A theoretical investigation of some N-hydroxymethyl amino acids as corrosion inhibitors for mild steel
Küçük Resim Yok
Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Trans Tech Publications Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study the dependence of corrosion inhibition and microbial effects of four N-hydroxymethylated amino acids on their molecular and electronic structure was analyzed using density functional theory calculations. Quantum chemical parameters, such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (?E) were calculated at the B3LYP/6-311G++(d,p) basis set. Although no simple relationship between the inhibition performance and the calculated data could be discerned, the comparison of inactivation rate constants with energetic parameters suggested that microbial effects of the compounds can be explained in terms of their side chain disparities. © 2019 Trans Tech Publications, Switzerland
Açıklama
59th International Scientific Conference of Riga Technical University (RTU) Section of Materials Science and Applied Chemistry, MSAC 2018 -- 26 October 2018 through 26 October 2018 -- -- 229619
Anahtar Kelimeler
Biocide, Corrosion inhibitor, Density functional theory, N-hydroxymethyl amino acid
Kaynak
Key Engineering Materials
WoS Q Değeri
Scopus Q Değeri
Q4
Cilt
800 KEM
