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