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http://hdl.handle.net/1942/40341
Title: | Hydration sphere structure of architectural molecules: Polyethylene glycol and polyoxymethylene oligomers | Authors: | Rozza, Ahmed M. VANPOUCKE, Danny E.P. Krammer, Eva-Maria Bouckaert, Julie Blossey, Ralf Lensink, Marc F. Ondrechen, Mary Jo Bakó, Imre Oláh, Julianna Roos, Goedele |
Issue Date: | 2023 | Publisher: | Source: | JOURNAL OF MOLECULAR LIQUIDS, 384 (Art N° 122172) | Status: | Early view | Abstract: | Non-toxic, chemically inert, organic polymers as polyethylene glycol (PEG) and polyoxymethylene (POM) have versatile applications in basic research, industry and pharmacy. In this work, we aim to characterize the hydration structure of PEG and POM oligomers by exploring how the solute disturbs the water structure compared to the bulk solvent and how the solute chain interacts with the solvent. We explore the effect of (i) the C–C–O (PEG) versus C-O (POM) constitution of the chain and (ii) chain length. To this end, MD simulations followed by clustering and topological analysis of the hydration network, as well as quantum mechanical calculations of atomic charges are used. We show that the hydration varies with chain conformation and length. The degree of folding of the chain impacts its degree of solvation, which is measurable by different parameters as for example the number of water molecules in the first solvation shell and the solvent accessible surface. Atomic charges calculated on the oligomers in gas phase are stable throughout conformation and chain length and seem not to determine solvation. Hydration however induces charge transfer from the solute molecule to the solvent, which depends on the degree of hydration. | Other: | The author name Danny Vanpoucke needs to be corrected to include the middle names (Danny E.P. Vanpoucke) and then correctly linked to the instance in the uhasselt database, missing the middle name initials. | Keywords: | Solvation;Atomic charge;Hydrogen bond;Topological analysis;Molecular dynamics simulation;Quantum chemical calculation | Document URI: | http://hdl.handle.net/1942/40341 | ISSN: | 0167-7322 | e-ISSN: | 1873-3166 | DOI: | 10.1016/j.molliq.2023.122172 | ISI #: | 001018930600001 | Rights: | 2023PublishedbyElsevierB.V. | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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JMOLQ_preprint.pdf Restricted Access | Early view | 3.24 MB | Adobe PDF | View/Open Request a copy |
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