Jump to main content
Jump to site search


The role of hydrophobic hydration on the LCST behaviour of POEGMA300 by all-atom molecular dynamics simulation

Abstract

The solubility and lower critical solution temperature (LCST) behaviour of poly(oligo(ethylene glycol) methyl ether methacrylate) (POEGMA300) in water were comprehensively investigated by all-atom molecular dynamics (MD) simulation for 5-, 20-, 50- and 75-mer homopolymers. According to various structural and dynamic properties, the water-solubility of POEGMA300 below LCST is mainly provided by hydrophobic hydration around the side chain carbon atoms, which is achieved by cage-like water formations. The LCST phase transition occurs when these cage-like structures are disrupted by increasing the temperature above the LCST. During this process, significant amount of water molecules are released and the local water-ordering reduces. Moreover, the number of hydrogen bonds and hydrogen bond lifetime results indicate that the hydrogen bonding between polymer and water molecules have relatively little effect on the phase transition. Also, the diffusion rates of 50- and 75-mer POEGMA300 decrease with increasing the temperature, which may be due to the breakage of cage-like water structures when the polymer exceeds a certain chain length. Our atomistic level findings will enhance the understanding of the LCST phase transition of OEGMA based homopolymers and will be helpful to design homo- and co-polymers of OEGMAs with required properties.

Back to tab navigation

Supplementary files

Publication details

The article was received on 29 Mar 2018, accepted on 14 May 2018 and first published on 14 May 2018


Article type: Paper
DOI: 10.1039/C8CP02026D
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  •   Request permissions

    The role of hydrophobic hydration on the LCST behaviour of POEGMA300 by all-atom molecular dynamics simulation

    E. DALGAKIRAN and H. Tatlipinar, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP02026D

Search articles by author

Spotlight

Advertisements