Modelling transient heat conduction in solids at multiple length and time scales: A coupled non-equilibrium molecular dynamics/continuum approach

A method for controlling the thermal boundary conditions of non-equilibrium molecular dynamics simulations is presented. The method is simple to implement into a conventional molecular dynamics code and independent of the atomistic model employed. It works by regulating the temperature in a thermostatted boundary region by feedback control to achieve the desired temperature at the edge of an inner region where the true atomistic dynamics are retained. This is necessary to avoid intrinsic boundary effects in non-equilibrium molecular dynamics simulations. Three thermostats are investigated: the global deterministic Nosé–Hoover thermostat and two local stochastic thermostats, Langevin and stadium damping. The latter thermostat is introduced to avoid the adverse reflection of phonons that occurs at an abrupt interface. The method is then extended to allow atomistic/continuum models to be thermally coupled concurrently for the analysis of large steady state and transient heat conduction problems. The effectiveness of the algorithm is demonstrated for the example of heat flow down a three-dimensional atomistic rod of uniform cross-section subjected to a variety of boundary conditions.     

Structural analysis of uniformly C-labelled solids from selective angle measurements at rotational resonance

We demonstrate that individual H–C–C–H torsional angles in uniformly labelled organic solids can be estimated by selective excitation of ¹³C double-quantum coherences under magic-angle spinning at rotational resonance. By adapting a straightforward one-dimensional experiment described earlier [T. Karlsson, M. Eden, H. Luhman, M.H. Levitt, J. Magn. Reson. 145 (2000) 95–107], a double-quantum filtered spectrum selective for Cα and Cβ of uniformly labelled l-[¹³C,¹⁵N]valine is obtained with 25% efficiency. The evolution of Cα–Cβ double-quantum coherence under the influence of the dipolar fields of bonded protons is monitored to provide a value of the Hα–Cα–Cβ–Hβ torsional angle that is consistent with the crystal structure. In addition, double-quantum filtration selective for C6 and C1′ of uniformly labelled [¹³C,¹⁵N]uridine is achieved with 12% efficiency for a ¹³C–¹³C distance of 2.5 Å, yielding a reliable estimate of the C6–H and C1′–H projection angle defining the relative orientations of the nucleoside pyrimidine and ribose rings. This procedure will be useful, in favourable cases, for structural analysis of fully labelled small molecules such as receptor ligands that are not readily synthesised with labels placed selectively at structurally diagnostic sites.     

Universal transition to inactivity in global mixed coupling

The collective dynamics of a network of nonlinear oscillators can be represented in terms of activity level of the network. We have studied a universal transition from activity to inactivity in a globally coupled network of identical oscillators. We consider mixed coupling, where some of the network elements interact through the similar variables while others with dissimilar variables. The coupling strength at which the network become inactive is inversely proportional to the fraction of oscillators coupled through dissimilar variables. Results are presented for the network of various globally coupled limit-cycle oscillators such as Stuart-Landau oscillators, MacArthur prey-predator model as well as for the chaotic Rössller oscillators. The analytical condition for the onset of inactivity in the system is calculated using linear stability analysis which is found to be in good agreement with the numerical results.     

Scalar Tensor Cosmology With Kinetic,Gauss-Bonnet and Nonminimal Derivative Couplings and Supersymmetric Loop Corrected Potential

We discuss a particular four-dimensional cosmology based on non-minimal scalar tensor theories characterized by a supersymmetric loop corrected potential and a Hubble parameter defined as a function of the scalar field. Power-law solutions are obtained in the FRW background giving rise to acceleratedly expanding universe characterized by a scale factor and a scalar field depending both on the non-minimal coupling parameter $\xi$. Based on SNeIa data and on Hubble data X-ray gas mass fraction measurements, we find $0.116<\xi <0.225$ which results on a universe dominated by vacuum energy.     

Discrete integrable system and its integrable coupling

This paper derives new discrete integrable system based on discrete isospectral problem. It shows that the hierarchy is completely integrable in the Liouville sense and possesses bi-Hamiltonian structure. Finally, integrable couplings of the obtained system is given by means of semi-direct sums of Lie algebras.     

Coupling of simultaneously acquired electrophysiological and haemodynamic responses during visual stimulation

We investigate the relationship between the temporal variation in the magnitude of occipital visual evoked potentials (VEPs) and of haemodynamic measures of brain activity obtained using both blood oxygenation level dependent (BOLD) and perfusion sensitive (ASL) functional magnetic resonance imaging (fMRI). Volunteers underwent a continuous BOLD fMRI scan and/or a continuous perfusion-sensitive (gradient and spin echo readout) ASL scan, during which 30 second blocks of contrast reversing visual stimuli (at 4 Hz) were interleaved with 30 second blocks of rest (visual fixation). Electroencephalography (EEG) and fMRI were simultaneously recorded and following EEG artefact cleaning, VEPs were averaged across the whole stimulation block (120 reversals, VEP₁₂₀) and at a finer timescale (15 reversals, VEP₁₅). Both BOLD and ASL time-series were linearly modelled to establish: (1) the mean response to visual stimulation, (2) transient responses at the start and end of each stimulation block, (3) the linear decrease between blocks, (4) the nonlinear between-block variation (covariation with VEP₁₂₀), (5) the linear decrease within block and (6) the nonlinear variation within block (covariation with VEP₁₅).     

Silica surface modification using different aliphatic chain length silane coupling agents and their effects on silica agglomerate size and processability

Silica surface was treated with various aliphatic chain length silane coupling agents and compounded in EPDM using an internal mixer, and their agglomerate sizes, viscosity, and extrudate swell were investigated. The treated silica compounds showed smaller agglomerate size, lower viscosity, and lower swell reduction compared to untreated silica compound after equivalent mixing times. Short chain silane treated silica compound exhibited smallest agglomerate size. Silane acted as dispersing agents and processing aids in silica/EPDM compounds.     

Coupling effects of depletion interactions in a three-sphere colloidal system

In a three-sphere system, the middle sphere is acted upon by two opposite depletion forces from the other two spheres. It is found that, in this system, the two depletion forces are coupled with each other and result in a strengthened depletion force. So the difference of the depletion forces of the three-sphere system and its corresponding two two-sphere systems is introduced to describe the coupling effect of the depletion interactions. The numerical results obtained by Monte-Carlo simulations show that this coupling effect is affected by both the concentration of small spheres and the geometrical confinement. Meanwhile, it is also found that the mechanisms of the coupling effect and the effect on the depletion force from the geometry factor are the same.     

Coupled caloric effects in multiferroics

We propose a conception – coupled caloric effect   where the enhanced caloric effects originate from the coupling among magnetic, ferroelectric, and structural degrees of freedom. Specifically, as the magneto-electric case, the magnitude of the coupled caloric effect was evaluated for a ferromagnetic–ferroelectric system using a phenomenological calculation based on Landau phase transition theory. The isothermal entropy change is greatly enhanced by increasing the magneto-electric coupling strength. This work indicates that the caloric effect in a ferromagnetic–ferroelectric coupled system consists of pure magnetic entropy change (Δ_SM$\mathrm{\Delta }{S}_M$), pure ferroelectric one (Δ_SE$\mathrm{\Delta }{S}_E$), and coupled one (Δ_SME$\mathrm{\Delta }{S}_{\mathit{ME}}$) that plays a significant part. The counterpart of the last one in magneto-structural coupled system was usually neglected. Our study provides a route to energy-efficient refrigeration via realization of coupling among various ferroic orders.     

Coulomb‐enhanced spin–orbit coupling and semiconductor to half‐metal transition under pressure in Sr2CrReO6

Ordered Sr₂CrReO₆ has been synthesized recently. It is measured to be ferrimagnetic semiconductor, in contrary to the previous reports of metallic properties. To solve the discrepancy, we have investigated the compound by using the density functional theory. The semiconducting behavior is reproduced by including the electron correlation and spin–orbit coupling simultaneously. The calculated band gap is 0.22 eV, close to the experimental value of 0.21 eV. A large orbital moment of 0.69µ_B is found for Re, which is caused by the Coulomb‐enhanced spin–orbit coupling. By applying pressure, a semiconductor to half‐metal transition is observed through 5% volume compression.