Self-Assembled Binary Nanoscale Systems: Multioutput Model with LFER-Covariance Perturbation Theory and an Experimental鈥揅omputational Study of NaGDC-DDAB Micelles

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• 作者：Paula V. Messina ; Jose Miguel Besada-Porto ; Humberto Gonz谩lez-D铆az ; Juan M. Ruso
• 刊名：Langmuir
• 出版年：2015
• 出版时间：November 10, 2015
• 年：2015
• 卷：31
• 期：44
• 页码：12009-12018
• 全文大小：437K
• ISSN：1520-5827

文摘

Studies of the self-aggregation of binary systems are of both theoretical and practical importance. They provide an opportunity to investigate the influence of the molecular structure of the hydrophobe on the nonideality of mixing. On the other hand, linear free energy relationship (LFER) models, such as Hansch鈥檚 equations, may be used to predict the properties of chemical compounds such as drugs or surfactants. However, the task becomes more difficult once we want to predict simultaneaously the effect over multiple output properties of binary systems of perturbations under multiple input experimental boundary conditions (b_j). As a consequence, we need computational chemistry or chemoinformatics models that may help us to predict different properties of the autoaggregation process of mixed surfactants under multiple conditions. In this work, we have developed the first model that combines perturbation theory (PT) and LFER ideas. The model uses as input covariance PT operators (CPTOs). CPTOs are calculated as the difference between covariance 螖Cov(ⁱ渭_k) functions before and after multiple perturbations in the binary system. In turn, covariances calculated as the product of two Box鈥揓enkins operators (BJO) operators. BJOs are used to measure the deviation of the structure of different chemical compounds from a set of molecules measured under a given subset of experimental conditions. The best CPT-LFER model found predicted the effects of 25鈥?00 perturbations over 9 different properties of binary systems. We also reported experimental studies of different experimental properties of the binary system formed by sodium glycodeoxycholate and didodecyldimethylammonium bromide (NaGDC-DDAB). Last, we used our CPT-LFER model to carry out a 1000 data point simulation of the properties of the NaGDC-DDAB system under different conditions not studied experimentally.