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Sensitivity of morphology prediction to the force field: paracetamol as an example

Sensitivity of morphology prediction to the force field: paracetamol as an example
Sensitivity of morphology prediction to the force field: paracetamol as an example
The growth morphology of paracetamol is known to show a strong supersaturation dependence. Most morphology prediction methods, like the attachment energy method, cannot include this dependence in their prediction. Monte Carlo simulations are able to use the supersaturation as an input parameter and can also include the growth mechanism. This makes the Monte Carlo technique a powerful tool to study the growth of organic crystals. Some studies in the literature show that the attachment energy method is only weakly influenced by the force field used to calculate the attachment energies. The present paper presents the sensitivity of the Monte Carlo simulation results to the force field and charge set using paracetamol as a case study. The force field and atomic point charges are found to influence the results to a large extent. This is due to subtle differences in step energies that determine the growth rates of the crystal faces.
1528-7483
1341-1349
Cuppen, H. M.
70a7dab4-98f3-4d13-b77a-d0d73d83cea6
Day, G.M.
e3be79ba-ad12-4461-b735-74d5c4355636
Verwer, P.
d87417b2-6fb6-440a-878f-50d76115b708
Meekes, H.
5d1136bf-7d23-409b-a2fb-95cbb7c4aa90
Cuppen, H. M.
70a7dab4-98f3-4d13-b77a-d0d73d83cea6
Day, G.M.
e3be79ba-ad12-4461-b735-74d5c4355636
Verwer, P.
d87417b2-6fb6-440a-878f-50d76115b708
Meekes, H.
5d1136bf-7d23-409b-a2fb-95cbb7c4aa90

Cuppen, H. M., Day, G.M., Verwer, P. and Meekes, H. (2004) Sensitivity of morphology prediction to the force field: paracetamol as an example. Crystal Growth & Design, 4 (6), 1341-1349. (doi:10.1021/cg049924e).

Record type: Article

Abstract

The growth morphology of paracetamol is known to show a strong supersaturation dependence. Most morphology prediction methods, like the attachment energy method, cannot include this dependence in their prediction. Monte Carlo simulations are able to use the supersaturation as an input parameter and can also include the growth mechanism. This makes the Monte Carlo technique a powerful tool to study the growth of organic crystals. Some studies in the literature show that the attachment energy method is only weakly influenced by the force field used to calculate the attachment energies. The present paper presents the sensitivity of the Monte Carlo simulation results to the force field and charge set using paracetamol as a case study. The force field and atomic point charges are found to influence the results to a large extent. This is due to subtle differences in step energies that determine the growth rates of the crystal faces.

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More information

Published date: 2004
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343460
URI: https://eprints.soton.ac.uk/id/eprint/343460
ISSN: 1528-7483
PURE UUID: 4ab72fb6-b9da-43e5-b539-96a8a12a18ed
ORCID for G.M. Day: ORCID iD orcid.org/0000-0001-8396-2771

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Date deposited: 05 Feb 2013 16:33
Last modified: 20 Jul 2019 00:41

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Contributors

Author: H. M. Cuppen
Author: G.M. Day ORCID iD
Author: P. Verwer
Author: H. Meekes

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