Structure and Dynamics of Water Surrounding the Poly(methacrylic acid): A Molecular Dynamics Study
Resource
The Journal of Chemical Physics 126: 224901
Journal
The Journal of Chemical Physics
Journal Issue
224901
Pages
-
Date Issued
2007
Date
2007
Author(s)
Abstract
All-atom molecular dynamics simulations are used to study a single chain of poly(methacrylic acid) in aqueous solutions at various degrees of charge density. Through a combination of analysis on the radial distribution functions of water and snapshots of the equilibrated structure, we observe that local arrangements of water molecules, surrounding the functional groups of CO O- and COOH in the chain, behave differently and correlated well to the resulting chain conformation behavior. In general, due to strong attractive interactions between water and charged CO O- via the formation of hydrogen bonds, water molecules tend to form shell-like layers around the CO O- groups. Furthermore, water molecules often act as a bridging agent between two neighboring CO O- groups. These bridged water molecules are observed to stabilize the rodlike chain conformation that the highly charged chain reveals, as they significantly limit torsional and bending degrees of the backbone monomers. In addition, they display different dynamic properties from the bulk water. Both the resulting oxygen and hydrogen spectra are greatly shifted due to the presence of strong H-bonded interactions. © 2007 American Institute of Physics.
Other Subjects
Charge density; Conformations; Hydrogen bonds; Molecular dynamics; Monomers; Organic acids; Solutions; Chain conformation behaviors; Polymethacrylic acids; Radial distribution functions; Water; hydrogen; methacrylic acid; methacrylic acid derivative; oxygen; water; article; chemical structure; chemistry; computer simulation; conformation; hydrogen bond; thermodynamics; Computer Simulation; Hydrogen; Hydrogen Bonding; Methacrylates; Models, Molecular; Molecular Conformation; Oxygen; Thermodynamics; Water
Type
journal article
File(s)![Thumbnail Image]()
Loading...
Name
14.pdf
Size
623.41 KB
Format
Adobe PDF
Checksum
(MD5):59c3b4690a92a79caf4cca1c567cfe78