Factors Contributing to the Glass-Forming Ability of a Simulated Molecular Liquid
The time scales of crystallization of two model liquids, an atomic liquid and a molecular liquid of bent trimers originally introduced as a model of the glass the former o-terphenyl, are determined using molecular dynamics simulations. The molecular liquid is found to have a minimum crystallization time, on supercooling, that is 104 times larger than that of the atomic liquid. We present evidence that this enhanced glass-forming ability is due, in equal parts, to the slower dynamics and the larger crystal–liquid interfacial free energy in the molecular liquid.
This article is cited by 10 publications.
- J. Gerges and F. Affouard . Predictive Calculation of the Crystallization Tendency of Model Pharmaceuticals in the Supercooled State from Molecular Dynamics Simulations. The Journal of Physical Chemistry B 2015, 119
, 10768-10783. https://doi.org/10.1021/acs.jpcb.5b05557
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, 1086-1095. https://doi.org/10.1016/j.xphs.2019.10.054
- Elvin D. Salcedo, Hong T. Nguyen, Robert S. Hoy. Factors influencing thermal solidification of bent-core trimers. The Journal of Chemical Physics 2019, 151
- Ulf R. Pedersen. Statistics of small length scale density fluctuations in supercooled viscous liquids. The Journal of Chemical Physics 2019, 150
- Austin D. Griffith, Robert S. Hoy. Densest versus jammed packings of two-dimensional bent-core trimers. Physical Review E 2018, 98
- Filippo Sarri, Duccio Tatini, Damiano Tanini, Matteo Simonelli, Moira Ambrosi, Barry W. Ninham, Antonella Capperucci, Luigi Dei, Pierandrea Lo Nostro. Specific ion effects in non-aqueous solvents: The case of glycerol carbonate. Journal of Molecular Liquids 2018, 266 , 711-717. https://doi.org/10.1016/j.molliq.2018.06.120
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- Ulf R. Pedersen. Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation. The Journal of Chemical Physics 2013, 139
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