Effect of carbon dioxide on self-setting apatite cement formation from tetracalcium phosphate and dicalcium phosphate dihydrate; ATR-IR and chemoinformatics analysis

Otsuka, Y; Takeuchi, M; Otsuka, M; Ben-Nissan, B; Grossin, D; Tanaka, H

Effect of carbon dioxide on self-setting apatite cement formation from tetracalcium phosphate and dicalcium phosphate dihydrate; ATR-IR and chemoinformatics analysis

Otsuka, Y Takeuchi, M Otsuka, M Ben-Nissan, B Grossin, D

Tanaka, H

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Publication Type:: Journal Article
Citation:: Colloid and Polymer Science, 2015, 293 (10), pp. 2781 - 2788
Issue Date:: 2015-10-26

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Field	Value	Language
dc.contributor.author	Otsuka, Y	en_US
dc.contributor.author	Takeuchi, M	en_US
dc.contributor.author	Otsuka, M	en_US
dc.contributor.author	Ben-Nissan, B	en_US
dc.contributor.author	Grossin, D https://orcid.org/0000-0002-4320-2919	en_US
dc.contributor.author	Tanaka, H	en_US
dc.date.issued	2015-10-26	en_US
dc.identifier.citation	Colloid and Polymer Science, 2015, 293 (10), pp. 2781 - 2788	en_US
dc.identifier.issn	0303-402X	en_US
dc.identifier.uri	http://hdl.handle.net/10453/41208
dc.description.abstract	© 2015, Springer-Verlag Berlin Heidelberg. Rapid self-setting apatite cement (SSAC) formation from tetracalcium phosphate (TeCP) and dicalcium phosphate dihydrate (DCPD) has been investigated by an attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy coupled with a principal component analysis (PCA). After TeCP and DCPD were kneaded with phosphoric acid, the peaks of ATR-IR spectra for the kneaded sample shift significantly in the ranges of 2250–2400 and 850–1150 cm−1 due to the crystalline transformation into hydroxyapatite (HAp). The PCA results indicate that the loadings of principal components 1 and 2 (PC1 and PC2, respectively) are ascribed to CO2 and phosphate group, respectively, in the transforming cement. The PC1 score initially increases to reach a maximum at around 1000 s and then decreases. In contrast, the PC2 score increases continuously, but its increment became lesser with time. Although the profiles of PC2 score against PC1 score are similar in shape, there are deviations among the profiles obtained through quadruplicate experiments. The scores are, therefore, time differentiated, and the relationship between the differentiated scores is analyzed. The time differentiation approach is found to be useful for understanding complicated chemical reactions. The PCA results suggest that SSAC formation can be divided into three major stages. In the first stage, CO2 concentration in the transforming cement rapidly increases, which triggers HAp crystallization. In the second stage, CO2 concentration still increases, but its increasing rate drastically decreases; HAp crystallization continues with increasing rate. In the last stage, CO2 concentration decreases, and HAp crystallization significantly slows down.	en_US
dc.relation.ispartof	Colloid and Polymer Science	en_US
dc.relation.isbasedon	10.1007/s00396-015-3616-6	en_US
dc.subject.classification	Polymers	en_US
dc.title	Effect of carbon dioxide on self-setting apatite cement formation from tetracalcium phosphate and dicalcium phosphate dihydrate; ATR-IR and chemoinformatics analysis	en_US
dc.type	Journal Article
utslib.citation.volume	10	en_US
utslib.citation.volume	293	en_US
utslib.for	0303 Macromolecular and Materials Chemistry	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	0912 Materials Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Strength - CHT - Health Technologies
utslib.copyright.status	closed_access
pubs.issue	10	en_US
pubs.publication-status	Published	en_US
pubs.volume	293	en_US

Abstract:

© 2015, Springer-Verlag Berlin Heidelberg. Rapid self-setting apatite cement (SSAC) formation from tetracalcium phosphate (TeCP) and dicalcium phosphate dihydrate (DCPD) has been investigated by an attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy coupled with a principal component analysis (PCA). After TeCP and DCPD were kneaded with phosphoric acid, the peaks of ATR-IR spectra for the kneaded sample shift significantly in the ranges of 2250–2400 and 850–1150 cm−1 due to the crystalline transformation into hydroxyapatite (HAp). The PCA results indicate that the loadings of principal components 1 and 2 (PC1 and PC2, respectively) are ascribed to CO2 and phosphate group, respectively, in the transforming cement. The PC1 score initially increases to reach a maximum at around 1000 s and then decreases. In contrast, the PC2 score increases continuously, but its increment became lesser with time. Although the profiles of PC2 score against PC1 score are similar in shape, there are deviations among the profiles obtained through quadruplicate experiments. The scores are, therefore, time differentiated, and the relationship between the differentiated scores is analyzed. The time differentiation approach is found to be useful for understanding complicated chemical reactions. The PCA results suggest that SSAC formation can be divided into three major stages. In the first stage, CO2 concentration in the transforming cement rapidly increases, which triggers HAp crystallization. In the second stage, CO2 concentration still increases, but its increasing rate drastically decreases; HAp crystallization continues with increasing rate. In the last stage, CO2 concentration decreases, and HAp crystallization significantly slows down.

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http://hdl.handle.net/10453/41208