Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution
DOI: 10.1016/J.JCRYSGRO.2006.05.020
关键词: Solvation 、 Dissolution 、 Monte Carlo method 、 Kinetic Monte Carlo 、 Crystal growth 、 Length scale 、 Thermodynamics 、 Chemistry 、 Dynamic Monte Carlo method 、 Physical chemistry 、 Molecular dynamics
摘要: The growth of urea crystals from water and methanol solutions has been studied with kinetic Monte Carlo simulations. Parameters for the simulations were derived atomistic molecular dynamics dissolution solutions. This approach allows effect solvation on kinetics to be fully included while extending size simulation micrometre length scale millisecond timescale.
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H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, J. Hermans, Interaction Models for Water in Relation to Protein Hydration The Jerusalem Symposia on Quantum Chemistry and Biochemistry. pp. 331- 342 ,(1981) , 10.1007/978-94-015-7658-1_21
S. Boomadevi, R. Dhanasekaran, P. Ramasamy, Investigations on Nucleation and Growth Kinetics of Urea Crystals from Methanol Crystal Research and Technology. ,vol. 37, pp. 159- 168 ,(2002) , 10.1002/1521-4079(200202)37:2/3<159::AID-CRAT159>3.0.CO;2-Y
Stefano Piana, Julian D. Gale, Understanding the barriers to crystal growth: dynamical simulation of the dissolution and growth of urea from aqueous solution. Journal of the American Chemical Society. ,vol. 127, pp. 1975- 1982 ,(2005) , 10.1021/JA043395L
William G. Hoover, Canonical dynamics: Equilibrium phase-space distributions Physical Review A. ,vol. 31, pp. 1695- 1697 ,(1985) , 10.1103/PHYSREVA.31.1695
Sean Fleming, Andrew Rohl, GDIS: a visualization program for molecular and periodic systems Zeitschrift Fur Kristallographie. ,vol. 220, pp. 580- 584 ,(2005) , 10.1524/ZKRI.220.5.580.65071
S. Swaminathan, B. M. Craven, R. K. McMullan, The crystal structure and molecular thermal motion of urea at 12, 60 and 123 K from neutron diffraction Acta Crystallographica Section B-structural Science. ,vol. 40, pp. 300- 306 ,(1984) , 10.1107/S0108768184002135
E. S. Boek, W. J. Briels, D. Feil, Interfaces between a saturated aqueous urea solution and crystalline urea : A molecular dynamics study The Journal of Physical Chemistry. ,vol. 98, pp. 1674- 1681 ,(1994) , 10.1021/J100057A022
Jiann-Shing Lee, Hsiu-Ru Wang, Yoshiyuki Iizuka, Shu-Cheng Yu, Crystal structure and Raman spectral studies of BaSO4—PbSO4 solid solution Zeitschrift Fur Kristallographie. ,vol. 220, pp. 1- 9 ,(2005) , 10.1524/ZKRI.220.1.1.58891
Miles Pickering, The entropy of dissolution of urea Journal of Chemical Education. ,vol. 64, pp. 723- ,(1987) , 10.1021/ED064P723
Erin M. Duffy, Daniel L. Severance, William L. Jorgensen, Urea: Potential Functions, log P, and Free Energy of Hydration Israel Journal of Chemistry. ,vol. 33, pp. 323- 330 ,(1993) , 10.1002/IJCH.199300039