Experimental and Theoretical Study on the Growth of Plate-like β-HMX Crystals in the Hydroxylated Interlayer Space

2021 ◽  
Author(s):  
Yuting Tao ◽  
Jinjiang Xu ◽  
Haobin Zhang ◽  
Shiliang Huang ◽  
Zuoyin Yang ◽  
...  
Keyword(s):  
Interlayer Space ◽  
Theoretical Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cooling Crystallization

Plate-like β-HMX crystals are grown in the hydroxylated interlayer space using a crystallization technique combining cooling crystallization and solvent-antisolvent method. The obtained crystals have been investigated by X-ray diffraction (XRD),...

scholarly journals Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study

Minerals ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 62
Author(s):  
Gwenaëlle Corbin ◽  
Emmanuelle Vulliet ◽  
Bruno Lanson ◽  
Albert Rimola ◽  
Pierre Mignon
Keyword(s):  
Interlayer Space ◽  
Theoretical Study ◽  
Van Der Waals Interactions ◽  
X Ray Diffraction ◽  
Basal Surface ◽  
Smectite Clay ◽  
X Ray ◽  
Clay Surface ◽  
Cation Coordination ◽  
Dynamics Simulations

The adsorption of two pharmaceuticals, carbamazepine and paracetamol, onto the expandable clay mineral saponite has been studied through the combination of kinetic experiments, X-ray diffraction, and theoretical modeling. Kinetic experiments indicate low adsorption for carbamazepine and paracetamol on expandable smectite clay. Accordingly, X-ray diffraction experiments show that neither compound enters smectite interlayer space. Molecular dynamics simulations were carried out to understand the interactions between the two pharmaceuticals and the saponite basal surface in the presence of Na+ cations. Calculations reveal that paracetamol almost does not coordinate solution cations, whereas a rather low coordination to cation is observed for carbamazepine. As a result, the adsorption onto the clay surface results mainly from van der Waals interactions for both pharmaceuticals. Carbamazepine does adsorb the surface via two configurations, one involving cation coordination, which corresponds to a rather stable adsorption compared to paracetamol. This is confirmed by structural analyses completed with desorption free energy profile.

Adsorption of the harmful hormone ethinyl estradiol inside hydrophobic cavities of CTA+ intercalated montmorillonite

2016 ◽  
Vol 74 (3) ◽  
pp. 663-671 ◽  
Author(s):  
A. E. Burgos ◽  
Tatiana A. Ribeiro-Santos ◽  
Rochel M. Lago
Keyword(s):  
Cetyltrimethylammonium Bromide ◽  
High Efficiency ◽  
Interlayer Space ◽  
Ethinyl Estradiol ◽  
Significant Loss ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrophobic Cavity ◽  
Adsorption Capacities ◽  
Derivative Thermogravimetry

Hydrophobic cavities produced by cetyltrimethylammonium cation (CTA+) exchanged and trapped in the interlayer space of montmorillonite were used to remove the harmful hormone contaminant ethinyl estradiol (EE2) from water. X-ray diffraction, thermogravimetry/derivative thermogravimetry, elemental analysis (carbon, hydrogen, nitrogen), Fourier transform infrared, scanning electron microscopy/energy dispersive spectroscopy, Brunauer–Emmett–Teller and contact angle analyses showed that the intercalation of 9, 16 and 34 wt% CTA+ in the montmorillonite resulted in the d001 expansion from 1.37 to 1.58, 2.09 and 2.18 nm, respectively. EE2 adsorption experiments showed that the original clay montmorillonite does not remove EE2 from water whereas the intercalated composites showed high efficiency with adsorption capacities of 4.3, 8.8 and 7.3 mg g−1 for M9CTA+, M16CTA+ and M34CTA+, respectively. Moreover, experiments with montmorillonite simply impregnated with cetyltrimethylammonium bromide showed that the intercalation of CTA+ to form the hydrophobic cavity is very important for the adsorption properties. Simple solvent extraction can be used to remove the adsorbed EE2 without significant loss of CTA+, which allows the recovery and reuse of the adsorbent for at least five times.

A Sulfide Ion Sensor from Commercial Bentonite

2014 ◽  
Vol 894 ◽  
pp. 412-415
Author(s):  
Duangsamorn Morawong ◽  
Atchana Wongchaisuwat ◽  
Ladda Meesuk
Keyword(s):  
Interlayer Space ◽  
Intercalation Compound ◽  
X Ray Diffraction ◽  
Solid Reaction ◽  
X Ray ◽  
Sulfide Ion ◽  
Best Response ◽  
Percent Recovery ◽  
Synonymous Term ◽  
Nernstian Slope

Bentonite is a synonymous term of montmorillonite which is a clay mineral consisting of 2 : 1 aluminosilicate layered structure. In this work, a commercial bentonite was used to prepare an intercalation compound [Ca (2,2-bipyridine)3]2+in the interlayer space, by solid-solid reaction, which formation was confirmed by the expansion of the interlayer space of bentonite from 1.5 to 1.8 nm, by powder X-Ray Diffraction technique. The intercalation compound [Ca (2,2-bipyridine)3]2+-bentonite was then used as a sensor to assemble a potentiometric electrode. The electrode gave best response to sulfide ion in terms of Nernstian slope. Precision of measurement, reproducibility and percent recovery were also studied. The electrode could be used to measure sulfide ion in real water samples and gave satisfactory results.

scholarly journals Intercalation of oxalate ions in the interlayer space of a layered double hydroxide for nickel ions adsorption

2016 ◽  
Vol 5 (2) ◽  
pp. 144
Author(s):  
Doungmo Giscard ◽  
Théophile Kamgaing ◽  
Ranil Clément Tonleu Temgoua ◽  
Ervice Ymele ◽  
Francis Merlin Melataguia Tchieno ◽  
...  
Keyword(s):  
Interlayer Space ◽  
X Ray Diffraction ◽  
Batch Mode ◽  
Nickel Ions ◽  
X Ray ◽  
Modified Clay ◽  
Pseudo Second Order ◽  
Oxalate Ions ◽  
Double Hydroxide ◽  
Clay Materials

In this study, sorption properties of a synthesized anionic clay were enhanced by the intercalation of oxalate ions in its interlayer space. The pristine and modified clay materials were characterized by X-ray diffraction, Fourier transform infrared spectroscopy and thermal analysis. These techniques confirmed the presence of oxalate ions in the interlayer space of the clay. The intercalated clay was then used as a matrix for the sorption in batch mode of nickel ions in aqueous solution. The influence of a number of parameters such as contact time, pH, initial concentration of the analyte and adsorbent dosage were studied. The maximum adsorption of nickel was obtained at pH 6, that is, about 90% Ni2+ removal. The adsorbent/adsorbate equilibrium follows a pseudo-second order kinetics and best matches the Langmuir model. The modified clay was shown to be efficient matrix for the sorption of nickel ions.

Evolution structurale de la nacrite en fonction de la nature des molécules organiques intercalees

2000 ◽  
Vol 33 (6) ◽  
pp. 1351-1359 ◽  
Author(s):  
A. Ben Haj Amara ◽  
H. Ben Rhaiem ◽  
A. Plançon
Keyword(s):  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Organic Molecules ◽  
Interlayer Space ◽  
X Ray Diffraction ◽  
X Ray ◽  
Intercalated Compounds ◽  
Xrd Study ◽  
Intercalation Process

Nacrite has been intercalated with two polar organic molecules: dimethyl sulfoxide (DMSO) andN-methylacetamide (NMA). The homogeneous nacrite complexes have been studied by X-ray diffraction (XRD) and infrared (IR) spectroscopy. The XRD study is based on a comparison between experimental and calculated patterns. The structures of the intercalated compounds have been determined, including the mutual positions of the layers after intercalation and the positions of the intercalated molecules in the interlayer space. It has been shown that the intercalation process causes not only a swelling of the interlayer space but also a shift in the mutual in-plane positions of the layers. This shift depends on the nature of the intercalated molecules and is related to their shape and the hydrogen bonds which are established with the surrounding surfaces. For a given molecule, the intercalation process is the same for the different polytypes of the kaolinite family. These XRD results are consistent with those of IR spectroscopy.

scholarly journals Mechanical Activation of Smectite-Based Nanocomposites for Creation of Smart Fertilizers

2022 ◽  
Vol 12 (2) ◽  
pp. 809
Author(s):  
Maxim Rudmin ◽  
Santanu Banerjee ◽  
Boris Makarov ◽  
Kanipa Ibraeva ◽  
Alexander Konstantinov
Keyword(s):  
Electron Microscopy ◽  
Interlayer Space ◽  
Soil Leaching ◽  
X Ray Diffraction ◽  
Activation Time ◽  
Release Rates ◽  
X Ray ◽  
Weight Losses ◽  
Transmission Electron ◽  
Scanning Electron

This research presents the mechanical creation of smart fertilizers from a mixture of smectite and urea in a 3:2 ratio by using the planetary milling technique. The smectite–urea composites show intercalation between urea and mineral, which increases steadily with increasing activation time. A shift of X-Ray Diffraction basal reflections, intensities of Fourier transform infrared spectroscopy (FTIR) peaks, and weight losses in thermogravimetric analysis (TG) document the systematic crystallo-chemical changes of the composites related to nitrogen interaction with activation. Observations of the nanocomposites by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) corroborate the inference. Nitrogen intercalates with smectite in the interlayer space and remains absorbed either within micro-aggregates or on the surface of activated smectites. Soil leaching tests reveal a slower rate of nitrogen than that of traditional urea fertilizers. Different forms of nitrogen within the composites cause their differential release rates to the soil. The formulated nanocomposite fertilizer enhances the quality and quantity of oat yield.

scholarly journals Theoretical study of the properties of X-ray diffraction moiré fringes. I. Corrigenda and addenda

2019 ◽  
Vol 75 (4) ◽  
pp. 652-654 ◽  
Author(s):  
Jun-ichi Yoshimura
Keyword(s):  
Theoretical Study ◽  
X Ray Diffraction ◽  
Acta Cryst ◽  
X Ray ◽  
Moiré Fringes

Seven corrections are made and several supplementary equations are added to the article by Yoshimura [Acta Cryst. (2015), A71, 368–381].

Chemical and structural properties of clay minerals modified by inorganic and organic material

Clay Minerals ◽  
1992 ◽  
Vol 27 (4) ◽  
pp. 435-444 ◽  
Author(s):  
T. J. Bandosz ◽  
J. Jagiełło ◽  
K. A. G. Amankwah ◽  
J. A. Schwarz
Keyword(s):  
Clay Minerals ◽  
Structural Properties ◽  
Organic Material ◽  
Infinite Dilution ◽  
Inverse Gas Chromatography ◽  
Interlayer Space ◽  
Hydrogen Adsorption ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pressure Hydrogen

AbstractModification of clay minerals by exchange, intercalation, calcination and imbibition of organics followed by their polymerization and carbonization was studied. The surface properties of the clays were investigated by inverse gas chromatography at infinite dilution employing alkanes and alkenes as probes; the structural properties were measured directly by X-ray diffraction and inferred from the results of high pressure hydrogen adsorption. Calcination of pillared smectites prior to polymerization and carbonization of organic material in the interlayer space leads to a microporous “activated carbon” that demonstrates unique properties as an adsorbent for hydrogen, significantly different from clays that have not been calcined.

scholarly journals A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38445-38454 ◽  
Author(s):  
Andrea Gionda ◽  
Giovanni Macetti ◽  
Laura Loconte ◽  
Silvia Rizzato ◽  
Ahmed M. Orlando ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Crystal Packing ◽  
Variable Temperature ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Organic Molecule ◽  
Non Covalent Interactions ◽  
Complex Organic ◽  
Covalent Interactions

A small conformational change in the asymmetric unit has a significant effect on how non-covalent interactions determine (i) the crystal packing and (ii) the effect of T on the relative balance of electrostatics and dispersion–repulsions.

Room temperature conversion of X0.3V2O5· nH2O phase into X2V6O16· nH2O phase Influence of the nature of the cation X+

2004 ◽  
Vol 848 ◽  
Author(s):  
Olivier Durupthy ◽  
Saïd Es-salhi ◽  
Nathalie Steunou ◽  
Thibaud Coradin ◽  
Jacques Livage
Keyword(s):  
Vanadium Oxide ◽  
Room Temperature ◽  
Interlayer Space ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
Oxide Phases ◽  
New Phase ◽  
Supernatant Solution ◽  
Scanning Electron

ABSTRACTVarious cations (Li+, Na+, K+, NH4+, Cs+, Mg2+, Ca2+, Ba2+) were introduced during the formation of a V2O5. nH2O gel. Cation intercalated Xy V2O5. nH2O (y = 0.3 for X = Li+, Na+, K+, NH4+ or y = 0.15 for Mg2+, Ca2+, Ba2+) were first obtained at room temperature but some of them evolve upon ageing into a new phase: XV3O8. nH2O for X = Na+, K+, NH4+ and Cs+ or XV6O16. nH2O for X = Mg2+, Ca2+, Ba2+. All the vanadium oxide phases were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and infrared spectroscopy (IR); the supernatant solutions were analysed by 51V NMR spectroscopy. These vanadium oxide phases exhibit a layered structure with cations and water molecules intercalated within the interlayer space. The formation of the different phases depends mainly on the pH of the supernatant solution and on the nature of the cation.

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