@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.}
}
@article {2258,
	title = {Structural and dynamical properties of ionic liquids: The influence of ion size disparity},
	journal = {Journal of Chemical Physics},
	volume = {129},
	number = {6},
	year = {2008},
	note = {ISI Document Delivery No.: 338FDTimes Cited: 10Cited Reference Count: 28Spohr, H. V. Patey, G. N.},
	month = {Aug},
	pages = {8},
	type = {Article},
	abstract = {The influence of ion size disparity on structural and dynamical properties of ionic liquids is systematically investigated employing molecular dynamics simulations. Ion size ratios are varied over a realistic range (from 1:1 to 5:1) while holding other important molecular and system parameters fixed. In this way we isolate and identify effects that stem from size disparity alone. In strongly size disparate systems the larger species (cations in our model) tend to dominate the structure; the anion-anion distribution is largely determined by anion-cation correlations. The diffusion coefficients of both species increase, and the shear viscosity decreases with increasing size disparity. The influence of size disparity is strongest up to a size ratio of 3:1, then decreases, and by 5:1 both the diffusion coefficients and viscosity appear to be approaching limiting values. The conventional Stokes-Einstein expression for diffusion coefficients holds reasonably well for the cations but fails for the smaller anions as size disparity increases likely due to the neglect of strong anion-cation correlations. The electrical conductivity is not a simple monotonic function of size disparity; it first increases up to size ratios of 2:1, remains nearly constant until 3:1, then decreases such that the conductivities of the 1:1 and 5:1 systems are similar. This behavior is traced to the competing influences of ion diffusion (enhancing) and ion densities (reducing) on conductivities at constant packing fraction. The temperature dependence of the transport properties is examined for the 1:1 and 3:1 systems. In accord with experiment, the temperature dependence of all transport properties is well represented by the Vogel-Fulcher-Tammann equation. The dependence of the diffusion coefficients on the temperature/viscosity ratio is well described by the fractional Stokes-Einstein relation D proportional to(T/eta)(beta) with beta approximate to 0.8, consistent with the exponent observed for many molten inorganic salts.},
	keywords = {MOLECULAR-DYNAMICS, PHYSICOCHEMICAL PROPERTIES, pressure, SIMULATION, TRANSPORT-PROPERTIES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000258490600052},
	author = {Spohr, H. V. and Patey, G. N.}
}
@article {1026,
	title = {Tomato fruit cuticular waxes and their effects on transpiration barrier properties: functional characterization of a mutant deficient in a very-long-chain fatty acid beta-ketoacyl-CoA synthase},
	journal = {Journal of Experimental Botany},
	volume = {55},
	number = {401},
	year = {2004},
	note = {ISI Document Delivery No.: 829GETimes Cited: 49Cited Reference Count: 44},
	month = {Jun},
	pages = {1401-1410},
	type = {Article},
	abstract = {Cuticular waxes play a pivotal role in limiting transpirational water loss across the plant surface. The correlation between the chemical composition of the cuticular waxes and their function as a transpiration barrier is still unclear. In the present study, intact tomato fruits (Lycopersicon esculentum) are used, due to their astomatous surface, as a novel integrative approach to investigate this composition-function relationship: wax amounts and compositions of tomato were manipulated before measuring unbiased cuticular transpiration. First, successive mechanical and extractive wax-removal steps allowed the selective modification of epi- and intracuticular wax layers. The epicuticular film consisted exclusively of very-long-chain aliphatics, while the intracuticular compartment contained large quantities of pentacyclic triterpenoids as well. Second, applying reverse genetic techniques, a loss-of-function mutation with a transposon insertion in a very-long-chain fatty acid elongase beta-ketoacyl-CoA synthase was isolated and characterized. Mutant leaf and fruit waxes were deficient in n-alkanes and aldehydes with chain lengths beyond C-30, while shorter chains and branched hydrocarbons were not affected. The mutant fruit wax also showed a significant increase in intracuticular triterpenoids. Removal of the epicuticular wax layer, accounting for one-third of the total wax coverage on wild-type fruits, had only moderate effects on transpiration. By contrast, reduction of the intracuticular aliphatics in the mutant to approximately 50\% caused a 4-fold increase in permeability. Hence, the main portion of the transpiration barrier is located in the intracuticular wax layer, largely determined by the aliphatic constituents, but modified by the presence of triterpenoids, whereas epicuticular aliphatics play a minor role.},
	keywords = {ARABIDOPSIS-THALIANA, BARRIER, BICOLOR L MOENCH, CITRUS LEAF CUTICLES, CONDENSING ENZYME, CONDUCTANCE, cuticle, ECERIFERUM CER MUTANTS, EPICUTICULAR WAX, EPICUTICULAR WAXES, EPIDERMAL, intracuticular wax, PRUNUS-LAUROCERASUS L, tomato, transpiration, TRANSPORT-PROPERTIES, WATER PERMEABILITY},
	isbn = {0022-0957},
	url = {<Go to ISI>://000222034600015},
	author = {Vogg, G. and Fischer, S. and Leide, J. and Emmanuel, E. and Jetter, R. and Levy, A. A. and Riederer, M.}
}
@article {4885,
	title = {Prediction of the thermal conductivity of gases based on the Rainwater-Friend theory and a new corresponding states function},
	journal = {Physica a-Statistical Mechanics and Its Applications},
	volume = {275},
	number = {1-2},
	year = {2000},
	note = {ISI Document Delivery No.: 270GXTimes Cited: 14Cited Reference Count: 52},
	month = {Jan},
	pages = {48-69},
	type = {Article},
	abstract = {The Rainwater-Friend theory is used for the evaluation of the initial density dependence of the thermal conductivity of the noble gases using accurate realistic potentials. This theory, which was originally developed for spherically symmetric potentials, is adapted for the calculation of the initial density dependence of the translational contribution of the thermal conductivity of polyatomic gases. The internal state contribution is evaluated using a combination of Mason-Monchick theory and hard-sphere Enskog theory. At high density, beyond the range of the Rainwater-Friend theory, a deviation thermal conductivity function has been presented. With the help of this function, an easily usable corresponding-states function for the calculation of the thermal conductivity of supercritical gases has been developed, which is valid over a wide temperature range and for pressures up to 400 MPa. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {ARGON, CARBON-DIOXIDE, high-pressure thermal conductivity, INITIAL DENSITY-DEPENDENCE, NOBLE-GASES, PHYSICAL-PROPERTIES, POLYATOMIC GASES, POTENTIAL-ENERGY CURVE, Rainwater-Friend theory, second, TEMPERATURE, thermal conductivity, thermal conductivity virial coefficient, TRANSPORT-PROPERTIES, ZERO DENSITY},
	isbn = {0378-4371},
	url = {<Go to ISI>://000084528200005},
	author = {Najafi, B. and Araghi, R. and Rainwater, J. C. and Alavi, S. and Snider, R. F.}
}
@article {4364,
	title = {Improved initial density dependence of the viscosity and a corresponding states function for high pressures},
	journal = {Physica a-Statistical Mechanics and Its Applications},
	volume = {260},
	number = {1-2},
	year = {1998},
	note = {ISI Document Delivery No.: 135WLTimes Cited: 24Cited Reference Count: 50},
	month = {Nov},
	pages = {31-48},
	type = {Article},
	abstract = {The initial density correction to gaseous viscosity using accurate realistic potentials of the noble gases is evaluated using the Rainwater-Friend theory. It is shown that this theory works satisfactorily for densities up to about 2 mol dm(-3). Due to the superimposability of the noble gas potential functions, a universal function of the reduced second viscosity virial coefficient is obtained over the entire reduced temperature range. At densities beyond the range of the theory, a variant of the excess viscosity is developed, by which the viscosity of the different gases can be easily calculated above the critical temperature for pressures up to 900 MPa. The accuracy of this method is within the experimental uncertainties. (C) 1998 Elsevier Science B.V. All rights reserved.},
	keywords = {11 POLYATOMIC GASES, ARGON, COEFFICIENT, COEFFICIENTS, EQUILIBRIUM, high-pressure excess viscosity, NOBLE-GASES, ORGANIC VAPORS, PHYSICAL-PROPERTIES, Rainwater-Friend theory, second viscosity virial, TEMPERATURE, THERMAL-CONDUCTIVITY, TRANSPORT-PROPERTIES, VISCOSITY},
	isbn = {0378-4371},
	url = {<Go to ISI>://000076825600004},
	author = {Najafi, B. and Ghayeb, Y. and Rainwater, J. C. and Alavi, S. and Snider, R. F.}
}
@article {2908,
	title = {THE EQUILIBRIUM PAIR DISTRIBUTION FUNCTION OF A GAS - ASPECTS ASSOCIATED WITH THE PRESENCE OF BOUND-STATES},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {11},
	year = {1993},
	note = {ISI Document Delivery No.: MJ902Times Cited: 1Cited Reference Count: 36},
	month = {Dec},
	pages = {9111-9121},
	type = {Article},
	abstract = {At thermal equilibrium the momentum distribution of atoms in a gas is usually assumed to be Maxwellian, whether classically or quantally. However, if an atom is bound in a diatomic molecule, the atom{\textquoteright}s momentum distribution is non-Maxwellian. This paper explores the consequent singlet and pair particle distribution functions in a gas having both unbound atoms and bound pairs of atoms. Comment is made on the range of behavior associated with whether the chemical equilibrium constant for diatom formation is small or large. Calculations of distribution functions and their moments for atoms which are members of dimers are presented for some specific model potentials.},
	keywords = {2ND, DIMER, formation, INITIAL DENSITY DEPENDENCE, KINETIC-THEORY, PHASE-SPACE SUBDIVISION, POTENTIALS, TEMPERATURE, THERMAL-CONDUCTIVITY, TRANSPORT-PROPERTIES, VIRIAL-COEFFICIENT, VISCOSITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993MJ90200074},
	author = {Rainwater, J. C. and Snider, R. F.}
}
