FOULING MECHANISMS BY AB INITIO CALCULATIONS - CONDENSATION REACTIONS ON THE RUTILE (101) SURFACE AND ADSORPTION OF IONS ON THE Cr_2O_3 SURFACES

机译：从头计算的毛刺机理-金红石（101）表面上的缩合反应和Cr_2O_3表面上的离子吸附

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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 (TiO_2) and dichromium trioxide (Cr_2O_3), 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.

机译：利用分子建模方法描述了由结晶引起的详细结垢机理。人们对传热表面感兴趣，传热表面由钛和不锈钢制成。通过从头算，研究了钛和不锈钢的表面氧化物层结构对结垢的作用。假定钛和不锈钢的表面结构分别由金红石（TiO_2）和三氧化二铬（Cr_2O_3）组成。已经发现，无机结垢在很大程度上取决于氧化物层结构和表面上羟基的存在。根据结果，发现了两个机械上不同的结垢类别。当存在表面羟基时，结垢可通过与含羟基物质的缩合反应发生。在没有表面羟基的表面上，结垢优选通过离子吸附发生。

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《International conference on heat exchanger fouling and cleaning: challenges and opportunities; 20070701-06; Tomar(PT)》|2007年|P.293-300|共8页
会议地点 Tomar(PT)
作者
E. Puhakka; M. Riihimaeki; R.L. Keiski;
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VTT Technical Research Centre of Finland, P.O. Box 1000, FI-02044 VTT, Finland;

University of Oulu, Department of Process and Environmental Engineering, P.O. Box 4300, FI-90014 OULUN YLIOPISTO, Finland;

University of Oulu, Department of Process and Environ;

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正文语种 eng
中图分类蒸汽动力工程;
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FOULING MECHANISMS BY AB INITIO CALCULATIONS - CONDENSATION REACTIONS ON THE RUTILE (101) SURFACE AND ADSORPTION OF IONS ON THE Cr_2O_3 SURFACES

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