UNIVERSITI TEKNOLOGI MARA

PROGRESS REPORT FORM FOR FINAL YEAR RESEARCH PROJECT 1 (CHE687 / CBE694)
(EH220, EH221 & EH222)

Name
ID
Supervisor
Title

: Norhafizah binti Ismail Nasiruddin

: 2013229782
: Dr. Siti Nurul Ain Yusof
: Prediction of Energetic Surface Interaction of Urea Urea Crystals using Molecular Modeling Technique.
Summary of Journal

TITLE

YEARS /
AUTHOR

SOURCE /
NAME OF
JOURNAL

PROBLEM
STATEMENT

TECHNIQUE /
METHODOLOGY

REMARK/FINDINGS

CONCLUSION &
RECOMMENDATION

Simulating
vapor
growth
morphology
of crystalline
urea using
modified
attachment
energy
model

M. K.
Singh,
Arup
Banerjee
& P. K.
Gupta
(2012)

Journal of
Crystal
Growth

Every type of
model gives
different
result in
predicting
growth
morphology
of urea
crystal which
we want to
know the
most effective
model.

Create slices from

bulk crystal
maintain crystal
charges (slice
generation)
identify surface
termination
calculate required
displacement
fragmented
molecule obtain
relax structure.
Computational
method using
CRYSTAL09

Optimized structure
and molecular layer
energy was obtain
by using HarteeFock (HF) and
density functional
theory method.
Prediction growth
shape of urea crystal
obtain using 50%
BSSE correction and
100% BSSE
correction

Using HP model, the

vapor growth shape
has been predicted.
Relation between
molecular orientation
and surface relaxation
to vapor growth
morphology of urea.

UNIVERSITI TEKNOLOGI MARA

PROGRESS REPORT FORM FOR FINAL YEAR RESEARCH PROJECT 1 (CHE687 / CBE694)
(EH220, EH221 & EH222)

TITLE

YEARS /
AUTHOR

SOURCE /
NAME OF
JOURNAL

PROBLEM
STATEMENT

TECHNIQUE /
METHODOLOGY

REMARK/FINDINGS

CONCLUSION &
RECOMMENDATION

Analysis of
morphology
of crystals
based on
identification
of interfacial
structure

X. Y. Liu,
E. S.
Boek, W.
J. Briels,
P.
Bennema
. (1995)

Chemical
Physics

Crystal
growth to
certain
shape in
certain
environment.
Effect of
liquid phase
on growth
morphology
of crystals.

Solid fluid
interfaces involve
and relative
growth rate of the
faces of crystal.
Interfacial
structure (IS)
analysis.

PBC analysis and IS

analysis give the best
result in predicting
growth morphology of
crystal.
External factor,
growth habit and
habit-controlling
factor can change the
morphology of
crystal.

Urea produces
needlelike shape of
crystal in aqueous
solution.

Computer
prediction of
crystal
morphology

Andrew L.
Rhol
(2003)

Current
opinion in
solid state
& material
science

Way to
predict the
morphology
of crystals.

Examine
attachment and
surface energy.
Cerius
commercial
software.

Effect of solvent on
morphology.
Effect of additive on
morphology.
Dynamical
simulation.
Interaction between
growth rates and
morphology.

New develop
computer program
simulate the effect of
super saturation and
solvent to morphology
of crystal.

UNIVERSITI TEKNOLOGI MARA

PROGRESS REPORT FORM FOR FINAL YEAR RESEARCH PROJECT 1 (CHE687 / CBE694)
(EH220, EH221 & EH222)

TITLE

YEARS /
AUTHOR

SOURCE /
NAME OF
JOURNAL

PROBLEM
STATEMENT

TECHNIQUE /
METHODOLOGY

REMARK/FINDINGS

CONCLUSION &
RECOMMENDATION

HABIT95 a
program for
predicting
the
morphology
of molecular
crystals as
function of
the growth
environment
.

G.
Clydesdal
e, K. J.
Robert &
R.
Docherty
(1996)

Journal of
Crystal
Growth

The
experimental
way in
determining
morphology
of crystal is
too time
consuming
and high
cost.

Computer
software HABIT95

Modeling crystal
morphology using
attachment energy
model.
Considering the
effect of tailor-made
additive.
Vacancy method for
blocker tailor-made
additive.
Modeling polar
morphologies.

HABIT95 give better

result between
predicted and observe
crystals form.

UNIVERSITI TEKNOLOGI MARA

PROGRESS REPORT FORM FOR FINAL YEAR RESEARCH PROJECT 1 (CHE687 / CBE694)
(EH220, EH221 & EH222)

TITLE

YEARS /
AUTHOR

SOURCE /
NAME OF
JOURNAL

PROBLEM
STATEMENT

TECHNIQUE /
METHODOLOGY

REMARK/FINDINGS

CONCLUSION &
RECOMMENDATION

Modeling
the crystal
shape of
polar
organic
materials:
Prediction of
urea
crystals
growth from
polar and
nonpolar
solvent

Vered
BiskerLeib &
Michael F.
Doherty
(2001)

Crystal
Growth &
Design

In industrial,
crystallization
process
mostly
occurs in
solvent. The
shape of the
crystal will
appear as
crystal in
vapor if the
interaction of
solvent and
solute is
weak. We
have to know
if the model
provided can
predict the
shape
precisely.

Barvais-FriedelDonnay-Harker
(BFDH) model,
the equilibrium
model,
attachment
energy model,

Growth mechanism.
Application to ureasolvent system by
study the polar
organic molecule.
Barvais-FriedelDonnay-Harker
morphology
determine by using
Moran Program.
Equilibrium
morphology and
attachment energy
morphology.
BCF model
accounting for
solute-solvent
surface free energy.

BCF growth
mechanism is used to
develop new model to
predict the shape of
crystal from solution