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Atomistic models of hydroxylated, ethoxylated and methylated silica surfaces and nitrogen adsorption isotherms: A molecular dynamics approach

Microporous and mesoporous materials : the official journal of the International Zeolite Association, v.250, 2017년, pp.158 - 169  

Khanniche, Sarah (CEA, Le Ponant D, Bâ) ,  Mathieu, Didier (t. 885, 25 rue Leblanc, 75015, Paris, France) ,  Pereira, Franck (CEA, Le Ponant D, Bâ) ,  Hairault, Lionel (t. 885, 25 rue Leblanc, 75015, Paris, France)

Abstract AI-Helper 아이콘AI-Helper

Abstract In this paper, we have developed realistic models of hydroxylated, ethoxylated and methylated silica surfaces. They represent several sol-gel materials, among which a functionalized methylated silica used for chemical sensor applications. The functional groups were tuned in order to match ...

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