The Journal of Chemical Physics -- December 1, 2003 -- Volume 119, Issue 21, pp. 11374-11379

Molecular dynamics simulation of ion transport in moderately dense gases in an electrostatic field

Georgia Balla and Andreas D. Koutselos

Department of Chemistry, Physical Chemistry Laboratory, National and Kapodistrian University of Athens, Panepistimiopolis, 15771 Athens, Greece

(Received 28 May 2003; accepted 4 September 2003)

The motion of ions in moderately dense gases under the action of an electrostatic field is simulated through a nonequlibrium molecular dynamics method. The method is developed through consideration of multiple ion-neutral collisions in a previously established procedure for low-density gases. The first two moments of the ion velocity distribution function for the representative system of K⁺ in Ar are calculated at various gas densities and field strengths and through them the mobility and two effective temperatures, parallel and perpendicular to the field. Additional tests for the accuracy of analytic expressions for the effective temperatures in terms of drift velocity and differential mobility derived from a three-temperature treatment of the Boltzmann kinetic equation were successful supporting the extension of use of generalized Einstein relations in this area. The procedure is easily extendable to the case of molecular ions with internal degrees of freedom. ©2003 American Institute of Physics.

doi:10.1063/1.1622377
PACS: 51.50.+v, 02.70.Ns, 41.20.Cv        Additional Information

References

1. A. D. Koutselos, J. Chem. Phys. 104, 8442 (1996); [ISI] [ChemPort]
   106, 7117 (1997). [ISI] [ChemPort]
   
2. E. A. Mason and E. W. McDaniel, Transport Properties of Ions in Gases (Wiley, New York, 1988).
   
3. G. E. Spangler and M. J. Cohen, in Plasma Chromatography, edited by T. W. Carr (Plenum, New York, 1984);
   G. A. Eiceman and Z. Karpas, Ion Mobility Spectrometry (CRC, Boca Raton, FL, 1994).
   
4. N. Gee and G. R. Freeman, Can. J. Chem. 59, 2988 (1981). [ISI] [ChemPort]
   
5. L. A. Viehland, Chem. Phys. 78, 279 (1983); [INSPEC] [ISI] [ChemPort]
   85, 291 (1984); [INSPEC] [ISI] [ChemPort]
   C. C. Kirkpatrick and L. A. Viehland, ibid. 98, 221 (1985). [INSPEC] [ISI] [ChemPort]
   
6. L. A. Viehland and D. W. Fahey, J. Chem. Phys. 78, 435 (1983); [ISI]
   K. Iinuma, M. Iizuka, K. Ohsaka, Y. Satoh, K. Furukawa, T. Koike, and M. Takebe, ibid. 105, 3031 (1996). [ISI] [ChemPort]
   
7. L. A. Viehland and C. C. Kirkpatrick, Int. J. Mass Spectrom. Ion Processes 149/150, 555 (1996). [INSPEC]
   
8. H. R. Skullerud, J. Phys. B 6, 728 (1973); [INSPEC]
   S. L. Lin and J. N. Bardsley, J. Chem. Phys. 66, 435 (1997). [ISI] [ChemPort]
   
9. O. Hill, W. F. Schmidt, and A. G. Khrapak, IEEE Trans. Dielectr. Electr. Insul. 1, 648 (1994). [INSPEC] [ISI]
   
10. A. F. Borghesani, D. Neri, and M. Santini, Phys. Rev. E 48, 1379 (1993). [ISI] [MEDLINE] [ChemPort]
    
11. H. T. Davis, S. A. Rise, and L. Meyer, J. Chem. Phys. 37, 947 (1962). [ISI] [ChemPort]
    
12. P. G. Wolynes, J. Chem. Phys. 68, 473 (1978); [ISI] [ChemPort]
    R. Biswas and B. Bagchi, J. Am. Chem. Soc. 119, 5946 (1997). [ISI] [ChemPort]
    
13. S. H. Lee and J. C. Rasaiah, J. Chem. Phys. 101, 6964 (1994). [ISI]
    
14. S. Koneshan, R. M. Lynden-Bell, and J. C. Rasaiah, J. Am. Chem. Soc. 120, 12041 (1998). [ISI] [ChemPort]
    
15. N. Gee, S.-S. Huang, T. Wada, and G. R. Freeman, J. Chem. Phys. 77, 1411 (1982). [ISI] [ChemPort]
    
16. D. G. Friend and J. C. Rainwater, Chem. Phys. Lett. 107, 590 (1984). [INSPEC] [ISI] [ChemPort]
    
17. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987);
    D. C. Rapaport, The Art of Molecular Dynamics Simulation (Cambridge University Press, Cambridge, 1995).
    
18. J. O. Hirschfelder, C. F. Curtis, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1964).
    
19. S. K. Kim and J. Ross, J. Chem. Phys. 42, 263 (1965). [ISI]
    
20. A. D. Koutselos, E. A. Mason, and L. A. Viehland, J. Chem. Phys. 93, 7125 (1990). [ISI] [ChemPort]
    
21. A. Michels, Hub. Wijker, and Hk. Wijker, Physica (Utrecht) 15, 627 (1949). [ChemPort]
    
22. N. B. Vargaftik, Tables on the Thermophysical Properties of Liquids and Gases (Wiley, New York, 1975).
    
23. H. W. Ellis, R. Y. Pai, E. W. McDaniel, E. A. Mason, and L. A. Viehland, At. Data Nucl. Data Tables 17, 177 (1976). [INSPEC] [ChemPort]
    
24. L. A. Viehland and E. A. Mason, At. Data Nucl. Data Tables 60, 37 (1995). [INSPEC] [ISI] [ChemPort]
    
25. M. Waldman and E. A. Mason, Chem. Phys. 58, 121 (1981). [INSPEC] [ISI] [ChemPort]
    
26. S. L. Lin, L. A. Viehland, and E. A. Mason, Chem. Phys. 37, 411 (1979). [INSPEC] [ISI] [ChemPort]
    
27. A. D. Koutselos and E. A. Mason, Chem. Phys. 153, 351 (1991). [INSPEC] [ISI] [ChemPort]
    
28. L. A. Viehland and E. A. Mason, Ann. Phys. (N.Y.) 91, 499 (1975); [SPIN] [ChemPort]
    110, 287 (1978). [SPIN] [ChemPort]
    
29. L. Palleschi, S. Sacchetta, and F. P. Ricci, Mol. Phys. 42, 961 (1981). [INSPEC] [ISI] [ChemPort]
    
30. D. E. Clemmer and M. F. Jarrold, J. Mass Spectrom. 32, 577 (1997). [ISI]
    
31. R. Guevremont, D. A. Barnett, R. W. Purves, and L. A. Viehland, J. Chem. Phys. 114, 10270 (2001). [ISI]
    
32. C. S. Hoaglund-Hyzer, A. E. Counterman, and D. E. Clemmer, Chem. Rev. 99, 3037 (1999). [ISI] [MEDLINE] [ChemPort]
    
33. A. F. Borghesani, D. Neri, and A. Barbarotto, Chem. Phys. Lett. 267, 116 (1997). [INSPEC] [ISI] [ChemPort]
    

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