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Volumn 134, Issue 6, 2011, Pages

A general set of order parameters for molecular crystals

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX SYSTEMS; CRYSTALLIZATION PROCESS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVELS; MOLECULAR SYSTEMS; ORDER PARAMETER; PHARMACEUTICAL INDUSTRY; POLYMORPH TRANSFORMATION; TEREPHTHALIC ACIDS;

EID: 79951794301     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3548889     Document Type: Article
Times cited : (103)

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    • In general, there might be more than one possible table that can be constructed for the crystal. This can happen when there are multiple molecules in the crystals unit cell, cf. the glycine example below. In such cases one should run the Hungarian algorithm against each table and choose the one with the lowest total cost, or use a rectangular version of the Hungarian algorithm.
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    • One could define pure bond orientation order parameters as well, but we prefer to impose the condition that the observed bond orientation corresponds to a neighbor at the right distance. A similar comment applies to the relative orientation and internal order parameters defined later.
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    • Since the simulations in this case were done at constant pressure, the lattice parameters of the crystal were allowed to fluctuate around their equilibrium values. The specific values of the lattice parameters are not really important, what matters is that the right ensemble is used to generate the OPs (e.g., to study a transformation at constant pressure, the OPs should be fitted to data from constant pressure simulations)
    • Since the simulations in this case were done at constant pressure, the lattice parameters of the crystal were allowed to fluctuate around their equilibrium values. The specific values of the lattice parameters are not really important, what matters is that the right ensemble is used to generate the OPs (e.g., to study a transformation at constant pressure, the OPs should be fitted to data from constant pressure simulations).
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    • Note that, if we were also interested in describing the liquid phase, we may want to use relative orientation order parameters as well
    • Note that, if we were also interested in describing the liquid phase, we may want to use relative orientation order parameters as well.


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