Theoretical studies of the kinetics of methane hydrate crystallization in external electromagnetic fields.
Nonequilibrium molecular-dynamics (MD) simulations have been performed for the growth and dissolution of a spherical methane hydrate crystallite, surrounded by a saturated water-methane liquid phase, in both the absence and presence of external electromagnetic (e/m) fields in the microwave to far infrared range (5-7500 GHz) at root-mean square (rms) electric field intensities of up to 0.2 V/A. A rigid/polarizable potential was used to model water and a rigid/nonpolarizable model was utilized for methane. In the absence of a field, it was found that the average growth rate of the crystallite was approximately 0.32 water and 0.045 methane molecules per picosecond, evaluated over a 500 ps NPT simulation for three different initial geometries. Upon the application of an e/m field, it was found that no significant deviations from the zero-field crystal growth patterns were observed for rms electric field intensities of less than about 0.1 V/A, regardless of the field frequency. At, and above, this "threshold" intensity, it was found that dissolution took place. The mobility of the molecules in the system was enhanced by the e/m field, to the greatest extent for frequencies of 50-100 GHz. Furthermore, it was observed that there was a systematic frequency variation in the pattern of dipole alignment with the external field and this led to marked differences in the rate of dissolution.
English
Niall J
NJ
Dept. of Chemical Engineering, The Centre for Synthesis and Chemical Biology, Conway Institute of Biomolecular and Biomedical Research, University College Dublin, Belfield, Dublin 4, Ireland.
MacElroy
J M D
JM