Direct Models Of Polymers Interfaces And Clusters

Direct Models of Polymers, Interfaces, and Clusters

Interface / Interphase in Polymer Nanocomposites

Significant research has been done in polymeric nanocomposites and progress has been made in understanding nanofiller-polymer interface and interphase and their relation to nanocomposite properties. However, the information is scattered in many different publication media. This is the first book that consolidates the current knowledge on understanding, characterization and tailoring interfacial interactions between nanofillers and polymers by bringing together leading researchers and experts in this field to present their cutting edge research. Eleven chapters authored by senior subject specialists cover topics including: Thermodynamic mechanisms governing nanofiller dispersion, engineering of interphase with nanofillers Role of interphase in governing the mechanical, electrical, thermal and other functional properties of nanocomposites, characterization and modelling of the interphase Effects of crystallization on the interface, chemical and physical techniques for surface modification of nanocellulose reinforcements Electro-micromechanical and nanoindentation techniques for interface evaluation, molecular dynamics (MD) simulations to quantify filler-matrix adhesion and nanocomposite mechanical properties.

Handbook of Computational Chemistry

The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.