This article is part of the Journal of Raman Spectroscopy special issue entitled “Raman spectroscopy in art and archaeology” edited by Juan Manuel Madariaga and Danilo Bersani.
Structural characterization of a third-generation commercial cement superplasticizer by Raman spectroscopy and DFT calculations†
Article first published online: 23 OCT 2012
Copyright © 2012 John Wiley & Sons, Ltd.
Journal of Raman Spectroscopy
Special Issue: Raman spectroscopy in art and archaeology
Volume 43, Issue 11, pages 1623–1629, November 2012
How to Cite
Cañamares, M. V., Sanchez-Cortes, S. and Martinez-Ramirez, S. (2012), Structural characterization of a third-generation commercial cement superplasticizer by Raman spectroscopy and DFT calculations. J. Raman Spectrosc., 43: 1623–1629. doi: 10.1002/jrs.4082
- Issue published online: 21 NOV 2012
- Article first published online: 23 OCT 2012
- Manuscript Accepted: 12 MAR 2012
- Manuscript Revised: 7 MAR 2012
- Manuscript Received: 10 OCT 2011
- Raman spectroscopy;
- DFT calculations;
- cement admixtures;
So far, the study of the structure of superplasticizers has been carried out on the main component of the cement admixture. This work presents the first structural Raman characterization of a superplasticizer in the complex matrix of a commercial product. In this case, a third-generation (polycarboxylate based) superplasticizer was studied at various experimental conditions (excitation lines: 325, 445, 532, 633, 785, and 1064 nm; and pH values from 3 to 13). The best results were obtained by using the Fourier transformed-Raman technique. Density functional theory calculations at the B3LYP/6-31 G** level of theory were performed to aid in the characterization of the molecular structure of the superplasticizer. The structure of several models with the general structure of polycarboxylates was optimized and the Raman spectra were calculated. Finally, two different structures of the third-generation superplasticizer were determined by comparison of the experimental Raman spectra with the calculated ones. Copyright © 2012 John Wiley & Sons, Ltd.