Hydration, swelling, interlayer structure, and hydrogen bonding in organolayered double hydroxides: insights from molecular dynamics simulation of citrate-intercalated hydrotalcite

The Journal of Physical Chemistry. B
P Padma KumarR James Kirkpatrick

Abstract

Molecular dynamics (MD) simulation of the Mg/Al (3:1) layered double hydroxide (LDH), hydrotalcite (HT), containing citrate, C6H5O7(3-), as the charge balancing interlayer anion provides new molecular scale insight into the interlayer structure, hydrogen bonding, and energetics of the hydration and consequent swelling of LDH compounds containing organic and biomolecules. Citrate-HT exhibits affinity for water up to very high hydration levels, in contrast to the preferred low hydration states of most LDHs intercalated with small, inorganic anions. This result is consistent with the recent experimental observation of the delamination of lactate-HT. The high water affinity is rationalized in terms of the preference of citrate ion for hydrogen bonds (H-bonds) donated from water molecules rather than from the hydroxyl groups of the metal hydroxide layer and the need to develop an integrated interlayer H-bond network among the citrate ions, water, and -OH groups of the hydroxide layers. The changes in the orientation of citrate molecules with progressive hydration are also intimately related to its preference to accept hydrogen bonds from water.

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Citations

Jul 23, 2011·The Journal of Physical Chemistry. a·Franck Fuster, Sławomir J Grabowski
Oct 6, 2011·The Journal of Physical Chemistry. a·Vinuthaa MurthySean C Smith
Mar 13, 2016·Advances in Colloid and Interface Science·Munehide Ishiguro, Luuk K Koopal
Oct 5, 2016·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Daniel Saliba, Mazen Al-Ghoul
Mar 9, 2010·Anais Da Academia Brasileira De Ciências·Richard L AndersonPeter V Coveney
Oct 22, 2010·Physical Chemistry Chemical Physics : PCCP·Dongpeng YanXue Duan
Jan 24, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Li ZhangDian-Zeng Jia
Apr 7, 2019·Journal of Colloid and Interface Science·Annaleise R KleinLudmilla Aristilde
Jun 20, 2020·Environmental Science & Technology·Min-Jeong SuhJae-Hong Kim
Aug 29, 2019·ACS Omega·Anand N Narayanappa, P Vishnu Kamath
Feb 19, 2008·The Journal of Physical Chemistry. B·Mikhail A MazoGregory C Rutledge

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