@article{schroeder07a,
        title = {Simulation studies of ionic liquids: orientational correlations and
	static dielectric properties.},
        author = {C. Schr{\"o}der and T. Rudas and O. Steinhauser},
        journal = {J. Chem. Phys.},
        month = {Dec},
        number = 24,
        pages = 244506,
        volume = 125,
        year = 2006,
        url = {http://dx.doi.org/10.1063/1.2404674},
        timestamp = {2007.05.09},
	pmid = {17199354},
	pdf = {._schroeder07a.pdf},
	owner = {otten},
	doi = {10.1063/1.2404674},
	abstract = {The ionic liquids BMIM+I-, BMIM+BF4-, and BMIM+PF6- were simulated
	by means of the molecular dynamics method over a time period of more
	than 100 ns. Besides the common structural analysis, e.g., radial
	distribution functions and three dimensional occupancy plots, a more
	sophisticated orientational analysis was performed. The angular correlation
	functions g(00)110(r) and g(00)101(r) are the first distance dependent
	coefficients of the pairwise orientational distribution function
	g(rij,Omega1,Omega2,Omega12). These functions help to interpret the
	three dimensional plot and reveal interesting insights into the local
	structure of the analyzed ionic liquids. Furthermore, the collective
	network of ionic liquids can be characterized by the Kirkwood factor
	Gkappa(r) [J. Chem. Phys. 7, 911 (1939)]. The short-range behavior
	(r<10 A) of this factor may be suitable to predict the water miscibility
	of the ionic liquid. The long-range limit of Gkinfinity is below
	1 which demonstrates the strongly coupled nature of the ionic liquid
	networks. In addition, this factor relates the orientational structure
	and the dielectric properties of the ionic liquids. The static dielectric
	constant epsilon(omega=0) for the simulated system is 8.9-9.5. Since
	in ionic liquids the very same molecule contributes to the total
	dipole moment as well as carries a net charge, a small, but significant
	contribution of the cross term between the total dipole moment and
	the electric current to epsilon(omega=0) is observed.},
	biburl = {http://www.bibsonomy.org/bibtex/2625dfdc5645067ee3766255ec94e9087/kaigrass},
	keywords = {Ionic Chemical; Molecular; Capacitance; Computer Structure-Activity Simulation; Electric Models, Statistics; Conformation; Relationship Electrostatics; Liquids; Molecular}
}

@article{cottet00a,
        title = {From small charged molecules to oligomers: a semiempirical approach
	to the modeling of actual mobility in free solution.},
        author = {H. Cottet and P. Gareil},
        journal = {Electrophoresis},
        month = {May},
        number = 8,
        pages = {1493--1504},
        volume = 21,
        year = 2000,
        url = {http://dx.doi.org/3.0.CO;2-E},
        timestamp = {2007.06.11},
	pii = {3.0.CO;2-E},
	pmid = {10832879},
	pdf = {Cottet/cottet00a.pdf},
	owner = {grass},
	doi = {3.0.CO;2-E},
	abstract = {According to Stokes' treatment, the ionic mobility of particles, which
	are small with respect to Debye length, is usually considered to
	be proportional to the nominal charge and inversely proportional
	to the hydrodynamic radius. Experimentally, it is well known, however,
	that the ionic mobility of a small multicharged molecule does not
	depend linearly on its nominal charge in a wide range. This behavior
	can be accounted for by a condensation of the charge or a modification
	of the friction coefficient with the charge. This paper presents
	a semiempirical modeling of the actual mobility based on the assumption
	of additivity of frictional contributions pertaining to the uncharged
	molecular backbone and to each charged or uncharged moiety. Condensation
	of the charge was not considered. The model first appeared to be
	suitable for multicharged analytes having a characteristic dimension
	smaller than the Debye length, such as benzene polycarboxylic acids
	and polysulfated disaccharides. This approach was then adapted to
	account for the actual mobilities of singly and evenly charged oligomers
	(N-mers) having a dimension smaller than or similar to the Debye
	length. Rather good experimental agreement was obtained for polyalanines
	and polyglycines (N < or = 6), fatty acid homologs, fully sulfonated
	polystyrene oligomers (N < or = 13), and polycytidines (N < or =
	10). Especially the influence of the polymerization degree on the
	mobility of oligomers having identical charge densities was clarified.
	It is also shown that the electrophoretic contribution to the overall
	friction coefficient increases linearly with the nominal charge but
	hardly depends on the chemical nature of the charged moieties. This
	model should be of interest to evaluate the role of various physicochemical
	phenomena (hydrodynamic and electrophoretic frictions, hydrodynamic
	coupling, charge condensation) involved in the migration of charged
	oligomers.},
	biburl = {http://www.bibsonomy.org/bibtex/29a914c3e056207e3ad47087c9689e27c/kaigrass},
	keywords = {Chondroitin Molecular; Polystyrenes; Fatty Peptides; Acids; Models, Benzene; Electrophoresis, Sulfates; Solutions Polymers; Capillary;}
}