Journal
MOLECULAR PHYSICS
Volume 110, Issue 11-12, Pages 1213-1221Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2012.666278
Keywords
hydrate equilibria; van der Waals-Platteeuw theory; Grand Canonical Monte Carlo; cavity occupancy
Funding
- European Commission [REGPOT-2008-1-229773]
Ask authors/readers for more resources
Thermodynamic models based on the van der Waals-Platteeuw statistical theory (Adv. Chem. Phys. 2, 1 (1959)) can be very accurate in describing hydrate equilibrium conditions, even for some occasions when multiple cavity occupancy occurs. These are cases outside the range of assumptions used for the development of the original statistical theory. However, during multiple cavity occupancy such models can perform poorly when calculating the cavity occupancies. This paper reports novel Grand Canonical Monte Carlo molecular simulations for the case of pure structure II N-2 hydrate and compares the calculated cavity occupancies with experimental data and observe reasonable agreement. Also examined are the van der Waals-Platteeuw-based modifications that retained the single-occupancy assumption of the original theory and how they perform when predicting cavity occupancies and hydrate equilibrium pressures.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available