Open AccessMolecular modelling as a downstream effort in the discovery of novel anionic sulphate surfactants
Author(s) -
Ponco Iswanto,
Eva Vaulina Yulistia Delsy
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/959/1/012002
Subject(s) - pulmonary surfactant , molecule , critical micelle concentration , micelle , chemistry , ab initio , quantitative structure–activity relationship , computational chemistry , thermodynamics , chemical engineering , organic chemistry , stereochemistry , physics , biochemistry , aqueous solution , engineering
Sulphate anionic surfactant is a type of surfactant that is widely used as a cleaning agent. The discovery and development of anionic sulphate surfactant molecule is necessary because it has a huge impact, both in science and economics. Molecular modelling to produce new anionic sulphate surfactant molecules has been carried out. The mathematical equation of the Quantitative Structure-Property Relationship (QSPR) based on Ab Initio has been obtained. Molecules that were candidates for structural modelling and modification were those that have the smallest critical micelle concentration (CMC). The smallest experimental data was C 16 H 33 SO 4 Na with a CMC value = 0.000579 M. The result of this study was CnH 3 sSO 4 Na molecules with a theoretical CMC value of 0.000515 M.