Can multi-biaxial mesogenic mixtures favour biaxial nematics? A computer simulation study

Literature Information

Publication Date 2016-12-15
DOI 10.1039/C6CP05117K
Impact Factor 3.676
Authors

Lara Querciagrossa, Matteo Ricci, Roberto Berardi, Claudio Zannoni


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Abstract

Extending the range of existence of biaxial nematic phases is key to their use in applications. Here, we have investigated using extensive molecular dynamics (MD) simulations of a coarse-grained model the possible advantages of using mesogenic mixtures. We have studied the phase organisation of five thermotropic mixtures of biaxial Gay–Berne (GB) ellipsoidal particles having the same volume, but different shapes and interactions, with aspect ratios ranging from rod-like to disc-like and, choosing fractional compositions so as to model a Gaussian dispersity of shapes. The parameterisation is based on a previous GB model with biaxialities of opposite sign for steric and attractive interactions which was shown to exhibit a stable biaxial nematic phase. We found that mixing different biaxial GB particles has an overall stabilising effect on the biaxial nematic phase with respect to temperature, layering and, to some extent also demixing. The mixtures show a decrease of ordering transition temperatures, a widening of nematic temperature ranges, and the formation of smectic phases at lower temperatures.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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