The characterization of nanoparticles and polymer constituents of advanced polymeric materials for manufacturing and medical application is an essential element in the design of new materials for specialized applications. This problem is made complicated in general by the diversity and complexity of the geometrical structures of both the nanoparticles and the polymers comprising the nanocomosite matrix, requiring the development of new and refined measurements and computational methods. The program ZENO constitutes a versatile computational tool for predicting basic solution properties that are conventionally used to characterize polymer and nanoparticle properties such as diffusion coefficient, sedimentation coefficient, intrinsic viscosity and virial coefficients related to electrical conductivity. In this talk, the principles behind the ZENO calculation and representative applications of this method are given on the use of this program for nanoparticle and polymer characterization and property estimation of nanocomposites. particular emphasis is given to nanoparticles having irregular nanofiber and sheet-like morphologies that are often found in both synethetic (carbon nanotubes and graphene) and natural (cellulose and exfloiated clay) materials. Issues associated with the interfacial zone are also discussed based on molecular dynamics simulations of model nanoparticles in a matrix of coarse-grained polymers.<br/>

Intrinsic properties of materials containing natural nanofibers and nanosheets having a realistic geometry

251st National Meeting (2016)

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