@article {2399,
	title = {Orientational order of near D-3h solutes in nematic liquid crystals},
	journal = {Journal of Chemical Physics},
	volume = {130},
	number = {15},
	year = {2009},
	note = {ISI Document Delivery No.: 437KLTimes Cited: 2Cited Reference Count: 49Danilovic, Zorana Burnell, E. Elliott},
	month = {Apr},
	pages = {11},
	type = {Article},
	abstract = {Solutes that are similar in size, have a shape that is close to D-3h symmetry but contain dissimilar substituent groups (methyl versus chloro, contributing different electrostatic interactions to the anisotropic intermolecular potential), are used to delineate the short- and long-range anisotropic intermolecular interactions that lead to solute orientational order in nematic liquid crystals. The short-range interactions should be similar for all solutes and for D-3h symmetry should yield a single independent order parameter, whereas the long-range interactions are expected to differ with solute. Short-range size and shape mechanisms account for solute orientational order measured in magic mixtures (e.g., 55 wt \% ZLI-1132/N-p-ethoxybenzylidene-p({\textquoteright})-n-butylaniline), whereas additional mechanisms are required in other nematic liquid-crystal solvents. The results obtained for long-range interactions cannot be rationalized in detail using simple mean-field models that incorporate solute dipoles, quadrupoles, or polarizabilities. The results suggest that details of the solute electrostatics may need to be incorporated into the description of the anisotropic intermolecular potential.},
	keywords = {AB-INITIO, ELECTRIC-FIELD GRADIENT, electrostatic, interactions, liquid crystals, LIQUID MIXTURES, liquid structure, MEAN TORQUE, molecular orientation, MOLECULAR-HYDROGEN, MONTE-CARLO SIMULATIONS, nematic, NMR, polarisability, POTENTIALS, SHAPE, SOLVENTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000265486300032},
	author = {Danilovic, Z. and Burnell, E. E.}
}
@article {2620,
	title = {Structural and dynamical properties of ionic liquids: The influence of charge location},
	journal = {Journal of Chemical Physics},
	volume = {130},
	number = {10},
	year = {2009},
	note = {ISI Document Delivery No.: 420IFTimes Cited: 8Cited Reference Count: 31Spohr, H. V. Patey, G. N.},
	month = {Mar},
	pages = {11},
	type = {Article},
	abstract = {The properties of ionic liquids depend on the chemical structure of the constituent ions. An important difference between molten inorganic salts and room temperature ionic liquids (RTILs) is that in RTILs the charge is frequently not located at the center of mass. This paper describes a molecular dynamics investigation of the influence of charge location on the structure and transport properties of ionic liquids. The model considered consists of univalent spherical ions with the cation charge moved away from its center of mass. It is shown that the charge location has an important influence on the liquid properties. As the charge is moved off center, the electrical conductivity initially increases, and the shear viscosity decreases. However, when the charge exceeds a certain displacement, this behavior is reversed. With further charge displacement, the conductivity decreases sharply and the viscosity increases rapidly. This behavior reversal can be traced to the formation of directional ion pairs that are present in sufficient numbers, and have lifetimes sufficiently long to strongly influence the liquid properties. We suggest that the influence of directional ion pairing can explain what appear to be anomalously low conductivities and high viscosities observed for some RTILs. The rotational and reorientational motions of the cations are examined, and shown to be strongly influenced by ion-pair formation when the charge is far off center. The temperature dependence of the transport properties is considered for selected systems, and deviations from Arrhenius behavior are found to be most important for the conductivity. Based on our results, this possibly indicates that directional ion pairs create an additional "barrier" to charge transport in some ionic liquids.},
	keywords = {ANION, DIFFUSION, electrical conductivity, HYDROGEN-BONDS, liquid metals, liquid structure, liquid theory, molecular dynamics method, MOLECULAR-DYNAMICS, PHYSICOCHEMICAL PROPERTIES, pressure, TEMPERATURE, TRANSPORT-PROPERTIES, VISCOSITIES, VISCOSITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000264281800024},
	author = {Spohr, H. V. and Patey, G. N.}
}
