Molecular packing analysis

Williams, D. E. (1996). Ab initio molecular packing analysis. Acta Cryst. A52, 326-8. 

D. E. Williams and T. L. Starr, Comput. Chem., 1, 173 (1977). Calculation of the Crystal Structures of Hydrocarbons by Molecular Packing Analysis. 

D. E. Williams, Acta Crystallogr., Sect. A, 28, 629 (1972). Molecular Packing Analysis. 

A. Kvick and J. H. Noordik, Acta Crystallogr., Sect. B, 33, 2862 (1977). Hydrogen Bond Studies. CXXl. Structure Determination of 2-Amino-4-methylpyridine by Molecular Packing Analysis and X-Ray Diffraction. 

D. E. Williams, Program mpa/mpg. Molecular Packing Analysis/Molecular Packing Graphics, 1996. Department of Chemistry, University of Louisville, Louisville, KY 40292. 

T. Shoda, K. Yamahara, K. Okazaki, and D. E. Williams, ]. Mol. Struct. (THEOCHEM). 3J3,267 (1995). Molecular Packing Analysis of Benzene Crystals. Part 2. Prediction of Experimental Crystal Structure Polymorphs at Low and High Pressure. 

Dahl. T. Molecular packing analysis of molecular 40. complexes containing hexafluorobenzene or fluoranil. 

Williams DE (1999) Molecular Packing Analysis Version 2. Chemistry Dept, University of Louisville... 

Williams, D. E. J. Chem. Phys. 1967,47,4680-4684 Wdliams, D. E. Starr, T. L. Calculation of the crystal structures of hydrocarbons by molecular packing analysis, Comp. Chem. 1977,1,173-177 Hsu, L.-Y. Wdliams, D. E. Intermolecular potential-function models for crystalline perchlorohydrocarbons, Acta Cryst. 1980, A36, 277-281 Cox, S. R. Hsu, L.-Y. Williams, D. E. Nonbonded potential function models for crystalline oxohydrocarbons, Acta Cryst. 1981, A37, 293-301 Williams, D. E. Cox, S. R. Nonbonded potentials for aza-hydrocarbons the importance of coulombic interactions, Acta Cryst. 1984, B40, 404 17 Williams, D. E. Houpt, D. J. Fluorine nonbonded potentials derived from crystalline perfluorocarbons, Acta Cryst. 1986, B42,286-295. The Williams force field requires the calculation of atomic point and site charges for each molecule. The hydrocarbon force field was later improved (Williams, D. E. Improved intermolecular force field for crystalline hydrocarbons containing four- or three-coordinates carbon, J. Mol. Struct. 1999,485-486, 321-347)... 

The instrumentation of HdC, including a pump, an injector, a column (set), a detector, and a recorder or computer, is very similar to size exclusion chromatography SEC). The essence of this technique is the column. There are two types of HdC columns open microcapillary tubes and a nonporous gel-packed column. This chapter emphasizes column technology and selection and the applications of this technique on the molecular weight analysis of macromolecules. 

The new interface model and the concept for the carbon black reinforcement proposed by the author fundamentally combine the structure of the carbon gel (bound mbber) with the mechanical behavior of the filled system, based on the stress analysis (FEM). As shown in Figure 18.6, the new model has a double-layer stmcture of bound rubber, consisting of the inner polymer layer of the glassy state (glassy hard or GH layer) and the outer polymer layer (sticky hard or SH layer). Molecular motion is strictly constrained in the GH layer and considerably constrained in the SH layer compared with unfilled rubber vulcanizate. Figure 18.7 is the more detailed representation to show molecular packing in both layers according to their molecular mobility estimated from the pulsed-NMR measurement. 

Dorset, D.L. and McCourt (1994). Disorder and the molecular packing of Cgo buckminsterfullerene a direct electron crystallographic analysis Acta Cryst A50, 344-351. 

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