Structure-property relationships molecular solids

Huffman in the X-ray Molecular Structure Center. From 1992 to 1994 he joined the research group of Professor John D. Corbett at Iowa State University where he pursued synthetic solid-state chemistry research exploring structure/property relationships. In 1994 he joined the faculty of the Department of Chemistry at North Carolina State University where he is a full professor of Inorganic Chemistry pursuing synthetic, structural and mechanistic investigations in inorganic condensed matter. He has published more than 70 research papers and has several patented discoveries. He received an NSF CAREER award in 1995, was named a Cottrell Scholar of the Research Corporation in 1997, and received a Sigma Xi Research Award in 1999. 

There are a number of considerations that must be addressed when formulating quantitative 13c NMR procedures - these include solvent effects, spectral overlap, line widths, dynamic and nuclear Overhauser effects and detailed assignments. The steps required to develop sound quantitative methods will be the subject of this chapter. It is imperative that excellent quantitative methods be established so that NMR can be utilized in studies of polymer structure-property relationships. Polymer molecular structure needs to be related to the incipient solid state structure and ultimately to observed solid state physical properties such as density, flexural moduli, environmental stress cracking behavior, to name a few. 

This method has been proposed for developing structure-property relationships of nano-structured materials and works as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with equivalent-continuum models. It has been shown that this substitution may be accomplished by equating the molecular potential energy of a nano-structured material with the strain energy of representative truss and continmrm models. 

FIGURE 1.5 Multiscale modeling in computational pharmaceutical solid-state chemistry. Here DEM and FEM are discrete and finite element methods MC, Monte Carlo simulation MD, molecular dynamics MM, molecular mechanics QM, quantum mechanics, respectively statistical approaches include knowledge-based models based on database analysis (e.g., Cambridge Structure Database [32]) and quantitative structure property relationships (e.g., group contributions models [33a]). 

Concept of Structure-Property Relationships in Molecular Solids and Polymers... 

The supramolecular self-assembly approach in the solid state from solution, leading to well defined nanostructures has been discussed in a comprehensive paper that describes the main features related to this method interactions of macromolecules with the substrate surface, design of well defined molecular structure, and use of block copolymers have been considered in a joint experimental-theoretical approach, in view of understanding the structure-property relationship of conjugated nanostructures [30],... 

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