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The main focus of the present paper is on studying the nematic-smectic-A phase boundary of an ideally oriented Gay-Berne system. The phase diagram is determined by means of an isothermal-isobaric Monte Carlo simulation. The results are compared with predictions of the local density functional expanded up to second and third order in the one-particle distribution function. It is shown that generally the second-order expansion does not give satisfactory predictions for smectics. Going beyond the leading order yields good quantitative agreement at moderate densities. With increasing density the relative error of the local density functional calculations increases, but usually does not exceed 10% in densities. We conclude that the density functional approach could be competitive to time-consuming simulations in determining phase diagrams of spatially and orientationally ordered liquid crystalline structures. © 2005 The American Physical Society.

@ARTICLE{Jozefowicz2005, author={Józefowicz, W. and Cholewiak, G. and Longa, L.}, title={Nematic-smectic-A phase boundary of ideally oriented Gay-Berne system: Local density functional versus isothermal-isobaric Monte Carlo simulation}, journal={Physical Review E - Statistical, Nonlinear, and Soft Matter Physics}, year={2005}, volume={71}, number={3}, doi={10.1103/PhysRevE.71.032701}, art_number={032701}, url={https://www2.scopus.com/inward/record.uri?eid=2-s2.0-41349098985&doi=10.1103%2fPhysRevE.71.032701&partnerID=40&md5=ebddbe287444599ade21b56dc643d47b}, abstract={The main focus of the present paper is on studying the nematic-smectic-A phase boundary of an ideally oriented Gay-Berne system. The phase diagram is determined by means of an isothermal-isobaric Monte Carlo simulation. The results are compared with predictions of the local density functional expanded up to second and third order in the one-particle distribution function. It is shown that generally the second-order expansion does not give satisfactory predictions for smectics. Going beyond the leading order yields good quantitative agreement at moderate densities. With increasing density the relative error of the local density functional calculations increases, but usually does not exceed 10\% in densities. We conclude that the density functional approach could be competitive to time-consuming simulations in determining phase diagrams of spatially and orientationally ordered liquid crystalline structures. © 2005 The American Physical Society.}, keywords={Gay-Berne system; Isothermal-isobaric ensemble simulation; Lennard-Jones potential; Pair interactions, Anisotropy; Approximation theory; Computer simulation; Monte Carlo methods; Nematic liquid crystals; Phase diagrams; Probability density function; Smectic liquid crystals, Molecular dynamics}, correspondence_address1={Józefowicz, W.; Department of Statistical Physics, Marian Smoluchowski Inst. of Physics, Jagellonian University, Reymonta 4, Kraków, Poland}, document_type={Article}, source={Scopus}, }

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