Corrigendum to “A molecular dynamics framework to explore the structure and dynamics of layered double hydroxides” [Appl. Clay Sci., 163, 164-177]

2018 ◽  
Vol 166 ◽  
pp. 339
Author(s):  
Germán Pérez-Sánchez ◽  
Tiago L.P. Galvão ◽  
João Tedim ◽  
José R.B. Gomes
Keyword(s):  
Molecular Dynamics ◽  
Layered Double Hydroxides ◽  
Structure And Dynamics ◽  
Double Hydroxides

scholarly journals A molecular dynamics framework to explore the structure and dynamics of layered double hydroxides

2018 ◽  
Vol 163 ◽  
pp. 164-177 ◽  
Author(s):  
Germán Pérez-Sánchez ◽  
Tiago L.P. Galvão ◽  
João Tedim ◽  
José R.B. Gomes
Keyword(s):  
Molecular Dynamics ◽  
Layered Double Hydroxides ◽  
Structure And Dynamics ◽  
Double Hydroxides

Understanding the thermal motion of the luminescent dyes in the dye–surfactant cointercalated ZnAl-layered double hydroxides: a molecular dynamics study

RSC Advances ◽  
2014 ◽  
Vol 4 (88) ◽  
pp. 47472-47480 ◽  
Author(s):  
Si-Min Xu ◽  
Shi-Tong Zhang ◽  
Wen-Ying Shi ◽  
Fan-Yu Ning ◽  
Yi Fu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Layered Double Hydroxides ◽  
Thermal Motion ◽  
Double Hydroxides

A Novel Integrated X-Ray Powder Diffraction (XRPD) and Molecular Dynamics (MD) Approach for Modelling Mixed-Metal (Zn, Al) Layered Double Hydroxides (LDHs).

ChemInform ◽  
2006 ◽  
Vol 37 (11) ◽  
Author(s):  
Giuseppe M. Lombardo ◽  
Giuseppe C. Pappalardo ◽  
Francesco Punzo ◽  
Ferdinando Costantino ◽  
Umberto Costantino ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Powder Diffraction ◽  
Layered Double Hydroxides ◽  
X Ray ◽  
Mixed Metal ◽  
Double Hydroxides

First-principles molecular dynamics study on the surface chemistry and nanotribological properties of MgAl layered double hydroxides

Nanoscale ◽  
2021 ◽  
Vol 13 (9) ◽  
pp. 5014-5025
Author(s):  
Nam V. Tran ◽  
A. Kiet Tieu ◽  
Hongtao Zhu
Keyword(s):  
Molecular Dynamics ◽  
Surface Chemistry ◽  
Layered Double Hydroxides ◽  
First Principles ◽  
Friction Reduction ◽  
Reduction Mechanism ◽  
Double Hydroxides ◽  
First Principles Molecular Dynamics

Friction reduction mechanism of layered double hydroxides (LDHs).

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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