Abstract
The effects of pressure on translational and rotational diffusion in liquid ammonia are investigated by means of molecular dynamics simulations. Calculations are done at two different temperatures and at many different pressures by using a two-part protocol involving molecular dynamics in isobaric-isothermal ensemble in the first part and in microcanonical ensemble in the second part. Our results are analyzed in terms of pressure-induced changes in structural properties such as packing and hydrogen bond properties. Also, the present results of liquid ammonia are compared with corresponding results for other hydrogen bonded liquids that were reported in recent years.
References
C A Angel, E D Finch, L A Woolf and P Bach J. Chem. Phys. 65 3063 (1976)
T DeFries and J Jonas J. Chem. Phys. 66 896 (1977); J Jonas, T DeFries and D J Wilbur J. Chem. Phys. 65 582 (1976)
F X Prielmeir, W Lang, R J Speedy and H D Ludemann Phys. Rev. Lett. 59 1128 (1987)
F W Starr, S Harrington, F Sciortino and H E Stanley Phys. Rev. Lett. 82 3629 (1999)
K Bagchi, S Balasubramanian and M L Klein J. Chem. Phys. 107 8561 (1997)
A Chandra and S Chowdhuri J. Phys. Chem. B106 6779 (2002); Chem. Phys. Lett. 313 79 (2003)
K R Harris and P J Newitt J. Phys. Chem. B102 8874 (1998); J. Chem. Eng. Data 42 346 (1997)
E S Baker and J Jonas J. Phys. Chem. 89 1730 (1985)
A J Easteal and L A Woolf J. Phys. Chem. 89 1066 (1985)
A E Kobryn, T Yamaguchi and F Hirata J. Mol. Liq. 125 14 (2006); 119 7 (2005)
M A Ricci, M Nardone, F P Ricci, C Andreani and A K Soper J. Chem. Phys. 102 7650 (1995)
M Diraison, G J Martyna and M E Tuckerman J. Chem. Phys. 111 1096 (1999)
A D Boese, A Chandra, J M L Martin and D Marx J. Chem. Phys. 119 5965 (2003)
H J C Berendsen, J R Grigera and T P Straatsma J. Phys. Chem. 91 6269 (1987)
L X Dang Chem. Phys. Lett. 200 21 (1992)
L X Dang and B C Garrett J. Chem. Phys. 99 2972 (1993)
S Koneshan, J C Rasaiah, R M Lynden-Bell and S H Lee Phys. Chem. 10 4193 (1998)
M P Allen and D J Tildesley Compuer Simulation of Liquids (New York: Oxford) (1987)
H J C Berendsen, J P M Postma, W F van Gunsteren, A DiNola and J R Haak J. Chem. Phys. 81 3684 (1984)
D E O’Reilly, E M Peterson and C E Scheie J. Chem. Phys. 58 4072 (1973)
E H Hardy, A Zygar, M D Zeidler, M Hoiz and F D Sacher J. Chem. Phys. 114 3174 (2001)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Chowdhuri, S., Chakraborty, D. & Chandra, A. Pressure effects on diffusion in liquid ammonia : A simulation study using a combination of isobaric-isothermal and microcanonical molecular dynamics. Indian J Phys 83, 91–100 (2009). https://doi.org/10.1007/s12648-009-0006-2
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12648-009-0006-2