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670. HABIT95: A Program for Predicting the Morphology of
Molecular Crystals as a Function of the Growth
Environment
by G. Clydesdale a,d, K. J. Roberts a,b,d*, R. Docherty
c
a Department of Pure and Applied Chemistry
University of Strathclyde, Glasgow G1 1XL, UK
b CCLRC - Daresbury Laboratory, Warrington WA4 4AD, UK
c ZENECA Specialties, Hexagon House, P. O. Box 42
Blackley, Manchester M9 3DA, UK
d Present address: Department of Mechanical and
Chemical Engineering, Heriot-Watt University,
Riccarton, Edinburgh EH14 4AS, UK
*Communicating author
Understanding the shape of crystalline materials is of
fundamental importance to crystal scientists. As it
also underpins the science and technology behind a
range of important industrial processes, it is of great
use to be able to model the habit of both homogeneous
and heterogeneous systems. The computer program
HABIT95 has been developed to aid in such
investigations and generally gives good agreement
between observed and predicted crystals. Using the
internal structure as a starting point, the atom-atom
approximation is used to determine the intermolecular
interactions in a molecular crystal. Summing all the
atom--atom interactions yields the lattice energy.
Calculating the interactions along specific
crystallographic directions allows the slice and
attachment energies to be calculated. The attachment
energy is a measure of the relative growth rate along
those directions, and consequentlythe growth
morphology can be modelled. The effect of
solvents/impurities is considered by calculating
modified attachment-energy terms leading to simulated
habit-modified morphologies. Detailed analysis of
intermolecular and interatomic bonding is possible.
The program is supplied as source code along with a
detailed manual and a number of test input and output
files.
Special Note: QCPE is distributing this program on a
royalty basis. The normal QCPE fee schedule does not
apply. The noncommercial price is $600.00; the price
to commercial clients is $3,000.00.
A signed license agreement is required at the time the
order is placed. A copy of the license agreement is
enclosed with this issue of the Bulletin.
Lines of Code: 6711
FORTRAN 77 (Silicon Graphics)
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