Using molecular simulations the interaction between a noncharged nanoparticle and an ideal liquid-liquid interface is studied. The free energy profile as function of nanoparticle-interface separation is determined using ...

Eighty-five solid samples consisting of illegal narcotics diluted with several different materials were analyzed by near-infrared (785 nm excitation) Raman spectroscopy. Principal Component Analysis (PCA) was employed to ...

The automated identification and quantification of illicit materials using Raman spectroscopy is of significant importance for law enforcement agencies. This paper explores the use of Machine Learning (ML) methods in ...

Seeing I to I: The reaction of a weakly coordinating carboranyl phosphane ligand with I2 leads to the formation of an adduct containing the bridging P⋅⋅⋅I[BOND]I⋅⋅⋅P assembly in the solid state (see picture; I purple, P ...

An atom efficient and environmentally friendly route has been developed to obtain a new range of reagents in metallacarborane chemistry having monobranched polyethoxylated cobaltabisdicarbollide synthons.

Accurate, non-contact pH sensing is of particular importance in the biological and clinical sciences. Fluorescence lifetime based pH sensing is potentially more useful than intensity based methods because of the reduced ...

We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present ...

The effect of surface roughness on the structure of liquid crystalline fluids near solid substrates is studied by Monte Carlo simulations. The liquid crystal is modeled as a fluid of soft ellipsoidal molecules and the ...

Using classical density functional theory, the structure of a molecular fluid around a cylindrical nanoparticle near a solid substrate is studied. The solvent-mediated force between the nanoparticle and the substrate is ...

Hydrocarbon-bearing fluid inclusions (HCFI) are microscopic cavities within rocks that are filled with petroleum oil, the composition of which may not have changed since the trapping event. Thus, the composition of that ...