Thermomechanical modeling of the thermo-order-mechanical coupling behaviors in liquid crystal elastomers

Liquid crystal elastomer is a kind of anisotropic polymeric material, with complicated micro-structures and thermo-order-mechanical coupling behaviors. In this paper, we propose a method to systematically model these coupling behaviors. We derive the constitutive model in full tensor structure according to the Clausius-Duhem inequality. Two of the constitutive equations represent the mechanical equilibrium and the other two represent the phase equilibrium. Choosing the total free energy as the combination of the neo-classical free energy and the Landau-de Gennes nematic free energy, we obtain the Cauchy stress-deformation gradient relation and the order-mechanical coupling equations. We find the analytical homogeneous solutions of the deformation for the typical mechanical loadings, such as uniaxial stretch, and simple shear in any directions. We also compare the compression behavior of prolate liquid crystal elastomers with the stretch behavior of oblate liquid crystal elastomers. As a result, the stress, strain, temperature, order parameter, biaxiality and the direction of the director of liquid crystal elastomers couple with each other. When the prolate liquid crystal elastomer sample is stretched in the direction parallel to its director, the deviatoric stress makes the mesogens more order and increase the transition temperature. When the sample is sheared or stretched in the direction non-parallel to the director, the director of the liquid crystal elastomer will rotate, and the biaxiality will be induced. Because of the order-mechanical coupling, under infinitesimal deformation, liquid crystal elastomer has anisotropic Young’s modulus and zero shear modulus in the direction parallel or perpendicular to the director. While for the oblate liquid crystal elastomers, the stretch parallel to the director will cause the rotation of the director and induce the biaxiality.     

Solutions for the storage and handling of SPINE standard pucks

Currently there is no rack system for the long‐term storage of SPINE pucks in spite of their commercial availability and heavy usage at the ESRF. The only way to store pucks is in transport dewar canisters which presents a number of limitations and drawbacks. Here a simple affordable rack for storing SPINE pucks is described, which we believe is accessible to not only synchrotrons but also both academic and industrial research laboratories.     

Formation of Intermediate Layers for Immobilization of Biomacromolecules by Self‐Assembling and Reduction of Phenyldiazonium Salts. A Comparative Study

Two types of biomolecules were tested in the comparison of usefulness of two ways of formation of the intermediate layers at electrodes: a 20‐nucleotide DNA sequence and glucose oxidase. Chronocoulometric, amperometric, electrochemical impedance and PM‐IRRAS experiments proved that the layers obtained by electroreduction of diazonium salts are much more stable and more efficient in the accumulation of biomolecules compared to layers obtained by self‐assembling of appropriate thiols.     

Electronic band structure of InPxSb1−x alloys

The investigation of optoelectronic properties of zinc-blende InP_xSb_1−x, semiconducting alloys by pseudopotential calculations is studied. The scheme uses the local empirical pseudopotential method, which involves the disorder effect into the virtual crystal approximation by introducing an effective potential disorder. Various quantities for the alloy of interest are calculated. The obtained results show a reasonable agreement with the available experimental data. Special attention has also been given to the compositional dependence of these studied quantities.     

DECAY RATE OF SAINT-VENANT END EFFECTS FOR PLANE DEFORMATIONS OF PIEZOELECTRIC-PIEZOMAGNETIC SANDWICH STRUCTURES

This paper is concerned with the decay of Saint-Venant end effects for plane deformations of piezoelectric （PE）-piezomagnetic （PM） sandwich structures, where a PM layer is located between two PE layers with the same material properties or reversely. The end of the sandwich structure is subjected to a set of self-equilibrated magneto-electro-elastic loads. The upper and lower surfaces of the sandwich structure axe mechanically free, electrically open or shorted as well as magnetically open or shorted. Firstly the constitutive equations of PE mate- rials and PM materials for plane strain are given and normalized. Secondly, the simplified state space approach is employed to arrange the constitutive equations into differential equations in a matrix form. Finally, by using the transfer matrix method, the characteristic equations for eigen- values or decay rates axe derived. Based on the obtained characteristic equations, the decay rates for the PE-PM-PE and PM-PE-PM sandwich structures are calculated. The influences of the electromagnetic boundary conditions, material properties of PE layers and volume fraction on the decay rates are discussed in detail.     

Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal

Different biomolecular force fields (OPLS‐AA, AMBER03, and GROMOS96) in conjunction with SPC, SPC/E and TIP3P water models are assessed for molecular dynamics simulations in a tetragonal lysozyme crystal. The root mean square deviations for the C_a atoms of lysozymes are about 0.1 to 0.2 nm from OPLS‐AA and AMBER03, smaller than 0.4 nm from GROMOS96. All force fields exhibit similar pattern in B‐factors, whereas OPLS‐AA and AMBER03 accurately reproduce experimental measurements. Despite slight variations, the primary secondary structures are well conserved using different force fields. Water diffusion in the crystal is approximately ten‐fold slower than in bulk phase. The directional and average water diffusivities from OPLS‐AA and AMBER03 along with SPC/E model match fairly well with experimental data. Compared to GROMOS96, OPLS‐AA and AMBER03 predict larger hydrophilic solvent‐accessible surface area of lysozyme, more hydrogen bonds between lysozyme and water, and higher percentage of water in hydration shell. SPC, SPC/E and TIP3P water models have similar performance in most energetic and structural properties, but SPC/E outperforms in water diffusion. While all force fields overestimate the mobility and electrical conductivity of NaCl, a combination of OPLS‐AA for lysozyme and the Kirkwood‐Buff model for ions is superior to others. As attributed to the steric restraints and surface interactions, the mobility and conductivity in the crystal are reduced by one to two orders of magnitude from aqueous solution. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010