Theoretical Study of Thermodynamic Properties of Liquid Methyl Tert-Butyl Ether (MTBE) Using Ab Initio Calculations and Monte Carlo Simulation

  • Luciene Borges Silva Departamento de Física, Química e Matemática, Universidade Federal de São Carlos (UFSCar)
  • Luiz Carlos Gomide Freitas Departamento de Química, Universidade Federal de São Carlos (UFSCar)

Referências

1. The U.S. Environmental Protection Agency. (a) MTBE in Fuels. Available from: http://www.epa.gov/mtbe/gas.htm; (b) Concerns about MTBE. Available from: http://www.epa.gov/mtbe/water.htm#concerns; (c) Occurence. Available from: http://www.epa.gov/mtbe/water.htm#occurence. 2012. [2013].

2. R. D. Suenram, F. J. Lovas, W. Pereyra, G. T. Fraser and A. R. H. Walker, J. Mol. Spectrosc. 181, 167 (1997).

3. O. C. Braids, Environ. Forensics, 2, 189 (2001).

4. I. Levchuk, A. Bhatnagar and M. Sillanpää, Science of the Total Environment, 415, 476 (2014).

5. L. N. Gregerson, J. S. Siegel and K. K. Baldridge, J. Phys. Chem. A, 104, 11106 (2000).

6. T. M. Di Palma and A. Bende, Chem. Phys. Letters, 18, 561(2013).

7. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids, Clarendon Press, Oxford (1987).

8. A. R. Leach, Molecular Modelling: Principles and Applications, Pearson Education (2001).

9. (a) W. F. van Gunsteren and H. J. C. Berendsen, Angew. Chem. Int. Ed. Engl., 29, 992 (1990); (b) W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz Jr., D. M. Fergunson, D. C. Spellmeyer, T. Fox, J. W. Caldwell and P. A. Kollman, J. Am. Chem. Soc., 117, 5179 (1995); (c) W. L. Jorgensen, D. S. Maxwell and J. Tirado-Rives, J. Am. Chem. Soc., 118, 11225 (1996).

10. M.M. Francl and L. E. Chirlian, Ver. Comput. Chem., 1, 14 (2001).

11. (a) C. M. Breneman and K. B. Wiberg, J. Comp. Chem. 11, 361, (1990); (b) H. A. Carlson, T. B. Nguyen, M. Orozco and W. L. Jorgensen, J. Comp. Chem. 14, 1240 (1993).

12. F. Neese. The ORCA Program System, Wiley Interdiscip. Rev., Comput. Mol. Sci., 2, 73 (2012).

13. L. C. G. Freitas, J. Braz. Chem. Soc., 20, 1541–1548 (2009).

14. The U.S. Environmental Protection Agency. Available from: http://www.epa.gov/chemfact/s_mtbe.txt. 1994.
Publicado
2015-07-01
Como Citar
Silva, L. B., & Freitas, L. C. G. (2015). Theoretical Study of Thermodynamic Properties of Liquid Methyl Tert-Butyl Ether (MTBE) Using Ab Initio Calculations and Monte Carlo Simulation. Revista Processos Químicos, 9(18), 271-273. https://doi.org/10.19142/rpq.v9i18.321