The surface tension at the free surface of a nematic liquid crystal is computed using the Fowler-Kirkwood-Buff approximation to the interface, and a mean field approximation to the molecular pair distribution function. It is found for a Van der Waals interaction between molecules that : a) the molecules always prefer an orientation in the plane of the surface; b) there is a gap at the nematic-i...

76 Vegetated buff ers are a well-studied and widely used agricultural management practice for reducing nonpointsource pollution. A wealth of literature provides experimental data on their mitigation effi cacy. Th is paper aggregated many of these results and performed a meta-analysis to quantify the relationships between pollutant removal effi cacy and buff er width, buff er slope, soil type, a...

Aqueous solutions of 1,2-pentanediol, 1,5-pentanediol, 1,2-hexanediol and 1,6hexanediol have been studied by small-angle neutron scattering over a wide range of concentrations and temperatures. The structure of the solutions on the mesoscopic length scale, corresponding to the intermolecular distances, was analysed with the help of the Kirkwood–Buff formalism. 1,2-Hexanediol solutions exhibited...

A technology for optimization of potential parameters from condensed-phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local minimization scheme, comparing simulated and experimental data. In particular, we show that the Newton trust region...

Meloxicam is widely prescribed as an analgesic and anti-inflammatory drug in human therapeutics. Owing the very low aqueous solubility of meloxicam, this property has been studied dimethyl sulfoxide (DMSO)-aqueous solvent systems at several temperatures from 273.15 to 313.15 K expand database about drugs mixed solvents. The flask shake method followed by ultraviolet-visible (UV-vis) spectrophot...