Now showing items 1-10 of 32
Interaction of nanoparticles with ideal liquid-liquid interfaces
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 ...
Classification of narcotics in solid mixtures using principal component analysis and Raman spectroscopy
(ASTM International, 2002-03-01)
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 ...
A convenient synthetic route to useful monobranched polyethoxylated halogen terminated [3,3 -Co(1,2-C2B9H11)2]- synthons
(Royal Society of Chemistry, 2009-11-15)
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.
A discrete P⋅⋅⋅I I⋅⋅⋅P assembly: the large influence of weak interactions on the 31P NMR Spectra of Phosphane–Diiodine Complexes
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 ...
Surface enhanced Raman scattering for narcotic detection and applications to chemical biology
Raman spectroscopy is rapidly finding favour for applications in the life science because of the ease with which it can be used to extract significant data from tissue and cells. However, the Raman effect is an inherently ...
Liquid-crystal-mediated force between a cylindrical nanoparticle and substrate
(American Physical Society, 2007-10-25)
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 ...
Towards the synthesis of high boron content polyanionic multicluster macromolecules
(American Chemical Society, 2009-07-31)
Reported are further consequences of the dioxane ring-opening in [3,3’-Co(8-(CH2CH2O)2-1,2-C2B9H10)(1’,2’-C2B9H11)]  with twelve-vertex carborane mono- and dianions. The removal of one BH vertex from the 1,2-carborane ...
Prediction of pK(a) values of nido-carboranes by density functional theory methods
(American Chemical Society, 2006-08-25)
A great parallel exists between metal complexes of cyclopentadienyl and arene ligands on one side and metal complexes of the nido derivatives of the icosahedral o-carborane clusters. With few exceptions, the metal complexation ...
Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid
(American Physical Society, 2006-06-28)
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 ...
Molecular structure and phase behaviour of hairy-rod polymers
(Royal Society of Chemistry, 2009)
Using dissipative particle dynamics simulations the relationship between molecular architecture and phase behaviour in model hairy-rod polymers is studied. In agreement with experimental and theoretical studies the phase ...