Reliable control of magnetic vortex chirality in asymmetrically optimized magnetic nanodisk

Magnetic vortex has attracted attention in the field of information storage because their topological spin structures with chiral bistable states. If the vortex core polarity and vortex circulation sense can be controlled simultaneously in a nanodisk, which will be more beneficial to realize the multi-bit ultrahigh density storage. In this paper, a reliable control scheme for magnetic vortex chirality is proposed by optimizing the structure of Pac-Man-like nanodisk. The results show that the polarity and circulation of the vortex can be controlled simultaneously by changing the direction of the global magnetic field, and even the chiral states of the vortex can be determined by detecting the stray field distribution on the surface of the nanodisk. The optimized Pac-Man-like nanodisk provide an experimental method for the control and detection of magnetic vortex chirality, which will be beneficial to the realization of multi-bit magnetic storage or magnetic logic technology in the future.     

Parallel Algorithm for 3D SCF Simulation of Copolymers With Flexible and Rigid Blocks

Numerical SCFT simulations of inhomogeneous polymers at the mesoscale can easily become computationally extremely demanding as the size (spatial resolution) of the simulated 3D system increases, making massively parallel computing a necessity. A new parallel algorithm for large‐scale 3D SCFT simulations of rod‐coil copolymers with interplay between microphase separation and orientational ordering is presented. For large systems, this algorithm scales well up to 1024 processors, achieving more than 200‐fold speedups. While existing SCFT simulations were limited to studying 1D and 2D models, this algorithm is applied to new, intrinsic 3D structures such as a hexagonally arranged columnar morphology that possesses macroscopic chirality arising as a result of spontaneous symmetry breaking.

     

Structure of liquid Al-Cu-Co alloys near the quasicrystal-forming range

A local short-to-intermediate range order in liquid Al_63.9Cu_19.4Co_16.7, Al₇₁Cu₆Co₂₃, and Al_6oCu₂₉Co₁₁ alloys was investigated by X-ray diffraction technique and the reverse Monte Carlo modeling. A prepeak at Q ~ 17 nm^− 1originating from the unique bonding between the TM-TM pair (TM = Co, Cu) is observed in the structure factors of all investigated melts. The Voronoi-Delaunay analysis of RMC models indicates that a medium-range ordering of TM atoms in dense non-crystalline polytetrahedral clusters is associated with a chemical short-range order. The icosahedral short-range order is also closely related to the dense packing polytetrahedral clusters. A decrease of temperature leads to an enhancement of both chemical short-range order and icosahedral short-range order.     

Constitutive Generalization of a Microstructure‐Based Model for Filled Elastomers

A microstructure‐based model of rubber reinforcement is presented describing filler‐induced stress softening and hysteresis by the breakdown and re‐aggregation of strained filler clusters. An extension of the previously introduced dynamic flocculation model, it considers incomplete deformation cycles that occur in the simulation of arbitrary deformation histories. For these inner cycles additional elastic stress contributions of clusters are taken into account. A constitutive generalization of the model is introduced by referring to the engineering concept of representative directions. This allows for an implementation of the model into FE codes. Fair agreement between measurement and simulation is obtained for CB‐filled EPDM, loaded along various deformation histories.

     

A Model for Flow‐enhanced Nucleation Based on Fibrillar Dormant Precursors

A model for flow‐enhanced nucleation is presented based on the concept of a polymer melt containing a fixed number of nucleation precursors with a fixed size distribution. Depending on the size, precursors can either be active (i.e. susceptible to nucleation, the characteristic time scale of which is governed by the deformation rate) and grow into a spherulite or remain dormant. The size distribution of precursors is derived by combining nucleation theory and experimentally determined quiescent spherulite number densities. Longitudinal precursor growth, causing activation of dormant precursors, is a function of molecular deformation: the stretch of high molecular weight chains. Both the eXtended Pom‐Pom and the Rolie‐Poly model are tested to calculate the molecular deformation. A quantitative agreement is found between simulations and experimental results.

     

Simulation of the (p,T) phase diagram of the temperature-driven metamagnet α-FeRh

We perform finite-pressure Monte Carlo simulations of an effective spin-analogous model with coupled magnetic and lattice degrees of freedom, which has previously been proposed in order to explain the anomalous temperature driven metamagnetic phase transition in α-FeRh. The results are in reasonable agreement with the experimental (p,?T) phase diagram. The critical behaviour of the system along the transition lines is analysed in detail.     

Diffusion-limited aggregates grown on nonuniform substrates

In the present paper, patterns of diffusion-limited aggregation (DLA) grown on nonuniform substrates are investigated by means of Monte Carlo simulations. We consider a nonuniform substrate as the largest percolation cluster of dropped particles with different structures and forms that occupy more than a single site on the lattice. The aggregates are grown on such clusters, in the range the concentration, p$p$, from the percolation threshold, _pc$p_c$ up to the jamming coverage, _pj$p_j$. At the percolation threshold, the aggregates are asymmetrical and the branches are relatively few. However, for larger values of p$p$, the patterns change gradually to a pure DLA. Tiny qualitative differences in this behavior are observed for different k$k$ sizes. Correspondingly, the fractal dimension of the aggregates increases as p$p$ raises in the same range _pc≤p≤_pj$p_c\le p\le p_j$. This behavior is analyzed and discussed in the framework of the existing theoretical approaches.     

Molecular dynamic simulations and global equation of state of square-well fluids with the well-widths from λ = 1.1 to 2.1

We present the results of extensive new molecular dynamic (MD) simulations in the one-phase region for square well fluids with well widths λ?=?1.10, 1.15, 1.20, 1.25, 1.375, 1.50, 1.75, 1.90, 2.0, and 2.10. These data have been used in developing a crossover equation of state (CR EOS) for square-well fluids with well widths 1.1?≤?λ?≤?2.1. The CR EOS incorporates non-analytic scaling laws in the critical region, and in the limit of low densities yields the exact second and third virial coefficients. Also in the high-temperature region, it reproduces first-order perturbation theory results. The CR EOS was tested against our new MD simulations, and earlier MD and Monte-Carlo (MC) simulations reported by other authors as well. Excellent agreement between calculated values and simulation data for all SW fluids is observed. In combination with the density-functional theory, the CR EOS is also capable of reproducing surface tension simulations with high accuracy. Application of the CR EOS for solid–liquid equilibrium calculations in combination with the Lennard–Jones and Devonshire cell model for the solid phase, is also discussed.     

Distinct transport properties of O2 and CH4 across a carbon nanotube

It is of fundamental importance to investigate either O₂ or CH₄ molecules across nanochannels in many areas such as breathing or separation. Thus, many researches have focused on such a single type of molecules across nanochannels. However, O₂ and CH₄ can often appear together and crucially affect human life, say, in a mine. On the basis of molecular dynamics simulations, here we attempt to investigate the mixture of O₂ and CH₄, in order to identify their different transport properties in a nanochannel. We take a single-walled carbon nanotube (SWCNT) as a model nanochannel, and find that their transport properties are distinctly different. As the concentration of O₂ increases up to a high value of 0.8, it is always faster for CH₄ molecules to transport across the SWCNT, and the total number of gas molecules transporting across the SWCNT is decreased. Meanwhile, CH₄ molecules are always dominant in the SWCNT, and the total number of O₂ or CH₄ inside the SWCNT is a constant. By calculating the van der Waals interaction between the SWCNT and O₂ or CH₄, we find that the net interaction between CH₄ and the SWCNT is much stronger. Our findings may offer some hints on how to separate CH₄ from O₂, and/or store CH₄ efficiently.     

IR spectroscopy of CH2CBrF adsorbed on TiO2 and quantum-mechanical studies

The adsorption at room temperature of 1-bromo-1-fluoroethene (CH₂CBrF) on TiO₂ has been investigated by Fourier-transform infrared spectroscopy after a preventive assignment of the fundamentals in the gas-phase, carried out for the first time. The spectrum resulting from the adsorption has been compared with the gas-phase one and the most important differences consist in a red-shift of the CH₂ stretching vibration and in the presence of two distinct absorptions for both the C=C and C–F stretching modes. Basing on the observed features it has been inferred that there is the formation of an H-bond between the CH₂ group and a surface Lewis basic site and that the adsorption can occur through the double C=C bond or the F atom. Two proposed adsorbate-substrate structures have been investigated by periodic quantum-mechanical calculations at DFT/B3LYP level considering the rutile (110) surface. In the case of the adsorption by the F atom, also the formation of the H-bond has been considered. The interaction energy resulting from the adsorption through the double C = C bond is smaller than that arising from the interaction by means the F atom and the H-bond. The shifts due to the adsorption of the calculated vibrational frequencies well reproduce the experimental data.