@article {1116,
	title = {Synthesis, structure, and computational studies of soluble conjugated multidentate macrocycles},
	journal = {J. Org. Chem.},
	volume = {70},
	number = {20},
	year = {2005},
	note = {ISI Document Delivery No.: 968MOTimes Cited: 47Cited Reference Count: 67},
	month = {Sep},
	pages = {7936-7946},
	type = {Article},
	abstract = {<p>Conjugated, shape-persistent macrocycles based on [3 + 3] Schiff-base condensation are of interest for supramolecular materials. In an effort to develop new discotic liquid crystals based on these compounds, a series of macrocycles with peripheral alkoxy groups of varying length have been prepared. The synthesis and mechanism of formation have been probed by isolation of oligomeric intermediates. A single-crystal X-ray diffraction study of one macrocycle revealed a nonplanar, strongly hydrogen-bonded structure. To our surprise, even with very long substituents, the macrocycles were not liquid crystalline. This has been rationalized by ab initio calculations that indicate the macrocycles are undergoing rotation of the dibydroxydiiminobenzene rings that may not allow a stable discotic liquid crystalline phase. These results provide new insight into the formation and properties of these large macrocycles and may provide guidance to developing stable liquid crystalline materials in the future.</p>},
	keywords = {CHEMISTRY, CRYSTAL-STRUCTURE, cyclodextrin, LIGANDS, LIQUID-CRYSTAL, METAL-COMPLEXES, porphyrins, RECEPTORS, SCHIFF-BASE MACROCYCLES, SHAPE-PERSISTENT MACROCYCLES, supramolecular},
	isbn = {0022-3263},
	url = {<Go to ISI>://000232166800015},
	author = {Gallant, A. J. and J. K.-H. Hui and Zahariev, F. E. and Y. A. Wang* and M. J. MacLachlan*}
}
@article {447,
	title = {Nonequilibrium molecular dynamics simulations of a simple dipolar fluid under shear flow},
	journal = {Journal of Chemical Physics},
	volume = {117},
	number = {6},
	year = {2002},
	note = {ISI Document Delivery No.: 577BXTimes Cited: 12Cited Reference Count: 71},
	month = {Aug},
	pages = {2747-2761},
	type = {Article},
	abstract = {Nonequilibrium molecular dynamics (NEMD) simulations are used to investigate the behavior of a fluid of dipolar Lennard-Jones (LJ) particles under planar Couette flow. Such systems can be viewed as simple models for magnetic ferrofluids. Various issues that arise in such simulations are discussed. These include the importance of the long-range dipolar forces, the influence of different thermostats, and the induction of orientational order. The shear viscosity is found to be somewhat sensitive to the treatment of the dipolar interactions with spherical truncation giving lower values than Ewald sums. The system considered is characterized by a moderate dipole moment, and strong orientational order does not develop at low shear rates. However, the direction of the weak polarization correlates with the shear-induced distortion of the fluid structure. At very high shear rates the fluid behavior depends on the thermostat applied. While the results are not strongly sensitive to details of the rotational thermostat, this is not the case for translational motion. A translationally biased thermostat leads to a string phase, although string formation requires significantly higher shear rates for the dipolar fluid than for the corresponding LJ system. For the dipolar fluid, the string phase is accompanied by strong orientational ordering perpendicular to the flow for Ewald sums and with the flow for the spherically truncated case. In the Ewald systems the order was ferroelectric for conducting boundary conditions, and an antiferroelectric domain structure formed in the vacuum case. For the truncated potential individually polarized chains are randomly oriented with or against the flow. The string phase and the orientational ordering disappears when the translationally unbiased thermostat of Evans and co-workers is employed. Some NEMD simulations with oscillating shear were also performed. These yielded layer structures and again strong orientational order in the dipolar case. (C) 2002 American Institute of Physics.},
	keywords = {BOUNDARY-CONDITIONS, COMPUTER, HARD-SPHERE FLUID, INDUCED ORDER, LIQUID-CRYSTAL, MONTE-CARLO, NEMATIC PHASES, PAIR-CORRELATION-FUNCTION, STRUCTURAL-CHANGES, VISCOSITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000177042800034},
	author = {McWhirter, J. L. and Patey, G. N.}
}
@article {446,
	title = {Orientational ordering and disordering of a simple dipolar fluid under shear flow},
	journal = {Journal of Chemical Physics},
	volume = {117},
	number = {19},
	year = {2002},
	note = {ISI Document Delivery No.: 609YVTimes Cited: 4Cited Reference Count: 68},
	month = {Nov},
	pages = {9016-9027},
	type = {Article},
	abstract = {Nonequilibrium molecular dynamics simulations are performed for a simple dipolar fluid under planar Couette flow. Under this shear flow, the fluid{\textquoteright}s spatial structure becomes distorted, and the pair distribution function is anisotropic. At low shear rates, the dipoles respond to this distortion by orientationally ordering along an axis where the fluid structure is most compressed, giving a shear-induced ferroelectric fluid state. At high shear rates above a critical value, the orientational order decreases. We argue that this disordering can be attributed to the onset of large fluctuations in the director{\textquoteright}s orientation about the compression axis at the critical shear rate. We also observe the director can "hop" between "up" and "down" directions along the compression axis. These hops are fast and infrequent events. (C) 2002 American Institute of Physics.},
	keywords = {BOUNDARY-CONDITIONS, COMPUTER-SIMULATION, DENSITY-FUNCTIONAL THEORY, HARD-SPHERES, LIQUID-CRYSTAL, LIVING POLYMERS, MODEL, NONEQUILIBRIUM-MOLECULAR-DYNAMICS, PHASE-SEPARATION, POLAR CLUSTERS, SELF-DIFFUSION},
	isbn = {0021-9606},
	url = {<Go to ISI>://000178934700045},
	author = {McWhirter, J. L. and Patey, G. N.}
}
@article {3886,
	title = {Ferroelectric and dipolar glass phases of noncrystalline systems},
	journal = {Physical Review E},
	volume = {56},
	number = {1},
	year = {1997},
	note = {ISI Document Delivery No.: XM377Times Cited: 28Cited Reference Count: 43Part B},
	month = {Jul},
	pages = {562-570},
	type = {Article},
	abstract = {In a recent Letter [Phys. Rev. Lett. 75, 2360 (1995)] we briefly discussed the existence and nature of ferroelectric order in positionally disordered dipolar materials. Here we report further results and give a complete description of our work. Simulations of randomly frozen and dynamically disordered dipolar soft spheres are used to study ferroelectric ordering in noncrystalline systems. We also give a physical interpretation of the simulation results in terms of short- and long-range interactions. Cases where the dipole moment has one, two, and three components (Ising, XY, and XYZ models, respectively) are considered. It is found that the Ising model displays ferroelectric phases in frozen amorphous systems, while the XY and XYZ models form dipolar glass phases at low temperatures. In the dynamically disordered model the equations of motion are decoupled such that particle translation is completely independent of the dipolar forces. These systems spontaneously develop long-range ferroelectric order at nonzero temperature: despite the absence of any fined-tuned short-range spatial correlations favoring dipolar order. Furthermore, since this is a nonequilibrium model, we find that the paraelectric to ferroelectric transition depends on the particle mass. For the XY and XYZ models, the critical temperatures extrapolate to zero as the mass of the particle becomes infinite, whereas for the Ising model the critical temperature is almost independent of mass, and coincides with the ferroelectric transition found for the randomly frozen system at the same density. Thus in the infinite mass limit the results of the frozen amorphous systems are recovered.},
	keywords = {COMPUTER-SIMULATION, ELECTROSTATIC SYSTEMS, interactions, LIQUID-CRYSTAL, LONG-RANGE, ORIENTATIONAL GLASSES, PERIODIC BOUNDARY-CONDITIONS, RANDOM ANISOTROPY, RANDOM LEVY FLIGHTS, SPONTANEOUS MAGNETIC ORDER, VECTOR SPIN-GLASSES},
	isbn = {1063-651X},
	url = {<Go to ISI>://A1997XM37700005},
	author = {Ayton, G. and Gingras, M. J. P. and Patey, G. N.}
}
@article {3233,
	title = {A GENERALIZED GAUSSIAN OVERLAP MODEL FOR FLUIDS OF ANISOTROPIC PARTICLES},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {22},
	year = {1995},
	note = {ISI Document Delivery No.: RC468Times Cited: 18Cited Reference Count: 18},
	month = {Jun},
	pages = {9040-9047},
	type = {Article},
	keywords = {COMPUTER-SIMULATION, GAY-BERNE MODEL, LIQUID-CRYSTAL, PHASE-DIAGRAM, SYSTEM},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995RC46800036},
	author = {Ayton, G. and Patey, G. N.}
}
