Dynamic analysis of polymeric fluid in shear flow for dumbbell model with internal viscosity

The dynamic analysis of semi-flexible polymers,such as DNA molecules,is an important multiscale problem with a wide range of applications in science and bioengineering.In this contribution,a dumbbell model with internal viscosity was studied in steady shear flows of polymeric fluid.The tensors with moments other than second moment were approximated in the terms of second moment tensor.Then,the nonlinear algebraic equation of the second moment conformation tensor was calculated in closed form.Finally,substituting the resulting conformation tensor into the Kramers equation of Hookean spring force,the constitutive equations were obtained.The shear material properties were discussed for different internal viscosities and compared with the results of Brownian dynamics simulation.

POLYMER NETWORKS BY MOLECULAR DYNAMICS SIMULATION: FORMATION, THERMAL, STRUCTURAL AND MECHANICAL PROPERTIES

A molecular dynamics simulation method is presented and used in the study of the formation of polymer networks. We study the formation of networks representing the methylene repeating units as united atoms. The network formation is accomplished by cross-linking polymer chains with dedicated functional end groups. The simulations reveal that during the cross-linking process, initially branched molecules are formed before the gel point; approaching the gel point, larger branched entities are formed through integration of smaller branched molecules, and at the gel point a network spanning the simulation box is obtained; beyond the gel point the network continues to grow through the addition of the remaining molecules of the sol phase onto the gel （the network）; the final completion of the reaction occurs by intra-network connection of dangling ends onto unsaturated cross-linkers. The conformational properties of the strands in the undeformed network are found to be very similar with the conformational properties of the chains before cross-linking. The uniaxial deformation of the formed networks is investigated and the modulus determined from the stress-strain curves shows reciprocal scaling with the precursor chain length for networks formed from sufficiently large precursor chains （N≥ 20）.

Modeling large reversible electric-field-induced strain in ferroelectric materials using 90° orientation switching

Reversible large electric-field-induced strain caused by reversible orientation switchings in BaTiO3 is modeled using the Landau's theory of phase transition. A triple well free energy function is constructed. Each of its minima is associated with one of the polarization orientations involved. Nonlinear constitu- tive laws accounting for reversible orientation switchings and electrostriction effects are obtained by using thermodynamic equilibrium conditions. Hysteretic dynamics of one-dimensional structures is described by coupled nonlinear differential equations. Double hysteretic loops in the electric and me- chanic fields are both successfully modeled. Giant reversible electrostriction is modeled as a conse-quence of reversible orientation switchings via electro-mechanical couplings. Comparisons with ex-perimental results reported in literatures are presented.