Rosbottom, I, Yong, CW, Geatches, DL et al. (3 more authors) (2021) The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions. Molecular Simulation, 47 (2-3). pp. 257-272. ISSN 0892-7022
Abstract
Three separately developed software Molecular Dynamics packages at Daresbury Laboratory, namely DL_FIELD (DL_F), DL_POLY and DL_ANALYSER, have been integrated to form an efficient computational infrastructure to investigate the detailed solution chemistry of saturated benzoic acid in hexane solutions. These software capabilities are demonstrated, in combination with the Synthonic Engineering tools and density functional theory (DFT) calculations, to assess the extent that the solute-solute intermolecular synthonic interactions in solution mirrors the synthons in the crystal structure. The results show that the majority of the COOH groups are forming OH … O H-bonds, which are a combination of classic OH … O homo-dimers and three membered H-bonding clusters. The formation of pi-pi stacking interactions is observed, but in far fewer numbers than observed for the OH … O interactions. The DFT simulations of the IR spectra of the multiple benzoic acid aggregates extracted from the MD trajectories provides further in-depth analysis of previously published IR data, by matching simulated peaks to the experimental peaks, hence identifying the exact bonding modes that are responsible for such peaks. This study demonstrates the value of a multi-scale and multi-technique approach to exploring the molecular transition pathway from solution to crystal structure.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 Informa UK Limited, trading as Taylor & Francis Group. This is an author produced version of a paper published in Molecular Simulation. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | solution synthon chemistry, molecular dynamics, DFT, benzoic acid, DL_POLY |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Funding Information: | Funder Grant number EPSRC (Engineering and Physical Sciences Research Council) EP/I014446/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 22 Feb 2019 12:43 |
Last Modified: | 27 Jan 2022 17:45 |
Status: | Published |
Publisher: | Taylor & Francis |
Identification Number: | 10.1080/08927022.2018.1560441 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:142856 |