Print Email Facebook Twitter Isotropic-nematic phase equilibria of hard-sphere chain fluids—Pure components and binary mixtures Title Isotropic-nematic phase equilibria of hard-sphere chain fluids—Pure components and binary mixtures Author Oyarzun, B. Van Westen, T. Vlugt, T.J.H. Faculty Mechanical, Maritime and Materials Engineering Department Process and Energy Date 2015-02-11 Abstract The isotropic-nematic phase equilibria of linear hard-sphere chains and binary mixtures of them are obtained from Monte Carlo simulations. In addition, the infinite dilution solubility of hard spheres in the coexisting isotropic and nematic phases is determined. Phase equilibria calculations are performed in an expanded formulation of the Gibbs ensemble. This method allows us to carry out an extensive simulation study on the phase equilibria of pure linear chains with a length of 7 to 20 beads (7-mer to 20-mer), and binary mixtures of an 8-mer with a 14-, a 16-, and a 19-mer. The effect of molecular flexibility on the isotropic-nematic phase equilibria is assessed on the 8-mer+19-mer mixture by allowing one and two fully flexible beads at the end of the longest molecule. Results for binary mixtures are compared with the theoretical predictions of van Westen et al. [J. Chem. Phys. 140, 034504 (2014)]. Excellent agreement between theory and simulations is observed. The infinite dilution solubility of hard spheres in the hard-sphere fluids is obtained by the Widom test-particle insertion method. As in our previous work, on pure linear hard-sphere chains [B. Oyarzún, T. van Westen, and T. J. H. Vlugt, J. Chem. Phys. 138, 204905 (2013)], a linear relationship between relative infinite dilution solubility (relative to that of hard spheres in a hard-sphere fluid) and packing fraction is found. It is observed that binary mixtures greatly increase the solubility difference between coexisting isotropic and nematic phases compared to pure components. Subject solubilitynematic liquid crystalsentropyanisotropyelectron densities of states To reference this document use: http://resolver.tudelft.nl/uuid:30a4e70f-a41e-4da9-ab7a-0a271bc0ea4e Publisher American Institute of Physics ISSN 0021-9606 Source https://doi.org/10.1063/1.4907639 Source Journal of Chemical Physics, 142 (6), 2015 Part of collection Institutional Repository Document type journal article Rights ©2015 AIP Publishing Files PDF Vlugt_2015.pdf 385.31 KB Close viewer /islandora/object/uuid:30a4e70f-a41e-4da9-ab7a-0a271bc0ea4e/datastream/OBJ/view