New route to local order models for disordered crystalline materials: Diffuse scattering and computational modeling of phloroglucinol dihydrate

Crystal Growth and Design

Volumn 11, Issue 6, 2011, Pages 2045-2049

  Thomas, Lynne H ^a   Craig, Gavin A ^b   Morrison, Carole A ^c   Reilly, Anthony M ^c,d   Wilson, Chick C ^a  

^a University of Bath   (United Kingdom)

^b UNIVERSITY OF BARCELONA   (Spain)

^c UNIVERSITY OF EDINBURGH   (United Kingdom)

^d TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL MODELING; DIFFUSE SCATTERING; DIHYDRATES; FIRST-PRINCIPLES; LOCAL ORDER; MOLECULAR MATERIALS; PHLOROGLUCINOL; QUANTUM-MECHANICAL CALCULATION; SHORT RANGE ORDERS;

CALCULATIONS; CRYSTALLINE MATERIALS; OCCUPATIONAL DISEASES;

QUANTUM THEORY;

EID: 79958019262     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg101704h     Document Type: Article

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21. Note the failure of the PBE functional to model dispersion interactions is not so critical here, as all five models will be affected to the same degree (they all exhibit the same number of hydrogen bond interactions with very similar geometries). Therefore the relative energy differences between models will be the same, regardless of whether dispersion interactions are accounted for. These equilibrium structures provided the starting points for the MD simulations performed within the NVT ensemble, (maintained at 500K by a chain of Nose-Hoover thermostats) advancing in advancing in time increments of 0.55 fs until trajectories amounting to ca. 20 ps were obtained for each model.
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