On the Solvation Properties of Menthol-Thymol Mixtures. A Molecular Dynamics Investigation.

Using classical molecular dynamics, we have investigated the solvation of catechol, resorcinol, hydroquinone and 1,4-benzoquinone at infinite dilution, in a series of menthol - thymol mixtures in which the molar fraction of thymol (x) has been increased by steps of 0.1, from 0 (pure menthol) to 1 (pure thymol). The evolution of the solvation shell around the solutes reveals that when x is increased, the average number of hydrogen bonds (HB) where the solute acts as HB acceptor (HBA) and the solvent as HB donor (HBD) increases, while the amount of HB, in which the solute acts as HBD and the solvent as HBA, decreases.

Effect of Three-Dimensional-Printed Thermoplastics Used in Sensor Housings on Common Atmospheric Trace Gasses.

Low-cost air quality sensors (LCSs) are becoming more ubiquitous as individuals and communities seek to reduce their exposure to poor air quality. Compact, efficient, and aesthetically designed sensor housings that do not interfere with the target air quality measurements are a necessary component of a low-cost sensing system. The selection of appropriate housing material can be an important factor in air quality applications employing LCSs.

A plausible link between the time-on-task effect and the sequential task effect.

Mental fatigue can be studied by using either the time-on-task protocol or the sequential task protocol. In the time-on-task protocol, participants perform a long and effortful task and a decrease in performance in this task is generally observed over time. In the sequential task protocol, a first effortful or control task is followed by a second effortful task.

Liquid-Liquid Extraction of the Eu(III) Cation by BTP Ligands into Ionic Liquids: Interfacial Features and Extraction Mechanisms Investigated by MD Simulations.

What happens at the ionic-liquid (IL)/water interface when the Eu cation is complexed and extracted by bis(dimethyltriazinyl) pyridine "BTP" ligands has been investigated by molecular dynamics and potential of mean force simulations on the interface crossing by key species: neutral BTP, its protonated BTPH form, Eu, and the Eu(BTP) complex. At both the [BMI][TfN]/water and [OMI][TfN]/water interfaces, neither BTP nor Eu(BTP) are found to adsorb. The distribution of Eu(BTP) and Eu(BTP) precursors of Eu(BTP), and of their nitrate adducts, implies the occurrence of a stepwise complexation process in the interfacial domain, however.