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Morphology Prediction of Benzoic Acid Crystals: Thermostats
Author(s) -
Schmidt C.,
Ulrich J.
Publication year - 2011
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.201000506
Subject(s) - thermostat , benzoic acid , crystallization , morphology (biology) , crystal (programming language) , crystal habit , thermotropic crystal , molecular dynamics , work (physics) , materials science , thermodynamics , chemistry , chemical physics , biological system , organic chemistry , computational chemistry , computer science , phase (matter) , physics , liquid crystalline , biology , genetics , programming language
Abstract Industrial crystallization processes are frequently bound to the application of additives. Additives can modify the crystal morphology. Computer methods allow a precise prediction of the crystal modifications induced by additives. The effect of water as additive molecule on crystal morphology predictions by means of molecular dynamics (MD) is insufficiently explored. This work focuses on the prediction of the crystal habit of benzoic acid in the presence of three‐site water. The selection of the temperature control algorithm – the thermostat – applied in MD simulations is highlighted for water. Significant modifications in the crystal morphology can be observed. The given data allow a decision for a certain thermostat in advance. If a fast equilibration is required, the Direct Velocity Scale thermostat should be used. However, for a precise prediction of the morphology, the Nosé temperature control algorithm is recommended.