Journal
FLUID PHASE EQUILIBRIA
Volume 510, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.fluid.2019.112454
Keywords
Ibuprofen; Solvents; Interactions; Hydrogen bonds; Molecular dynamics simulations
Funding
- National Natural Science Foundation of China [21606043, 21776046]
- Fundamental Research Funds for the Central Universities [2242019K40145]
- Six Talent Peaks Project in Jiangsu Province [XCL-079]
- Recruitment Program for Young Professionals (the Thousand Youth Talents Plan)
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Molecular dynamics (MD) simulations were applied to systematically investigate the interactions and solvation structures of ibuprofen with ethanol or water at the temperature ranging from 298.15 K to 333.15 K. The results demonstrated that ibuprofen molecules mainly acted as HB donors in ethanol while in water as both HB donors and HB acceptors by establishing two HBs in a sequential closed cycle with water molecules. It was evident that the strength of hydrogen bonds (HBs) attenuated gradually in following orders: ibuprofen-ethanol > ethanol-ethanol > ibuprofen-ibuprofen (in ibuprofen-ethanol mixtures), ibuprofen-ibuprofen > ibuprofen-water > water-water (in ibuprofen-water mixtures). HBs weakened with increasing temperature, while the HB structure kept almost unchanged. A great amount of HBs in water molecules hindered the introduction of ibuprofen. Additionally, the electrostatic and van der Waals interactions, as well as the solvation structures of ibuprofen with both ethanol and water were nearly unaffected by temperature. (C) 2020 Elsevier B.V. All rights reserved.
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