Improvement of a Model for Crystal Habit Prediction | Zendy

Schmiech P. | Zendy; Ulrich J. | Zendy

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Improvement of a Model for Crystal Habit Prediction

Author(s) -

Schmiech P.,

Ulrich J.

Publication year - 2004

Publication title -

chemical engineering and technology

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.403

H-Index - 81

eISSN - 1521-4125

pISSN - 0930-7516

DOI - 10.1002/ceat.200403209

Subject(s) - crystal habit , crystal (programming language) , habit , order (exchange) , crystal structure , materials science , computer science , biological system , crystallography , thermodynamics , chemistry , physics , crystallization , psychology , biology , programming language , social psychology , business , finance

Periodic Bond Chains (PBC‐vectors) are used to improve the results of the build‐in approach in order to predict crystal habits by means of molecular modeling. A computer program was developed to find the PBCs and to investigate their changes as a result of the presence of additives. As a result the build‐in approach could be improved by incorporating a correction factor and the predicted crystal habits by the PBC model are in a good agreement with experimental results.

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