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

Eini Puhakka, Markus Riihimäki, Riitta Keiski

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)

Abstract

Molecular modeling is a novel approach in the field of fouling research. A 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 the reaction mechanisms of Ti(OH)4 and Si(OH)4 on a 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 a chemical reaction on the surface. The chemical composition and structural properties of fouling layers from a 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 modeling was found to be an effective tool in predicting reaction mechanisms and interaction forces between the fouling fluid and heat transfer surface at a molecular level. (26 refs.)
Original languageEnglish
Pages (from-to)248-254
JournalHeat Transfer Engineering
Volume28
Issue number3
DOIs
Publication statusPublished - 2007
MoE publication typeA1 Journal article-refereed

Fingerprint

Molecular modeling
fouling
heat exchangers
Fouling
Titanium
Hydroxyl Radical
Sulfates
Heat exchangers
sulfates
titanium
heat transfer
Heat transfer
Condensation reactions
Fluids
fluids
Silicon Dioxide
rutile
cleaning
Structural properties
Chemical reactions

Cite this

@article{f6db797ac4a74a168a8006d8824da079,
title = "Molecular modeling approach on fouling of the plate heat exchanger: Titanium hydroxyls, silanols, and sulphates on TiO2 surfaces",
abstract = "Molecular modeling is a novel approach in the field of fouling research. A 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 the reaction mechanisms of Ti(OH)4 and Si(OH)4 on a 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 a chemical reaction on the surface. The chemical composition and structural properties of fouling layers from a 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 modeling was found to be an effective tool in predicting reaction mechanisms and interaction forces between the fouling fluid and heat transfer surface at a molecular level. (26 refs.)",
author = "Eini Puhakka and Markus Riihim{\"a}ki and Riitta Keiski",
year = "2007",
doi = "10.1080/01457630601066921",
language = "English",
volume = "28",
pages = "248--254",
journal = "Heat Transfer Engineering",
issn = "0145-7632",
publisher = "Taylor & Francis",
number = "3",

}

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

In: Heat Transfer Engineering, Vol. 28, No. 3, 2007, p. 248-254.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Molecular modeling 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

PY - 2007

Y1 - 2007

N2 - Molecular modeling is a novel approach in the field of fouling research. A 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 the reaction mechanisms of Ti(OH)4 and Si(OH)4 on a 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 a chemical reaction on the surface. The chemical composition and structural properties of fouling layers from a 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 modeling was found to be an effective tool in predicting reaction mechanisms and interaction forces between the fouling fluid and heat transfer surface at a molecular level. (26 refs.)

AB - Molecular modeling is a novel approach in the field of fouling research. A 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 the reaction mechanisms of Ti(OH)4 and Si(OH)4 on a 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 a chemical reaction on the surface. The chemical composition and structural properties of fouling layers from a 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 modeling was found to be an effective tool in predicting reaction mechanisms and interaction forces between the fouling fluid and heat transfer surface at a molecular level. (26 refs.)

U2 - 10.1080/01457630601066921

DO - 10.1080/01457630601066921

M3 - Article

VL - 28

SP - 248

EP - 254

JO - Heat Transfer Engineering

JF - Heat Transfer Engineering

SN - 0145-7632

IS - 3

ER -