Efficient calculation of microscopic dissolution rate constants: The aspirin-water interface

Journal of Physical Chemistry Letters

Volumn 5, Issue 21, 2014, Pages 3859-3862

  Schneider, Julian ^a   Reuter, Karsten ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALS; DISSOLUTION;

ATOMIC-SCALE MECHANISMS; BIAS POTENTIAL; CHEMICAL EQUATIONS; CRYSTAL DISSOLUTION; MICROSCOPIC DISSOLUTION; MOLECULAR SIMULATIONS; ORGANIC CRYSTAL; WATER INTERFACE;

RATE CONSTANTS;

EID: 84908615702     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz501939c     Document Type: Article

References (27)

1. Lüttge, A.; Arvidson, R. S.; Fischer, C. A Stochastic Treatment of Crystal Dissolution Kinetics. Elements 2013, 9, 183-188.
2. Lasaga, A. C.; Lüttge, A. Variation of Crystal Dissolution Rate Based on a Dissolution Stepwave Model. Science 2001, 291, 2400-2404.
3. Dokoumetzidis, A.; Macheras, P. A Century of Dissolution Research: From Noyes and Whitney to the Biopharmaceutics Classification System. Int. J. Pharm. 2006, 321, 1-11.
4. Burton, W. K.; Cabrera, N.; Frank, F. C. The Growth of Crystals and the Equilibrium Structure of their Surfaces. Philos. Trans. R. Soc. 1951, 243, 299-358.
5. Lovette, M. A.; Robben Browning, A.; Griffin, D. W.; Sizemore, J. P.; Snyder, R. C.; Doherty, M. F. Crystal Shape Engineering. Ind. Eng. Chem. Res. 2008, 47, 9812-9833.
6. Nernst, W. Theorie der Reaktionsgeschwindigkeit in Heterogenen Systemen. Z. Phys. Chem. 1904, 47, 52.
7. Edwards, L. The Dissolution and Diffusion of Aspirin in Aqueous Media. Trans. Faraday Soc. 1951, 47, 1191-1210.
8. Piana, S.; Gale, J. D. Understanding the Barriers to Crystal Growth: Dynamical Simulation of the Dissolution and Growth of Urea from Aqueous Solution. J. Am. Chem. Soc. 2005, 127, 1975-1982.
9. Stack, A. G.; Raiteri, P.; Gale, J. D. Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories. J. Am. Chem. Soc. 2012, 134, 11-14.
10. Amidon, G.; Lennernäs, H.; Shah, V.; Crison, J. A Theoretical Basis for a Biopharmaceutic Drug Classification: The Correlation of in Vitro Drug Product Dissolution and in Vivo Bioavailability. Pharm. Res. 1995, 12, 413-420.
11. Dellago, C.; Bolhuis, P. G.; Geissler, P. L. Transition Path Sampling. Adv. Chem. Phys. 2002, 123, 1-78.
12. Liu, X. Y.; Boek, E. S.; Briels, W. J.; Bennema, P. Understanding the Barriers to Crystal Growth: Dynamical Simulation of the Dissolution and Growth of Urea from Aqueous Solution. Nature 1995, 374, 342-345.
13. Kuvadia, Z. B.; Doherty, M. F. Spiral Growth Model for Faceted Crystals of Non-Centrosymmetric Organic Molecules Grown from Solution. Cryst. Growth Des. 2011, 11, 2780-2802.
14. Ciccotti, G.; Ferrario, M.; Hynes, J. T.; Kapral, R. Dynamics of Ion Pair Interconversion in a Polar Solvent. J. Chem. Phys. 1990, 93, 7137-7147.
15. Schneider, J.; Zheng, C.; Reuter, K. Thermodynamics of Defects at the Aspirin/Water Interface. J. Chem. Phys. 2014, 141, 124702-124713.
16. Voter, A. F. A Method for Accelerating the Molecular Dynamics Simulation of Infrequent Events. J. Chem. Phys. 1997, 106, 4665-4677.
17. Laio, A.; Parrinello, M. Escaping Free-Energy Minima. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 12562-12566.
18. Tiwary, P.; Parrinello, M. From Metadynamics to Dynamics. Phys. Rev. Lett. 2013, 111, 230602-230605.
19. Hamelberg, D.; Mongan, J.; McCammon, J. A. Accelerated Molecular Dynamics: A Promising and Efficient Simulation Method for Biomolecules. J. Chem. Phys. 2004, 120, 11919-11929.
20. Miron, R. A.; Fichthorn, K. A. Accelerated Molecular Dynamics with the Bond-Boost Method. J. Chem. Phys. 2003, 119, 6210-6216.
21. Kim, Y.; Matsumoto, M.; K, M. Specific Surface Energies and Dissolution Behavior of Aspirin Single Crystal. Chem. Pharm. Bull. 1985, 33, 4125-4131.
22. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. Development and Testing of a General Amber Force Field. J. Comput. Chem. 2004, 25, 1157-1174.
23. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water. J. Chem. Phys. 1983, 79, 926-935.
24. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. J. Chem. Theory Comput. 2008, 4, 435-447.
25. Bonomi, M.; Branduardi, D.; Bussi, G.; Camilloni, C.; Provasi, D.; Raiteri, P.; Donadio, D.; Marinelli, F.; Pietrucci, F.; Broglia, R. A.; Parrinello, M. PLUMED: A Portable Plugin for Free-Energy Calculations with Molecular Dynamics. Comput. Phys. Commun. 2009, 180, 1961-1972.
26. Voter, A. F. Parallel Replica Method for Dynamics of Infrequent Events. Phys. Rev. B 1998, 57, R13985-R13988.
27. Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. Semianalytical Treatment of Solvation for Molecular Mechanics and Dynamics. J. Am. Chem. Soc. 1990, 112, 6127-6129.