We study the thermodynamic and structural properties of a five-site tetrahedral molecular model by means of different Monte Carlo simulation techniques, and the reference interaction site model (RISM) theory of molecular fluids. Simulations and theory signal the onset, at sufficiently low temperatures, of two different tetrahedral molecular arrangements, with a more open topology progressively giving place to a fully bonded one, as the temperature decreases. The RISM theory reproduces the splitting of the static structure factor at low temperatures, a feature intimately related to the onset of the tetrahedral ordering. Less accurate predictions are obtained for the liquid-vapor coexistence and the short-range correlations. (C) 2011 American Institute of Physics. [doi:10.1063/1.3582904]
Simulation and theory of a model for tetrahedral colloidal particles / G., Munao; D., Costa; Sciortino, Francesco; C., Caccamo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 134:19(2011), p. 194502. [10.1063/1.3582904]
Simulation and theory of a model for tetrahedral colloidal particles
SCIORTINO, Francesco;
2011
Abstract
We study the thermodynamic and structural properties of a five-site tetrahedral molecular model by means of different Monte Carlo simulation techniques, and the reference interaction site model (RISM) theory of molecular fluids. Simulations and theory signal the onset, at sufficiently low temperatures, of two different tetrahedral molecular arrangements, with a more open topology progressively giving place to a fully bonded one, as the temperature decreases. The RISM theory reproduces the splitting of the static structure factor at low temperatures, a feature intimately related to the onset of the tetrahedral ordering. Less accurate predictions are obtained for the liquid-vapor coexistence and the short-range correlations. (C) 2011 American Institute of Physics. [doi:10.1063/1.3582904]I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
