@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 = {://000265486300032},
author = {Danilovic, Z. and Burnell, E. E.}
}
@article {2615,
title = {Orientational order of near D-3h solutes in nematic liquid crystals. II. Description via Gay-Berne model with embedded quadrupoles},
journal = {Journal of Chemical Physics},
volume = {130},
number = {15},
year = {2009},
note = {ISI Document Delivery No.: 437KLTimes Cited: 3Cited Reference Count: 19Sokolovskii, R. O. Burnell, E. Elliott},
month = {Apr},
pages = {6},
type = {Article},
abstract = {We perform Monte Carlo simulations of a mixture of soft ellipsoids with embedded quadrupoles as a model of various chloro- and methyl-substituted benzenes dissolved in nematic liquid crystals. We find that oblate Gay-Berne ellipsoids with multiple embedded quadrupoles qualitatively reproduce the trend in the order parameter asymmetry experimentally observed in NMR spectra. The trend is opposite to what is expected on the basis of the interaction of the solute{\textquoteright}s quadrupole with the solvent{\textquoteright}s average electric field gradient "felt" by dissolved dihydrogen molecules. We identify the specific minimum of the solute-solvent interaction energy landscape that may produce the unexpected sign of the order parameter asymmetry that is seen in the experiment and the simulation.},
keywords = {COMPOUNDS, deuterium, dissolving, ELECTRIC-DIPOLE INTERACTIONS, LIQUID MIXTURES, liquid theory, METHODS, Monte Carlo, MONTE-CARLO SIMULATIONS, nematic liquid crystals, nuclear magnetic resonance, ORGANIC, POTENTIALS, SHAPE, SOLVENTS},
isbn = {0021-9606},
url = {://000265486300033},
author = {Sokolovskii, R. O. and Burnell, E. E.}
}
@article {2302,
title = {Experimental determination of the third derivative of G. I. Enthalpic interaction},
journal = {Journal of Chemical Physics},
volume = {129},
number = {21},
year = {2008},
note = {ISI Document Delivery No.: 379XWTimes Cited: 2Cited Reference Count: 19Westh, Peter Inaba, Akira Koga, Yoshikata},
month = {Dec},
pages = {4},
type = {Article},
abstract = {The solute (i)-solute interaction in terms of enthalpy, H-i-i(E)=N(partial derivative H-2(E)/partial derivative n(i)(2))=(1-x(i))(partial derivative H-2(E)/partial derivative n(i)partial derivative x(i)), the third derivative of G, was experimentally determined using a Thermal Activity Monitor isothermal titration calorimeter for aqueous solutions of 2-butoxyethanol (BE) and 1-propanol (1P). This was done using both calorimetric reference and sample vessels actively. We simultaneously titrate small and exactly equal amounts of solute i (=BE or 1P) into both cells which contain the binary mixtures at an average mole fraction, x(i), which differs by a small amount Delta x(i). The appropriate amount of titrant delta n(i) was chosen so that the quotient (delta H-E/delta n(i)) can be approximated as (partial derivative H-E/partial derivative n(i)), and so that the scatter of the results is reasonable. delta H-E is the thermal response from an individual cell on titration, and we measure directly the difference in the thermal response between the two cells, Delta(delta H-E). The resulting quotient, Delta(delta H-E)/delta n(i)/Delta x(i), can be approximated as (partial derivative H-2(E)/partial derivative n(i)partial derivative x(i)) and hence provides a direct experimental avenue for the enthalpy interaction function. We varied the value of Delta x(i) to seek its appropriate size. Since H-E contains the first derivative of G with respect to T, the result is the third derivative quantity. Thus we present here a third derivative quantity directly determined experimentally for the first time.},
keywords = {AQUEOUS-SOLUTIONS, calorimetry, DYNAMICS, enthalpy, fluctuations, H2O, HOFMEISTER SERIES, LIQUID MIXTURES, MOLECULAR-ORGANIZATION, organic compounds, SOLVATION, WATER},
isbn = {0021-9606},
url = {://000261430900001},
author = {Westh, P. and Inaba, A. and Koga,Yoshikata}
}
@article {1513,
title = {The interaction of patterned solutes in binary solvent mixtures},
journal = {Journal of Chemical Physics},
volume = {124},
number = {9},
year = {2006},
note = {ISI Document Delivery No.: 019IHTimes Cited: 1Cited Reference Count: 44},
month = {Mar},
pages = {11},
type = {Article},
abstract = {Mean solute-solute forces and solute-induced solvent structure are investigated for pairs of chemically patterned (patched) solutes in binary mixtures near demixing coexistence. The isotropic and anisotropic hypernetted-chain integral equation theories as well as a superposition approximation are solved and compared. The patched solutes consist of one end that favors the majority species in the mixture while the other end favors the minority species. A wide range of patch sizes is considered. The isotropic and anisotropic theories are found to be in good agreement for most orientations, including the most attractive and most repulsive configurations. However, some differences arise for asymmetrical orientations where unlike ends of the solute particles face each other. In contrast, superposition often gives a rather poor approximation to the mean force, even though the results obtained for the solvent densities agree qualitatively with the anisotropic theory. The mean force is sensitive to small differences in the densities particularly near demixing. For patched solutes the influence of demixinglike behavior is evident both in the orientational dependence and in the range of the mean force acting between solutes. (c) 2006 American Institute of Physics.},
keywords = {BRIDGE DIAGRAM SERIES, FLUID, HARD-SPHERES, HYDROPHOBIC SURFACES, LENNARD-JONES, LIQUID MIXTURES, MACROPARTICLES, PHASE-TRANSITION, RANGE, SPHERICALLY INHOMOGENEOUS FLUIDS, WATER},
isbn = {0021-9606},
url = {://000235828300034},
author = {Overduin, S. D. and Patey, G. N.}
}