Imperial College London
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Prof Claire S. Adjiman FREng

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Engineering
 
 
 
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Contact

 

+44 (0)20 7594 6638c.adjiman Website

 
 
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Location

 

608Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@inproceedings{Konstantinopoulos:2020,
author = {Konstantinopoulos, S and Sugden, IJ and Reutzel-Edens, SM and Pantelides, C and Adjiman, C},
title = {An atomistic lattice dynamics approach for free energy calculations within crystal structure prediction studies},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - CPAPER
AB  - A plethora of organic molecules exhibit polymorphism, which refers to the ability of chemical compounds to pack intodifferent crystalline motifs. This phenomenon is of special importance both to industry and academia since physicaland chemical properties, such as solubility, bioavailability and mechanical strength may vary tremendously betweenpolymorphs. From a thermodynamic standpoint, polymorphs can be identified as minima on the free energy (FE)landscape, with the most stable form corresponding to the global minimum and other forms corresponding to localminima (metastable structures). This thermodynamic understanding has motivated the development of crystalstructure prediction (CSP) tools that are designed to determine all polymorphs for a given compound with the correctorder of stability based on minimal information, such as the chemical connectivity diagram . Recent advances in CSP were highlighted in the last blind test organised by Cambridge Crystallographic Data Centre .It is worth noting that only 7 out of the 25 groups participating in the last test have incorporated FE calculations withintheir workflow, while the remaining groups used only lattice energy in their predictions, thus neglecting temperatureand vibrational effects. Lattice dynamics (LD) theory was deployed successfully for the evaluation of vibrational freeenergies, utilizing either dispersion-corrected periodic density functional theory (DFT-d) or force field methods basedon distributed multipoles expansion (DMA). DFT-d can provide very accurate results at a high computational cost,whereas the DMA-based approach provides a good trade-off between accuracy and efficiency but cannot account forinternal modes arising from intramolecular vibrations. A limitation of both methods is that they rely on the constructionof supercells, which increases computational demands and results in some ambiguity in the generation of dispersioncurves. In this work, we present a recently-developed methodology for pe
AU  - Konstantinopoulos,S
AU  - Sugden,IJ
AU  - Reutzel-Edens,SM
AU  - Pantelides,C
AU  - Adjiman,C
PY  - 2020///
TI  - An atomistic lattice dynamics approach for free energy calculations within crystal structure prediction studies
ER  -
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