Molecular simulation studies for intercalation of photoactive dyes into layered double hydroxide

Lv, Kai; Kang, Haitao; Zhang, Heng; Yuan, Shiling

doi:10.1016/j.colsurfa.2012.03.032

Cited by 15 publications

(14 citation statements)

References 42 publications

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“…A homogeneous distribution of the organic anions at the molecular level can be facilitated by H-bond and van der Waals interactions and the host-guest interaction based on electrostatic forces in the LDH galleries. 6 The anions in the interlayer gallery are generally exchangeable, and indeed anion exchange is the most widely used intercalation method. Many different kinds of anions have been successfully intercalated into LDH, including almost all of the common inorganic anions, many organic anions including carboxylates, sulfonates, benzoates, and biomolecular anions such as amino acids, enzymes, DNA and biopolymers.…”

Section: Introductionmentioning

confidence: 99%

“…The theoretical simulations provide a complementary and effective method to study and predict the properties and structures of new kinds of functional materials, and some impressive results can be obtained. 6 Since Eaton and Cole 10 synthesized cubane, there have been numerous reports of syntheses and characterizations of cubane derivatives. [11][12][13][14] Cubane derivatives are widely used as novel organic anions for high-energy explosives, oligomeric compound development and pharmaceutical materials.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis and characterization of Mg–Al-layered double hydroxides intercalated with cubane-1,4-dicarboxylate anions

2015

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In the present work, Mg2Al-layered double hydroxide (LDH) intercalated with cubane-1,4-dicarboxylate anions was prepared from the reaction of solutions of Mg(ii) and Al(iii) nitrate salts with an alkaline solution of cubane-1,4-dicarboxylic acid by using the coprecipitation method. The successful preparation of a nanohybrid of cubane-1,4-dicarboxylate(cubane-dc) anions with LDH was confirmed by powder X-ray diffraction, FTIR spectroscopy and thermal gravimetric analysis (TGA). The increase in the basal spacing of LDHs from 8.67 Å to 13.40 Å shows that cubane-dc anions were successfully incorporated into the interlayer space. Thermogravimetric analyses confirm that the thermal stability of the intercalated cubane-dc anions is greater than that of the pure form before intercalation because of host-guest interactions involving hydrogen bonds. The interlayer structure, hydrogen bonding, and subsequent distension of LDH compounds containing cubane-dc anions were shown by molecular simulation. The RDF (radial distribution function), mean square displacement (MSD), and self-diffusion coefficient were calculated using the trajectory files on the basis of molecular dynamics (MD) simulations, and the results indicated that the cubane-dc anions were more stable when intercalated into the LDH layers. A good agreement was obtained between calculated and measured X-ray diffraction patterns and between experimental and calculated basal spacings.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Synthesis and characterization of Mg–Al-layered double hydroxides intercalated with cubane-1,4-dicarboxylate anions

2015

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“…Part of the magnesium was replaced by aluminum to reach Mg/Al ratios of 2:1, 3:1, and 4:1. The isomorphic substitutions of Al for Mg in the octahedral sheets followed Loewenstein's rule [51,61] at relatively low layer charge densities (with a Mg/Al ratio of 3:1 or 4:1), that is, no substitution sites were adjacent, while at a Mg/Al ratio of 2:1, there were two neighboring substitution sites because the periodic boundary conditions did not allow all the trivalent cations to satisfy the cation avoidance rule, and some studies [50] have proven that a few adjacent substitution sites will not affect the overall structures and dynamics properties of LDHs. Considering the limits of computational power, we modified the original model with three octahedral sheets to two sheets, which consists of 4 × 4 × 2 M-OH octahedra.…”

Section: Modelsmentioning

confidence: 99%

“…Several molecular dynamics (MD) simulations of LDHs have been reported [46,[49][50][51][52][53]. For example, Kai et al [51] and Kumar et al [49] focused on the structures and energetics of LDHs. Chen et al [52] studied the diffusion properties of interlayer species of Cl − -LDHs.…”

Section: Introductionmentioning

confidence: 99%

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Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study

Zhang¹,

Liu²,

Zhang³

et al. 2017

Minerals

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Abstract: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 NO 3 − -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 2:1 but they cannot enter those with lower charge densities. Interlayer species show layering distributions. All anions form a single layer distribution while water molecules form a single layer distribution at low layer charge density and a double layer distribution at high layer charge densities. H 2 AsO 4 − has two orientations in the interlayer regions (i.e., one with its three folds axis normal to the layer sheets and another with its two folds axis normal to the layer sheets), and only the latter is observed for HAsO 4 2− . H 2 AsO 3 − orientates in a tilt-lying way. The mobility of water and NO 3 − increases with the layer charge densities while As species have very low mobility.Our simulations provide microscopic information of As intercalated LDHs, which can be used for further understanding of the structures of oxy-anion intercalated LDHs.

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Monolayer adsorption of dodecylamine Surfactants at the mica/water interface

Liu

Gao

et al. 2014

Chemical Engineering Science

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Molecular simulation studies for intercalation of photoactive dyes into layered double hydroxide

Cited by 15 publications

References 42 publications

Synthesis and characterization of Mg–Al-layered double hydroxides intercalated with cubane-1,4-dicarboxylate anions

Synthesis and characterization of Mg–Al-layered double hydroxides intercalated with cubane-1,4-dicarboxylate anions

Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study

Monolayer adsorption of dodecylamine Surfactants at the mica/water interface

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