A study of the condensed phases and solid-solid phase transition in toluene: a Monte Carlo investigation

Anil Kumar, A. V. ; Yashonath, S. ; Chaplot, S. L. (2000) A study of the condensed phases and solid-solid phase transition in toluene: a Monte Carlo investigation The Journal of Chemical Physics, 113 (18). 8070_1-8070_10. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v113/i18/p807...

Related URL: http://dx.doi.org/10.1063/1.1316006

Abstract

A Monte Carlo study of the orthorhombic(β), monoclinic(α), and liquid phases of toluene in the isobaric isothermal ensemble employing variable shape simulation cell is reported here. The intermolecular potential of Williams and Starr is seen to reproduce the lattice parameters and other known properties reasonably well for the α-phase. The β-phase is not reproduced as well. The structure has been characterized in terms of the radial distribution functions and orientational correlation functions. The transition from the orthorhombic low temperature β -phase to the high temperature monoclinic α-phase has been successfully simulated. The transition is first order and lies between 140 and 145 K in agreement with experiment. The reverse transition from the α- to the β-phase does not take place in agreement with experiment. The liquid phase density and the heat of vaporization are reproduced well. The potential employed predicts an interaction energy which is about 5% in excess of the experimental value. The orientational correlation function and the radial distribution functions are sensitive to the potential and suggest where improvements are possible.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Organic Compounds; Digital Simulation; Lattice Constants; Monte Carlo Methods; Crystal Structure; Liquid Structure; Solid-state Phase Transformations
ID Code:55810
Deposited On:19 Aug 2011 05:48
Last Modified:19 Aug 2011 05:48

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