Molecular modeling of bulk impurity segregation and impurity-mediated crystal habit modification of naphthalene and phenanthrene in the presence of heteroimpurity species

Journal of Physical Chemistry B

Volumn 107, Issue 20, 2003, Pages 4826-4833

  Clydesdale, Graham ^a   Hammond, Robert B ^a   Roberts, Kevin J ^a  

^a UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVES; BINDING ENERGY; COMPUTER SIMULATION; CRYSTAL GROWTH; CRYSTAL IMPURITIES; CRYSTAL LATTICES; CRYSTAL ORIENTATION; CRYSTALLIZATION; MORPHOLOGY; NAPHTHALENE; SOLIDIFICATION;

ANTHRACENE; BULK IMPURITY SEGREGATION; HABIT MODIFYING IMPURITIES; HETEROIMPURITY SPECIES; PHENANTHRENE;

MOLECULAR DYNAMICS;

EID: 0038282820     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp022423o     Document Type: Article

References (38)

1. (a) Clydesdale, G.; Roberts, K. J.; Docherty, R. Comput. Phys. Commun. 1991, 64, 331.
2. (b) Clydesdale, G.; Roberts, K. J.; Docherty, R. J. Cryst. Growth, 1996, 166, 78.
3. (c) Clydesdale, G.; Roberts, K. J.; Docherty, R. QCPE Bulletin, QCPE Program no. 670; Quantum Chemistry Program Exchange, Indiana University: Bloomington, IN, 1996, Vol. 16, Issue 3, p 1
4. (d) HABIT2000. Unpublished results.
5. Clydesdale, G.; Roberts, K. J.; Walker, E. M. In Molecular Solid State: Synthesis, Structure, Reactions and Applications, Volume 2, Theoretical Aspects and Computer Modelling; Gavezotti, A., Ed.; Wiley: Chichester, U.K., 1996; Chapter 7, p 506.
6. Clydesdale, G.; Docherty, R.; Roberts, K. J. In Colloid and Surface Engineering: Controlled Droplet, Bubble and Particle Formation; Wedlock, D., Ed.; Butterworth-Heinemann: London, 1993; p 95
7. Clydesdale, G.; Roberts, K. J. In Science and Technology of Crystal Growth. Lectures Given at the Ninth International Summer School on Crystal Growth, June 11-15, 1995; van der Eerden, J. P., Buinsma, O. S. C., Eds.; Kluwer Academic Press: Dordrecht, The Netherlands, 1995; p 367.
8. Lahav, M.; Berkovitch-Yellin, Z.; van Mil, J.; Addadi, L.; Idelson, M.; Leiserowitz, L. Isr. J. Chem. 1985, 25, 353.
9. Addadi, L.; Berkovitch-Yellin, Z.; Weissbuch, I.; Lahav, M.; Leiserowitz, L. Top. Stereochem. 1986, 16, 1-85.
10. Berkovitch-Yellin, Z. J. Am. Chem. Soc. 1985, 107, 8239.
11. Hartman, P.; Bennema, P. J. Cryst. Growth 1980, 49, 145.
12. Gibbs, J. W. Trans. Acad. Conn. 1985, 3.
13. The Equilibrium of Heterogeneous Substances (Scientific Papers, Vol. 1); Longmans Green: New York, 1928 and Collected Works; Longmans Green: New York, 1906.
14. Wulff, G. Z. Kristallogr. 1901, 34, 499.
15. CERIUS molecular modelling software for materials research, version 2.0; Molecular Simulations Inc.: Burlington, MA, and Cambridge, U.K.
16. Docherty, R. Modelling the Morphology of Molecular Crystals, Ph.D. Thesis, University of Strathclyde, Glasgow, U.K., 1989.
17. Roberts, K. J.; Yoon, X. S.; Sherwood, J. N.; Docherty, R. Chem. Mater. 1994, 6, 1099.
18. Clydesdale, G.; Roberts, K. J.; Lewtas, K.; Docherty, R. J. Cryst. Growth 1994, 141, 443.
19. Clydesdale, G.; Roberts, K. J.; Docherty, R. Crystal Growth of Organic Materials; Myerson, A., Green, D. A., Meenan, P., Eds.; Conference Proceedings Series 1054-7487; American Chemical Society: Washington DC, 1996; pp 43-52.
20. Clydesdale, G. The Development of Predictive Approaches for Modelling the Polymorphic Stability and Crystal Habit of Normal Alkanes and Other Molecular Crystals. Ph.D. Thesis, University of Strathclyde, Glasgow, U.K., 1991.
21. Clydesdale, G.; Docherty, R.; Roberts, K. J. J. Cryst. Growth 1994, 135, 331.
22. Clydesdale, G.; Roberts, K. J.; Lewtas, K. Mol. Cryst. Liq. Cryst. 1994, 248, 243.
23. Bladon, P.; Breckinridge, R. INTERCHEM 6.1; QCPE Bulletin; Quantum Chemistry Program Exchange, Indiana University: Bloomington, IN, 1994; Vol. 14, Issue 3, p 47.
24. Williams, D. E. J. Chem. Phys. 1966, 45, 3370.
25. Kitaigorodskii, A. I. Tetrahedron 1961, 14, 230.
26. Buckingham, R.; Corner, J. Proc. R. Soc. London 1947, 189, 118.
27. Stewart, J. Comput.-Aided Mol. Des. 1990, 4, 1.
28. Williams, D. E. Acta Crystallogr., Sect. A 1972, 28, 629-635.
29. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipies in FORTRAN 77, The Art of Scientific Computing, 2nd ed.; Cambridge University Press: Cambridge, U.K., 1996; p 421.
30. McArdle, B. J.; Sherwood, J. N. Chem. Ind., 1985, April 269.
31. (b) McArdle, B. J.; Sherwood, J. N.; Damask, A. C. J. Cryst. Growth 1987, 22, 193.
32. Trotter, J. Acta Crystallogr. 1961, 14, 1135.
33. Ponomarev, V. I.; Filipenko, O. S.; Atovmyan, L. O. Kristallographia 1976, 21, 392.
34. Jetten, L. A. M. J. Ph.D. Thesis, University of Nijmegen, The Netherlands, 1983.
35. Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B. Acta Crystallogr., Sect. B 1990, 46, 830.
36. Mason, R. Acta Crystallogr. 1964, 17, 547.
37. Hammond, R. B.; Roberts, K. J.; Docherty, R.; Edmondson, M.; Gairns, R. J. Chem. Soc., Perkin Trans. 1996, 2, 1527.
38. Hammond, R. B.; Roberts, K. J.; Docherty, R.; Edmondson, M. J. Phys. Chem. B 1997, 101, 6532.