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Register a new userElectromechanical properties of ferroelectric polymers: Finsler geometry modeling and a Monte Carlo study
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Polyvinylidene difluoride (PVDF) is a ferroelectric polymer characterized by negative strain along the direction of the applied electric field. However, the electromechanical response mechanism of PVDF remains unclear due to the complexity of the hierarchical structure across the length scales. As described in this letter, we employ the Finsler geometry model as a new solution to the aforementioned problem and demonstrate that the deformations observed through Monte Carlo simulations on 3D tetrahedral lattices are nearly identical to those of real PVDF. Specifically, the simulated mechanical deformation and polarization are similar to those observed experimentally.
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Skyrmions in chiral magnetic materials are topologically stable and energetically balanced spin configurations appearing under the presence of ferromagnetic interaction (FMI) and Dzyaloshinskii-Moriya interaction (DMI). Much of the current interest has focused on the effects of magneto-elastic coupling on these interactions under mechanical stimuli, such as uniaxial stresses for future applications in spintronics devices. Recent studies suggest that skyrmion shape deformations in thin films are attributed to an anisotropy in the coefficient of DMI, such that $D_{x}! ot=!D_{y}$, which makes the ratio $lambda/D$ anistropic, where the coefficient of FMI $lambda$ is isotropic. It is also possible that $lambda_{x}! ot=!lambda_{y}$ while $D$ is isotropic for $lambda/D$ to be anisotropic. In this paper, we study this problem using a new modeling technique constructed based on Finsler geometry (FG). Two possible FG models are examined: In the first (second) model, the FG modeling prescription is applied to the FMI (DMI) Hamiltonian. We find that these two different FG models results are consistent with the reported experimental data for skyrmion deformation. We also study responses of helical spin orders under lattice deformations corresponding to uniaxial extension/compression and find a clear difference between these two models in the stripe phase, elucidating which interaction of FMI and DMI is deformed to be anisotropic by uniaxial stresses.
A coarse-grained simulation model eliminates microscopic degrees of freedom and represents a polymer by a simplified structure. A priori, two classes of coarse-grained models may be distinguished: those which are designed for a specific polymer and reflect the underlying atomistic details to some extent, and those which retain only the most basic features of a polymer chain (chain connectivity, short-range excluded-volume interactions, etc.). In this review we mainly focus on the second class of generic polymer models, while the first class of specific coarse-grained models is only touched upon briefly.
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible, elastic polymers depend on the precise chain length. Performing multicanonical Monte Carlo simulations, we faced several computational challenges in connection with liquid-solid and solid-solid transitions. For this reason, we developed novel methods and update strategies to overcome the arising problems. We introduce novel Monte Carlo moves and two extensions to the multicanonical method.
The non-equilibrium dynamics of condensation phenomena in nano-pores is studied via Monte Carlo simulation of a lattice gas model. Hysteretic behavior of the particle density as a function of the density of a reservoir is obtained for various pore geometries in two and three dimensions. The shape of the hysteresis loops depend on the characteristics of the pore geometry. The evaporation of particles from a pore can be fitted to a stretched exponential decay of the particle density $rho_f(t) sim exp [ -(t/tau)^beta]$. Phase separation dynamics inside the pore is effectively described by a random walk of the non-wetting phases. Domain evolution is significantly slowed down in presence of random wall-particle potential and gives rise to a temperature dependent growth exponent. On the other hand roughness of the pore wall only delays the onset of a pure domain growth.
Extensive Monte Carlo results are presented for a lattice model of a bottle-brush polymer under good solvent or Theta solvent conditions. Varying the side chain length, backbone length, and the grafting density for a rigid straight backbone, both radial density profiles of monomers and side chain ends are obtained, as well as structure factors describing the scattering from a single side chain and from the total bottle-brush polymer. To describe the structure in the interior of a very long bottle-brush, a periodic boundary condition in the direction along the backbone is used, and to describe effects due to the finiteness of the backbone length, a second set of simulations with free ends of the backbone is performed. In the latter case, the inhomogeneity of the structure in the direction along the backbone is carefully investigated. We use these results to test various phenomenological models that have been proposed to interpret experimental scattering data for bottle-brush macromolecules. These models aim to extract information on the radial density profile of a bottle-brush from the total scattering via suitable convolution approximations. Possibilities to improve such models, guided by our simulation results, are discussed.
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