Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (3): 542.

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Molecular Dynamics Simulation on the Melting Point of Ionic Liquid [emim]Br

FENG Hai-Jun, ZHOU Jian* , QIAN Yu   

  1. School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, China
  • Received:2009-07-15 Online:2010-03-10 Published:2010-03-10
  • Contact: ZHOU Jian. E-mail: jianzhou@scut.edu.cn
  • Supported by:

    教育部新世纪优秀人才支持计划(批准号: NCET-07-0313)和国家自然科学基金(批准号: 20536020, 20706019, 20876052)资助.

Abstract:

The melting point of ionic liquids being around room temperature is the key of applications of ionic liquids. In this work, molecular dynamics simulation is carried out to study the melting point of ionic liquid [emim]Br by the direct heating and NVE ensemble approaches, to find a suitable method in preclicting the melting point of ionic liquids. In the direct heating method, the variations of the Nonbonding energy(E), density(ρ), radial distribution function(RDF), diffusion coefficient(D) and translational order parameter(TOP) of [emim]Br with temperature are analyzed to determine the melting point; whereas in the NVE ensemble method, a co-existing solid-liquid system is achieved to judge the melting point. For these two methods, the direct heating method can cause superheating of the system, while the NVE ensemble method can overcome this problem. In predicting melting points of ionic liquids, the NVE ensemble method should be preferred.

Key words: Molecular dynamics simulation; Ionic liquid; Melting point

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