Molecular modelling approach on fouling of the plate heat exchanger: titanium hydroxyls, silanols and sulphates on TiO2 surfaces

Eini Puhakka, Markus Riihimäki, Riitta L. Keiski

Research output: Chapter in Book/Report/Conference proceedingConference article in proceedingsScientificpeer-review

Abstract

Molecular modelling is a novel approach in the field of fouling research. Method was used to calculate fouling reactions and molecular level interactions between heat transfer surface and flowing fluid. The focus was on the comparison of reaction mechanism of Ti(OH)4 and that of Si(OH)4 on rutile (101) surface. The calculated reaction energies indicate strong chemical bonding via condensation reaction of titanium(IV) hydroxyls and weak hydrogen bonding of silanols without chemical reaction on the surface. Chemical composition and structural properties of fouling layers from real process were characterized. On the heat transfer surfaces, deposits containing titanium had dense structure and were very difficult to clean while silica was porous and amorphous causing less severe problems in cleaning. Molecular modelling was found to be an effective tool in predicting reaction mechanisms and interaction forces between the fouling fluid and heat transfer surface at molecular level.
Original languageEnglish
Title of host publicationHeat Exchanger Fouling and Cleaning
Subtitle of host publicationChallenges and Opportunities
EditorsHans Müller-Steinhagen, M. Reza Malayeri, A. Paul Watkinson
Place of PublicationBrooklyn
Pages303 - 309
Publication statusPublished - 2005
MoE publication typeA4 Article in a conference publication
Event6th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities, 5-10 June 2005, Kloster Irsee, Germany -
Duration: 1 Jan 2005 → …

Conference

Conference6th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities, 5-10 June 2005, Kloster Irsee, Germany
Period1/01/05 → …

Fingerprint

Molecular modeling
Fouling
Titanium
Hydroxyl Radical
Sulfates
Heat exchangers
Heat transfer
Condensation reactions
Fluids
Silicon Dioxide
Structural properties
Chemical reactions
Cleaning
Hydrogen bonds
Deposits
silanol
Chemical analysis

Keywords

  • molecular modelling
  • chemical modelling

Cite this

Puhakka, E., Riihimäki, M., & Keiski, R. L. (2005). Molecular modelling approach on fouling of the plate heat exchanger: titanium hydroxyls, silanols and sulphates on TiO2 surfaces. In H. Müller-Steinhagen, M. R. Malayeri, & A. P. Watkinson (Eds.), Heat Exchanger Fouling and Cleaning: Challenges and Opportunities (pp. 303 - 309). Brooklyn.
Puhakka, Eini ; Riihimäki, Markus ; Keiski, Riitta L. / Molecular modelling approach on fouling of the plate heat exchanger: titanium hydroxyls, silanols and sulphates on TiO2 surfaces. Heat Exchanger Fouling and Cleaning: Challenges and Opportunities. editor / Hans Müller-Steinhagen ; M. Reza Malayeri ; A. Paul Watkinson. Brooklyn, 2005. pp. 303 - 309
@inproceedings{58810984d39b4195a393abb002f49c76,
title = "Molecular modelling approach on fouling of the plate heat exchanger: titanium hydroxyls, silanols and sulphates on TiO2 surfaces",
abstract = "Molecular modelling is a novel approach in the field of fouling research. Method was used to calculate fouling reactions and molecular level interactions between heat transfer surface and flowing fluid. The focus was on the comparison of reaction mechanism of Ti(OH)4 and that of Si(OH)4 on rutile (101) surface. The calculated reaction energies indicate strong chemical bonding via condensation reaction of titanium(IV) hydroxyls and weak hydrogen bonding of silanols without chemical reaction on the surface. Chemical composition and structural properties of fouling layers from real process were characterized. On the heat transfer surfaces, deposits containing titanium had dense structure and were very difficult to clean while silica was porous and amorphous causing less severe problems in cleaning. Molecular modelling was found to be an effective tool in predicting reaction mechanisms and interaction forces between the fouling fluid and heat transfer surface at molecular level.",
keywords = "molecular modelling, chemical modelling",
author = "Eini Puhakka and Markus Riihim{\"a}ki and Keiski, {Riitta L.}",
note = "CA2: PRO5 CA: PRO Project code: 237",
year = "2005",
language = "English",
pages = "303 -- 309",
editor = "Hans M{\"u}ller-Steinhagen and Malayeri, {M. Reza} and Watkinson, {A. Paul}",
booktitle = "Heat Exchanger Fouling and Cleaning",

}

Puhakka, E, Riihimäki, M & Keiski, RL 2005, Molecular modelling approach on fouling of the plate heat exchanger: titanium hydroxyls, silanols and sulphates on TiO2 surfaces. in H Müller-Steinhagen, MR Malayeri & AP Watkinson (eds), Heat Exchanger Fouling and Cleaning: Challenges and Opportunities. Brooklyn, pp. 303 - 309, 6th International Conference on Heat Exchanger Fouling and Cleaning - Challenges and Opportunities, 5-10 June 2005, Kloster Irsee, Germany, 1/01/05.

Molecular modelling approach on fouling of the plate heat exchanger: titanium hydroxyls, silanols and sulphates on TiO2 surfaces. / Puhakka, Eini; Riihimäki, Markus; Keiski, Riitta L.

Heat Exchanger Fouling and Cleaning: Challenges and Opportunities. ed. / Hans Müller-Steinhagen; M. Reza Malayeri; A. Paul Watkinson. Brooklyn, 2005. p. 303 - 309.

Research output: Chapter in Book/Report/Conference proceedingConference article in proceedingsScientificpeer-review

TY - GEN

T1 - Molecular modelling approach on fouling of the plate heat exchanger: titanium hydroxyls, silanols and sulphates on TiO2 surfaces

AU - Puhakka, Eini

AU - Riihimäki, Markus

AU - Keiski, Riitta L.

N1 - CA2: PRO5 CA: PRO Project code: 237

PY - 2005

Y1 - 2005

N2 - Molecular modelling is a novel approach in the field of fouling research. Method was used to calculate fouling reactions and molecular level interactions between heat transfer surface and flowing fluid. The focus was on the comparison of reaction mechanism of Ti(OH)4 and that of Si(OH)4 on rutile (101) surface. The calculated reaction energies indicate strong chemical bonding via condensation reaction of titanium(IV) hydroxyls and weak hydrogen bonding of silanols without chemical reaction on the surface. Chemical composition and structural properties of fouling layers from real process were characterized. On the heat transfer surfaces, deposits containing titanium had dense structure and were very difficult to clean while silica was porous and amorphous causing less severe problems in cleaning. Molecular modelling was found to be an effective tool in predicting reaction mechanisms and interaction forces between the fouling fluid and heat transfer surface at molecular level.

AB - Molecular modelling is a novel approach in the field of fouling research. Method was used to calculate fouling reactions and molecular level interactions between heat transfer surface and flowing fluid. The focus was on the comparison of reaction mechanism of Ti(OH)4 and that of Si(OH)4 on rutile (101) surface. The calculated reaction energies indicate strong chemical bonding via condensation reaction of titanium(IV) hydroxyls and weak hydrogen bonding of silanols without chemical reaction on the surface. Chemical composition and structural properties of fouling layers from real process were characterized. On the heat transfer surfaces, deposits containing titanium had dense structure and were very difficult to clean while silica was porous and amorphous causing less severe problems in cleaning. Molecular modelling was found to be an effective tool in predicting reaction mechanisms and interaction forces between the fouling fluid and heat transfer surface at molecular level.

KW - molecular modelling

KW - chemical modelling

M3 - Conference article in proceedings

SP - 303

EP - 309

BT - Heat Exchanger Fouling and Cleaning

A2 - Müller-Steinhagen, Hans

A2 - Malayeri, M. Reza

A2 - Watkinson, A. Paul

CY - Brooklyn

ER -

Puhakka E, Riihimäki M, Keiski RL. Molecular modelling approach on fouling of the plate heat exchanger: titanium hydroxyls, silanols and sulphates on TiO2 surfaces. In Müller-Steinhagen H, Malayeri MR, Watkinson AP, editors, Heat Exchanger Fouling and Cleaning: Challenges and Opportunities. Brooklyn. 2005. p. 303 - 309