Thermal behaviour and superheating temperature of Kaolinite from molecular dynamics

Benazzouz, B.K.; Zaoui, A.

doi:10.1016/j.clay.2012.01.010

Cited by 24 publications

(11 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…More recently, several studies were conducted using molecular simulation studies to assess the intercalation of simple molecules in Kaol (Fang et al, 2005;Vasconcelos et al, 2007;Rutkai et al, 2009;Benazzouz and Zaoui, 2012). Molecular simulations are useful because they allow a more detailed interpretation of experimental results, as well as provide findings that cannot easily be derived from strictly experimental data.…”

Section: Introductionmentioning

confidence: 98%

New insights into the molecular structure of kaolinite–methanol intercalation complexes

Cheng

Hou

Liu

et al. 2015

Applied Clay Science

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 98%

New insights into the molecular structure of kaolinite–methanol intercalation complexes

Cheng

Hou

Liu

et al. 2015

Applied Clay Science

View full text Add to dashboard Cite

“…On the basis of the relation between their basal spacings and the length of alkyl chains, they inferred that the alkyl chains were fully stretched (all-trans conformation) and perpendicular to the basal plane surface, and arranged in a bilayer between the Kaol layers. Also of significant interest regarding Kaol intercalation complex is its thermal behavior and decomposition [19]. This is because heating treatment of intercalated Kaol is necessary for its further application, especially in the field of plastic and rubber industry.…”

Section: Introductionmentioning

confidence: 99%

Thermal decomposition behavior and de-intercalation kinetics of kaolinite/quaternary ammonium salt complexes

Cheng

Wang

et al. 2016

J Therm Anal Calorim

View full text Add to dashboard Cite

Kaolinite/quaternary ammonium salt complexes were prepared by intercalation and displacement of kaolinite-N-methylformamide (Kaol-NMF) with methanol (Me) and quaternary ammonium salt. The samples were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and thermogravimetry and differential scanning calorimetry (TG-DSC) analysis. The d-values of the kaolinite/quaternary ammonium salts complexes increase with the alkyl chain length of the quaternary ammonium salts. Based on the results and the available evidence pointing toward the interlayer structure of kaolinite intercalation complexes, the most possible structural model for the kaolinite/quaternary ammonium salt intercalation complexes was proposed. For the kaolinite-dodecyl trimethyl ammonium chloride, kaolinite-trimethyl tetradecyl ammonium chloride and kaolinitehexadecyltrimethylammonium chloride, the intercalation molecules are oriented perpendicular to the kaolinite surface in a single layer. However, for kaolinite-stearyl trimethyl ammonium chloride, the cationic head of intercalated stearyl trimethyl ammonium chloride molecules may be partially hydrated and arrayed aslant in the interlayer space of kaolinite with an inclination angle of 35°. Thermal analysis results revealed that the thermal decomposition of kaolinite/quaternary ammonium salt complexes occurs in two main steps. The function of the most probable mechanism, activation energy E and preexponential factor were obtained by mutual authentication using KAS and Ozawa methods, Satava integral method and Achar-Brindley-Sharp-Wendworth methods. The average activation energy E of four kaolinite/quaternary ammonium salt intercalation complexes is 108.147, 153.478, 125.723 and 88.008 kJ mol -1 , respectively. The optimized mechanism function for de-intercalation process of quaternary ammonium salt is f(a) = 1 -a and G(a) = -ln(1 -a).

show abstract

“…To describe the Montmorillonite (001)/calcite (104) interface, we have developed existing models for calcite and clay by adding terms describing the interatomic interactions between constituents of calcite and clay at the interface. We have used the ClayFF potential model 37 , well tested for clays 38 39 40 41 42 43 44 45 46 47 48 49 and the Xiao forcefield for calcite 50 , that we have previously used in the analysis of bulk and surface state of calcite rock 51 . This is a new forcefield taking into account the aqueous environment using the TIP3P water model 52 .…”

Section: Methods Summarymentioning

confidence: 99%

Can clays ensure nuclear waste repositories?

Zaoui

Sekkal

2015

Sci Rep

Self Cite

View full text Add to dashboard Cite

Research on argillite as a possible host rock for nuclear waste disposal is still an open subject since many issues need to be clarified. In the Underground Research Laboratories constructed for this purpose, a damaged zone around the excavation has been systematically observed and characterized by the appearance of micro-fissures. We analyse here -at nanoscale level- the calcite/clay assembly, the main constituents of argillite, under storage conditions and show the fragility of the montmorillonite with respect to calcite. Under anisotropic stress, we have observed a shear deformation of the assembly with the presence of broken bonds in the clay mineral, localised in the octahedral rather than the tetrahedral layers. The stress/strain curve leads to a failure strength point at 18.5 MPa. The obtained in-plane response of the assembly to perpendicular deformation is characterized by smaller perpendicular moduli Ez = 48.28 GPa compared to larger in-plane moduli Ex = 141.39 GPa and Ey = 134.02 GPa. Our calculations indicate the instability of the assembly without water molecules at the interface in addition to an important shear deformation.

show abstract

Thermal behaviour and superheating temperature of Kaolinite from molecular dynamics

Cited by 24 publications

References 27 publications

New insights into the molecular structure of kaolinite–methanol intercalation complexes

New insights into the molecular structure of kaolinite–methanol intercalation complexes

Thermal decomposition behavior and de-intercalation kinetics of kaolinite/quaternary ammonium salt complexes

Can clays ensure nuclear waste repositories?

Contact Info

Product

Resources

About