"Influence of the shape and energy anisotropies on the phase diagram of discotic molecules""
Authors
Caprion, D.
Bellier-Castella, L.
Ryckaert, J.-P.
Discipline
Earth and related Environmental sciences
Subject
Monte Carlo
gay-Berne
Audience
General Public
Scientific
Date
2003Publisher
IRM
KMI
RMI
Metadata
Show full item recordDescription
We present Monte Carlo simulations of discotic molecules using the Gay-Berne potential with shape (κ) and energy (κ′) anisotropies. Following the previous work of Bates and Luckhurst [J. Chem. Phys. 104, 6696 (1996)] at κ=0.345, κ′=0.2 when we determine the sequence of different phases at the same reduced pressure P*=50, we find an additional phase at low temperatures corresponding to an orthorhombic crystalline phase and we characterize it. Keeping the shape anisotropy fixed at κ=0.2, we determine the evolution of the phase diagram with varying energy anisotropy. At high κ′, low anisotropy, the system is not able to build columns while at low κ′, the system exhibits both orthorhombic crystal as well as hexagonal liquid crystal phases over a wide range of pressures and temperatures. The domain of stability of the nematic phase is found to systematically shift towards higher pressures as κ′ decreases.
Citation
Caprion, D.; Bellier-Castella, L.; Ryckaert, J.-P. (2003). "Influence of the shape and energy anisotropies on the phase diagram of discotic molecules"". , Issue Phys. Rev. E 67, 041703, IRM,Identifiers
Type
Article
Peer-Review
Not pertinent
Language
eng