energy levels of the corresponding Heisenberg Hamiltonian. We thus propose a first principles, bottom-up (i.e. micro-to-macro) approach that brings theory and experiment together. We have applied this strategy to study the magnetism of YUJNEW using data from the previously reported 298 and 114 K crystal structures, and also data from a 10 K neutron diffraction structure fully reported in this work. The magnetic topology at 298 K is two-dimensional: noninteracting planes, with three different in-plane JAB pair interactions (+0.24, +0.09, and -0.11 cm(-1)) and one numerically negligible (+0.02 cm(-1)) inter-plane JAB interaction. In contrast, the magnetic topology at 114 and 10 K is three-dimensional, with two non-negligible in-plane JAB constants (+0.11 and +0.07 cm(-1) at 114 K; +0.22 and +0.07 cm(-1) at 10 K) and one inter-plane pair interaction (+0.07 cm(-1) at 114 K; +0.08 cm(-1) at 10 K). Although this three-dimensional magnetic topology is consistent with YUJNEW being a bulk ferromagnet, there is only a qualitative agreement between computed and experimental magnetic susceptibility chiT(T) data at 114 K. However, the experimental chiT(T) curve is quantitatively reproduced at 10 K. The heat capacity curve presents a peak at around 0.12 K, close to the estimated experimental peak (0.20 K).     

Lambda spectra in 11.6A GeV/c Au-Au collisions

E896 has measured Lambda production in 11.6A GeV/c Au-Au collisions over virtually the whole rapidity phase space. The midrapidity p(t) distributions have been measured for the first time at this energy and appear to indicate that the Lambda hyperons have different freeze-out conditions than protons. A comparison with the relativistic quantum molecular dynamics model shows that while there is good shape agreement at high rapidity the model predicts significantly different slopes of the m(t) spectra at midrapidity. The data, where overlap occurs, are consistent with previously reported measurements.     

Unprecedented highly stereoselective alpha- and beta-C-glycosidation with chiral titanium enolates

[reaction: see text] Lewis acid mediated addition of chiral titanium enolates to glycals provides either alpha- or beta-1'-methyl-substituted C-glycosides. This highly stereoselective methodology permits the modular preparation of three of the four possible diastereomers.     

Poly(N-vinylcaprolactam) nanocomposites containing nanocrystalline cellulose: a green approach to thermoresponsive hydrogels

In this work, we report on the synthesis and characterization of thermoresponsive poly(N-vinylcaprolactam), PNVCL, nanocomposite hydrogels containing nanocrystalline cellulose (CNC) by the use of frontal polymerization technique, which is a convenient, easy and low energy-consuming method of macromolecular synthesis. CNC was obtained by acid hydrolysis of commercial microcrystalline cellulose and dispersed in dimethylsulfoxide. The dispersion was characterized by TEM analysis and mixed with suitable amounts of N-vinylcaprolactam for the synthesis of PNVCL nanocomposite hydrogels having a CNC concentration ranging between 0.20 and 2.0 wt%. The nanocomposite hydrogels were analyzed by SEM and their swelling and rheological features were investigated. It was found that CNC decreases the swelling ratio even at small concentration. The rheological properties of the hydrogels indicated that CNC strongly influenced the viscoelastic modulus, even at concentrations as low as 0.1 wt%: both G′ and G″, and the viscosity increase with CNC content, indicating that the nanocellulose has a great potential to reinforce PNVCL polymer hydrogels.     

Hot press transferring of graphene nanoplatelets on polyurethane block copolymers film for electroactive shape memory devices

We report a transferring method of graphene nanoplatelets (GNPs) on polyurethane (PU) block copolymers film. We polymerized PU block copolymer films, and then, a GNP layer, deposited on glossy paper by drop casting, was transferred by hot press from the glossy surface to the synthetized PU substrate. Nanoindentation test showed that GNP coated PU substrate exhibits improved mechanical properties with respect to the neat PU film. When an electric bias was applied to the GNP coating, the heat generated by Joule effect was transferred to the PU substrate showing an electroactive shape recovery effect. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014 , 52, 1100–1106     

Characterization of the automorphism group of quaternary linear Hadamard codes

A quaternary linear Hadamard code ${\mathcal{C}}$ is a code over ${\mathbb{Z}_4}$ such that, under the Gray map, gives a binary Hadamard code. The permutation automorphism group of a quaternary linear code ${\mathcal{C}}$ of length n is defined as ${{\rm PAut}(\mathcal{C}) = \{\sigma \in S_{n} : \sigma(\mathcal{C}) = \mathcal{C}\}}$ . In this paper, the order of the permutation automorphism group of a family of quaternary linear Hadamard codes is established. Moreover, these groups are completely characterized by computing the orbits of the action of ${{\rm PAut}(\mathcal{C})}$ on ${\mathcal{C}}$ and by giving the generators of the group. Since the dual of a Hadamard code is an extended 1-perfect code in the quaternary sense, the permutation automorphism group of these codes is also computed.     

Twin‐like domains in chiral smectic C liquid crystals

In the chiral smectic C phase of liquid crystals with the phase transition N*–SmC*, texture development depending on the sample thickness is reported. In very thin samples, domains of rectangular‐like shape are observed. As two possible tilts of smectic layers are possible for one anchoring direction, smectic layers inside a domain, called twin‐like domains, are tilted with respect to layers in outer regions, similarly to crystalline planes in solid crystalline twins. An elastic model of such a twin domain is proposed and its energy determined.