On the study of crystal growth via interfacial analysis and string optimization

CrystEngComm ◽  
2014 ◽  
Vol 16 (27) ◽  
pp. 6224-6233 ◽  
Author(s):  
Adam Idu Jion ◽  
Raj Rajagopalan
Keyword(s):  
Crystal Growth ◽  
Statistical Mechanics ◽  
Computer Simulations ◽  
Activation Energies ◽  
Flexible Molecules ◽  
Solution Interface ◽  
Interfacial Analysis

Mathematical ‘strings’ can be used with computer simulations and statistical mechanics to calculate the fraction of growth units and activation energies of flexible molecules present at the crystal–solution interface.

Self-assembly of conformationally flexible molecules under 2D confinement: structural analysis from computer simulations

2018 ◽  
Vol 54 (63) ◽  
pp. 8749-8752 ◽  
Author(s):  
Damian Nieckarz ◽  
Paweł Szabelski
Keyword(s):  
Monte Carlo ◽  
Structural Analysis ◽  
Monte Carlo Simulations ◽  
Computer Simulations ◽  
Self Assembly ◽  
Flexible Molecules

Monte Carlo simulations reveal the role of surface conformers in self-assembly on crystalline supports.

The growth of calcium metasilicate polymorphs from supercooled melts and glasses

1978 ◽  
Vol 42 (323) ◽  
pp. 325-335 ◽  
Author(s):  
R. M. Weston ◽  
P. S. Rogers
Keyword(s):  
Experimental Data ◽  
Crystal Growth ◽  
Amorphous Phase ◽  
Activation Energies ◽  
Heat Treatments ◽  
Temperature Transformation ◽  
Isothermal Heat Treatments ◽  
Transformation Diagrams ◽  
Anionic Groups

SummaryThe morphology of calcium metasilicate produced during the crystallization of glasses and melts of approximately metasilicate composition has been investigated. Both isothermal heat treatments and a dynamic crystal-pulling technique were employed. The crystallization took place by a dendritic or spherulitic mechanism, according to which of the crystal polymorphs is stable under the prevailing conditions. The morphology of the crystals is controlled by the ease with which the anionic groups present in the amorphous phase can be incorporated into the growing crystals. This is reflected in the values of the activation energies of crystal growth found for α-CaSiO3 (160 kJ mol−1) and for β-CaSiO3 (319 to 383 kJ mol−1). The Keith and Padden theory of spherulitic crystallization was verified for the growth of β-CaSiO3 over a range of supercoolings. Time-temperature-transformation diagrams have been constructed from the experimental data.

Computer simulations of crystal growth defects

1999 ◽  
Vol 151 (1-4) ◽  
pp. 317-323
Author(s):  
G. Heide ◽  
H. Follner ◽  
R. A. Jackson ◽  
P. J. Wilde
Keyword(s):  
Crystal Growth ◽  
Computer Simulations ◽  
Growth Defects

Mechanisms of heterogeneous crystal growth in atomic systems: Insights from computer simulations

2005 ◽  
Vol 123 (20) ◽  
pp. 204722 ◽  
Author(s):  
M. S. Gulam Razul ◽  
J. G. Hendry ◽  
P. G. Kusalik
Keyword(s):  
Crystal Growth ◽  
Computer Simulations ◽  
Atomic Systems
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