Prediction of sorption of aromatic and aliphatic organic compounds by carbon nanotubes using poly-parameter linear free-energy relationships

Interactions between aromatic hydrocarbons and functionalized C60 fullerenes – insights from experimental data and molecular modelling

“…23 Eqn (2) indicates that sorption by CNTs is stronger than sorption by C 60 , which is also suggested when comparing our experimental data with data obtained for CNTs. 5,14 Stronger sorption by CNTs than by C 60 is attributed to their larger surface area, micropore and mesopore volumes. 1 Further, the C 60 cage-like structure consists of twelve 5-carbon rings, which may reduce the extent of charge delocalization compared to CNTs and results in a chemical behavior between an aromatic and aliphatic conjugated carbon chain.…”

The molecular interactions of organic compounds with tire crumb materials differ substantially from those with other microplastics

“…21 Sorbate concentrations in the headspace were determined using GC/MS (Agilent 7890A gas chromatography coupled with 5975C mass spectrometry) using in-tube microextraction. 22,23 Quantication was achieved by external calibration, using calibration standards prepared one day prior to the analysis. An HP-5ms column (25 m  250 mm  0.25 mm, J & W Scientic) was used.…”

Exploring the role of quantum‐mechanical descriptors in the concentration‐dependent adsorption of aromatic organic compounds by multiwalled carbon nanotubes

“…During the current decade, the quantitative prediction of physicochemical properties of carbon nanotubes (CNTs) has become an active area of research . CNTs belong to a family of carbon nanomaterials which structurally consist of single or multiple layers of two‐dimensional graphite sheets rolled on to a tubular form .…”

“…The latter aspect has rarely been looked at by investigations predicting the adsorption by CNTs using quantitative models. The models available are mainly the poly‐parameter linear‐solvation‐energy relationships (pp‐LSERs) . The existing pp‐LSERs, following the work of Abraham, for the prediction of adsorption coefficient ( K d ) of an i th adsorbate compound by CNTs, have a general form, for example in aqueous (aq) phase, as: …”