We determine the bifurcation phase diagrams with isotropic (I), uniaxial (N(U)) and biaxial (N(B)) nematic phases for model bent-core mesogens using Onsager-type theory. The molecules comprise two or three Gay-Berne interacting ellipsoids of uniaxial and biaxial shape and a transverse central dipole. The Landau point is found to turn into an I-N(B) line for the three-center model with a large d...

The Gay-Berne (GB) potential has proved highly successful in the simulation of liquid crystal phases, although it is fairly demanding in terms of resources for simulations of large (e.g., N>10(5)) systems, as increasingly required in applications. Here, we introduce a soft-core GB model, which exhibits both liquid crystal phase behavior and rapid equilibration. We show that the Hamiltonian repl...

S. Testoni, DVM, PhD, Department of Veterinary Clinical Sciences, University of Padua, Via Dell’Università 16, 35020, Legnaro (Padua), Italy S. Mazzariol, DVM, L. Aresu, DVM, Department of Public Health, Comparative Pathology and Veterinary Hygiene, University of Padua, Via Dell’università 16, 35020, Legnaro (Padua), Italy C. Drögemüller, DVM, PhD, Institute of Genetics, Vetsuisse Faculty, Univ...

THE coronary vasculature is influenced by physical (arterial pressure, extravascular compression, hematocrit), neural, and chemical factors, and although there is considerable interplay among these various factors, the predominant one is chemical. Furthermore, the chemical factors of greatest importance are those that take origin from the cardiac parenchyma! tissue and serve as a link between m...

With a view to a better understanding of the influence of atomic quantum delocalization effects on the phase behavior of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005 model in conjunction with the rigid rotor propagator proposed by Muser and Berne [Phys. Rev. Lett. 77, 2638 (1996)]. The quantum contributions then being known, a...

The flexoelectric effect for pear-shaped molecules was studied within NPT Monte Carlo simulations. The asymmetric molecules were modelled by a heterogenic two-site pair potential consisting of rigidly connected Gay-Berne and Lennard-Jones particles, thus giving rise to a steric dipolar moment. The simulation data for order parameters and pair correlation functions were used within a density fun...