Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr2O3 surfaces

Eini Puhakka; Markus Riihimäki; Riitta L. Keiski

Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr₂O₃ surfaces

Eini Puhakka, Markus Riihimäki, Riitta L. Keiski

VTT Technical Research Centre of Finland

University of Oulu

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

Abstract

Molecular modelling approach was utilized to describe detailed fouling mechanism caused by crystallization. The interest was on the heat transfer surfaces, which were manufactured from titanium and stainless steel. With ab initio calculations, the role of the surface oxide layer structure of titanium and stainless steel on fouling was investigated. The surface structure of titanium and stainless steel were assumed to consist of rutile (TiO₂) and dichromium trioxide (Cr₂O₃), respectively. It was found that the inorganic fouling depends strongly on the oxide layer structure and the existence of hydroxyl groups on the surface. Based on the results, two mechanistically different fouling categories were found. When the surface hydroxyl groups exist, the fouling can take place via condensation reactions with species containing hydroxyl groups. On surfaces without the surface hydroxyl groups, fouling takes place preferably via adsorption of ions.

Original language	English
Title of host publication	Heat Exchanger Fouling and Cleaning VII
Subtitle of host publication	Proceedings of 7th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities
Editors	Hans Müller-Steinhagen, M. Reza Malayeri, A. Paul Watkinson
Publisher	Engineering Conferences International (ECI)
Pages	300-307
ISBN (Print)	978-1-61567-000-0
Publication status	Published - 2008
MoE publication type	A4 Article in a conference publication
Event	7th International Conference on Heat Exchanger Fouling and Cleaning: Challenges and Opportunities - Tomar, Portugal Duration: 1 Jul 2007 → 6 Jul 2007

Publication series

Series	ECI Symposium Series
Volume	RP5

Conference

Conference	7th International Conference on Heat Exchanger Fouling and Cleaning
Country/Territory	Portugal
City	Tomar
Period	1/07/07 → 6/07/07

Access to Document

https://dc.engconfintl.org/heatexchanger2007/39/

Cite this

Puhakka, E., Riihimäki, M., & Keiski, R. L. (2008). Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr₂O₃ surfaces. In H. Müller-Steinhagen, M. R. Malayeri, & A. P. Watkinson (Eds.), Heat Exchanger Fouling and Cleaning VII: Proceedings of 7th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities (pp. 300-307). Engineering Conferences International (ECI). https://dc.engconfintl.org/heatexchanger2007/39/

Puhakka, Eini ; Riihimäki, Markus ; Keiski, Riitta L. / Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr₂O₃ surfaces. Heat Exchanger Fouling and Cleaning VII: Proceedings of 7th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities. editor / Hans Müller-Steinhagen ; M. Reza Malayeri ; A. Paul Watkinson. Engineering Conferences International (ECI), 2008. pp. 300-307 (ECI Symposium Series, Vol. RP5).

@inproceedings{4adb354b207a48619d295ca25697f191,

title = "Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr2O3 surfaces",

abstract = "Molecular modelling approach was utilized to describe detailed fouling mechanism caused by crystallization. The interest was on the heat transfer surfaces, which were manufactured from titanium and stainless steel. With ab initio calculations, the role of the surface oxide layer structure of titanium and stainless steel on fouling was investigated. The surface structure of titanium and stainless steel were assumed to consist of rutile (TiO2) and dichromium trioxide (Cr2O3), respectively. It was found that the inorganic fouling depends strongly on the oxide layer structure and the existence of hydroxyl groups on the surface. Based on the results, two mechanistically different fouling categories were found. When the surface hydroxyl groups exist, the fouling can take place via condensation reactions with species containing hydroxyl groups. On surfaces without the surface hydroxyl groups, fouling takes place preferably via adsorption of ions.",

author = "Eini Puhakka and Markus Riihim{\"a}ki and Keiski, {Riitta L.}",

year = "2008",

language = "English",

isbn = "978-1-61567-000-0",

series = "ECI Symposium Series",

publisher = "Engineering Conferences International (ECI)",

pages = "300--307",

editor = "Hans M{\"u}ller-Steinhagen and Malayeri, {M. Reza} and Watkinson, {A. Paul}",

booktitle = "Heat Exchanger Fouling and Cleaning VII",

address = "United States",

note = "7th International Conference on Heat Exchanger Fouling and Cleaning : Challenges and Opportunities ; Conference date: 01-07-2007 Through 06-07-2007",

}

Puhakka, E, Riihimäki, M & Keiski, RL 2008, Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr₂O₃ surfaces. in H Müller-Steinhagen, MR Malayeri & AP Watkinson (eds), Heat Exchanger Fouling and Cleaning VII: Proceedings of 7th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities. Engineering Conferences International (ECI), ECI Symposium Series, vol. RP5, pp. 300-307, 7th International Conference on Heat Exchanger Fouling and Cleaning, Tomar, Portugal, 1/07/07. <https://dc.engconfintl.org/heatexchanger2007/39/>

Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr₂O₃ surfaces. / Puhakka, Eini; Riihimäki, Markus; Keiski, Riitta L.
Heat Exchanger Fouling and Cleaning VII: Proceedings of 7th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities. ed. / Hans Müller-Steinhagen; M. Reza Malayeri; A. Paul Watkinson. Engineering Conferences International (ECI), 2008. p. 300-307 (ECI Symposium Series, Vol. RP5).

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

TY - GEN

T1 - Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr2O3 surfaces

AU - Puhakka, Eini

AU - Riihimäki, Markus

AU - Keiski, Riitta L.

PY - 2008

Y1 - 2008

N2 - Molecular modelling approach was utilized to describe detailed fouling mechanism caused by crystallization. The interest was on the heat transfer surfaces, which were manufactured from titanium and stainless steel. With ab initio calculations, the role of the surface oxide layer structure of titanium and stainless steel on fouling was investigated. The surface structure of titanium and stainless steel were assumed to consist of rutile (TiO2) and dichromium trioxide (Cr2O3), respectively. It was found that the inorganic fouling depends strongly on the oxide layer structure and the existence of hydroxyl groups on the surface. Based on the results, two mechanistically different fouling categories were found. When the surface hydroxyl groups exist, the fouling can take place via condensation reactions with species containing hydroxyl groups. On surfaces without the surface hydroxyl groups, fouling takes place preferably via adsorption of ions.

AB - Molecular modelling approach was utilized to describe detailed fouling mechanism caused by crystallization. The interest was on the heat transfer surfaces, which were manufactured from titanium and stainless steel. With ab initio calculations, the role of the surface oxide layer structure of titanium and stainless steel on fouling was investigated. The surface structure of titanium and stainless steel were assumed to consist of rutile (TiO2) and dichromium trioxide (Cr2O3), respectively. It was found that the inorganic fouling depends strongly on the oxide layer structure and the existence of hydroxyl groups on the surface. Based on the results, two mechanistically different fouling categories were found. When the surface hydroxyl groups exist, the fouling can take place via condensation reactions with species containing hydroxyl groups. On surfaces without the surface hydroxyl groups, fouling takes place preferably via adsorption of ions.

M3 - Conference article in proceedings

SN - 978-1-61567-000-0

T3 - ECI Symposium Series

SP - 300

EP - 307

BT - Heat Exchanger Fouling and Cleaning VII

A2 - Müller-Steinhagen, Hans

A2 - Malayeri, M. Reza

A2 - Watkinson, A. Paul

PB - Engineering Conferences International (ECI)

T2 - 7th International Conference on Heat Exchanger Fouling and Cleaning

Y2 - 1 July 2007 through 6 July 2007

ER -

Puhakka E, Riihimäki M, Keiski RL. Fouling mechanisms by ab initio calculations - Condensation reactions on the rutile (101) surface and adsorption of ions on the Cr₂O₃ surfaces. In Müller-Steinhagen H, Malayeri MR, Watkinson AP, editors, Heat Exchanger Fouling and Cleaning VII: Proceedings of 7th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities. Engineering Conferences International (ECI). 2008. p. 300-307. (ECI Symposium Series, Vol. RP5).