Molecular Dynamics Simulation of the Energetics and Structure of Layered Double Hydroxides Intercalated with Carboxylic Acids

2007 ◽  
Vol 111 (36) ◽  
pp. 13517-13523 ◽  
Author(s):  
P. Padma Kumar ◽  
Andrey G. Kalinichev ◽  
R. James Kirkpatrick
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carboxylic Acids ◽  
Layered Double Hydroxides ◽  
Dynamics Simulation ◽  
Double Hydroxides

scholarly journals Aqueous immiscible layered double hydroxides: synthesis, characterisation and molecular dynamics simulation

2018 ◽  
Vol 54 (35) ◽  
pp. 4394-4397 ◽  
Author(s):  
Kanittika Ruengkajorn ◽  
Valentina Erastova ◽  
Jean-Charles Buffet ◽  
H. Chris Greenwell ◽  
Dermot O'Hare
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Layered Double Hydroxide ◽  
Layered Double Hydroxides ◽  
Post Treatment ◽  
Dynamics Simulation ◽  
Double Hydroxide ◽  
Double Hydroxides

We describe a novel post treatment for layered double hydroxide using aqueous immiscible solvents (AIM solvents). This was studied experimentally and using molecular dynamics simulation.

Molecular Dynamics Simulation of Interlayer Structure and Hydration Properties of Glycine Intercalated Layered Double Hydroxides

2011 ◽  
pp. 242-250
Author(s):  
Guo-Xiang Pan ◽  
Feng Cao ◽  
Pei-Song Tang ◽  
Hai-Feng Chen ◽  
Zhe-Ming Ni ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Layered Double Hydroxides ◽  
Interlayer Spacing ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydration Properties ◽  
Interlayer Structure ◽  
Double Hydroxides ◽  
Water Contents

Interlayer structure, hydrogen-bond, hydration and swelling properties of glycine intercalated layered double hydroxides (LDHs-Gly) were investigated with molecular dynamics (MD) methods. The results show that the interlayer spacing dc increases as hydration level increases. The computed hydration energies reach the most negative values at low water contents and change rapidly over the range 1 = NW = 6, and slowly and gradually approach the potential energy for bulk SPC water at NW > 6. But there are no local minima in the energy over the entire hydration range. This result suggests that LDHs-Gly tend to absorb water continuously in water-rich environments and enhance swelling to delaminate the hydroxide layers. The interlayers of LDHs-Gly exhibit complex hydrogen-bond network. With water content increasing, the glycine molecules progressively change their orientation from parallel to the layers to nearly perpendicular. Water molecules firstly form hydrogen-bond with M-OH layers at low water contents. While the hydroxide layers gradually get to saturation state at Nw > 3. And then water molecules continuously fill the interlayer to expand interlayer spacing.

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