Infra-red spectra of inorganic aluminates and characteristic vibrational frequencies of AlO4 tetrahedra and AlO6 octahedra

Tarte, P.

doi:10.1016/0584-8539(67)80100-4

Cited by 633 publications

(269 citation statements)

References 9 publications

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“…[45][46][47]49,51,67 Such structural elements are not present in this model although they can be introduced using structural features in ettringite or monosulphate. 10 …”

Section: Vibration Propertiesmentioning

confidence: 99%

A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

et al. 2014

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Tricalcium aluminate (C 3 A) is a major phase of Portland cement clinker and some dental root filling cements. An accurate all-atom force field is introduced to examine structural, surface, and hydration properties as well as organic interfaces to overcome challenges using current laboratory instrumentation. Molecular dynamics simulation demonstrates excellent agreement of computed structural, thermal, mechanical, and surface properties with available experimental data. The parameters are integrated into multiple potential energy expressions, including the PCFF, CVFF, CHARMM, AMBER, OPLS, and INTERFACE force fields. This choice enables the simulation of a wide range of inorganic-organic interfaces at the 1 to 100 nm scale at a million times lower computational cost than DFT methods. Molecular models of dry and partially hydrated surfaces are introduced to examine cleavage, agglomeration, and the role of adsorbed organic molecules. Cleavage of crystalline tricalcium aluminate requires approximately 1300 mJ m −2 and superficial hydration introduces an amorphous calcium hydroxide surface layer that reduces the agglomeration energy from approximately 850 mJ m −2 to 500 mJ m −2 , as well as to lower values upon surface displacement. The adsorption of several alcohols and amines was examined to understand their role as grinding aids and as hydration modifiers in cement. The molecules mitigate local electric fields through complexation of calcium ions, hydrogen bonds, and introduction of hydrophobicity upon binding. Molecularly thin layers of about 0.5 nm thickness reduce agglomeration energies to between 100 and 30 mJ m −2 . Molecule-specific trends were found to be similar for tricalcium aluminate and tricalcium silicate. The models allow quantitative predictions and are a starting point to provide fundamental understanding of the role of C 3 A and organic additives in cement. Extensions to impure phases and advanced hydration stages are feasible.

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“…[45][46][47]49,51,67 Such structural elements are not present in this model although they can be introduced using structural features in ettringite or monosulphate. 10 …”

Section: Vibration Propertiesmentioning

confidence: 99%

A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

et al. 2014

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“…These bands have been assigned to condensed AlO 6 octahedral, i.e. the building units in alumina structure, and are considered a fingerprint of this material [31]. No.…”

Section: Fourier-transform Infrared Spectra (Ftir)mentioning

confidence: 99%

PANI-derived polymer/Al2O3 nanocomposites: synthesis, characterization, and electrochemical studies

et al. 2016

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“…The bands in the 400-1000 cm −1 range may be attributed to the bending and stretching vibrations of Al-OAl of the alumina [52,53]. The dips observed in the region between 519 and 595 cm −1 correspond most probably to the condensed octahedral stretching of the chemical bond Al-O 6 [47,54,55], whereas well-defined dips between 927 and 938 cm −1 can be assigned to the longitudinal optical phonon (LO) stretching (λ LO ) of the Al-O chemical bond [56,57]. The dip positions corresponding to the Al-O 6 and λ LO vibrations are different for cAAO-1 (546, 927 cm −1 ), cAAO-2 (519, 931 cm −1 ), and cAAO-3 (595, 938 cm −1 ) membranes, most probably owing to a somewhat different position the citric ions are attached to the Al-O structure and perhaps to a different amount of citric ions incorporated in the cAAO walls.…”

Section: Resultsmentioning

confidence: 99%

Morphological and chemical characterization of highly ordered conical-pore anodic alumina prepared by multistep citric acid anodizing and chemical etching process

Norek

Włodarski

2017

J Porous Mater

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Infra-red spectra of inorganic aluminates and characteristic vibrational frequencies of AlO4 tetrahedra and AlO6 octahedra

Cited by 633 publications

References 9 publications

A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

PANI-derived polymer/Al2O3 nanocomposites: synthesis, characterization, and electrochemical studies

Morphological and chemical characterization of highly ordered conical-pore anodic alumina prepared by multistep citric acid anodizing and chemical etching process

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