Molecular dynamics study on structure evolution of monocarboxylic acid intercalated layered double hydroxides
نویسندگان
چکیده
منابع مشابه
Molecular dynamics study on structure evolution of monocarboxylic acid intercalated layered double hydroxides
Hydrotalcite derived materials are considered to be promising candidates for solid sorbents for carbon dioxide capture at intermediate temperatures (250–400 C). The recently developed organically intercalated layered double hydroxide (LDH) shows a great improvement in carbon dioxide adsorption capacity compared to alternative sorbents. However, the molecular-scale structure of this new class of...
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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 ...
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In this study, by using first principles simulation techniques, we explored the basal spacings, interlayer structures, and dynamics of arsenite and arsenate intercalated Layered double hydroxides (LDHs). Our results confirm that the basal spacings of NO3-LDHs increase with layer charge densities. It is found that Arsenic (As) species can enter the gallery spaces of LDHs with a Mg/Al ratio of 2:...
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Layered double hydroxides (LDHs) or hydrotalcite-like compounds exist either as naturally occurring minerals or as synthesized materials by low-cost synthesis methods. LDHs consist of positively charged metal hydroxide layers having the composition [M1–x Mx(OH)2][Ax/m ·nH2O] where M and M are divalent and trivalent cations, respectively. The value of x is the molar fraction and can vary between...
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BACKGROUND During the past few decades, the occurrence of superficial fungal infections has rapidly increased. As the fungal infections take longer time to get cured, concepts such as designing drugs with extended persistence and controlled release have gained attention. In this context, nanotechnology has been identified as the latest technological revolution which has opened up new pathways f...
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ژورنال
عنوان ژورنال: RSC Advances
سال: 2016
ISSN: 2046-2069
DOI: 10.1039/c6ra18111b