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Molecular-dynamics simulation of methane-hydrate crystallisation in terahertz electromagnetic fields: Assessment of field intensities |
| Niall J. English |
| School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland |
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Abstract Non-equilibrium molecular dynamics simulations were conducted to study the growth and dissolution of a spherical methane hydrate crystallite, using a polarizable water potential, encircled by a liquid phase of saturated water and methane, both in the microwave to far-infrared range and under applied external electromagnetic (e/m) fields (5 GHz to 7.5 THz) at r.m.s. electric-field strengths of up to the order of 1 V$\cdot$nm$^{-1}$ — in an attempt to assess and model the ''threshold'' field intensities required to initiate hydrate dissolution. The average growth rate of the crystallite in the absence of a field was found to be approximately 0.32 water and 0.045 methane molecules per picosecond. Upon applying e/m fields, deviations from zero-field crystal growth patterns were observed for r.m.s. field strengths, especially at $\sim 1$ V$\cdot$nm$^{-1}$ as a rough 'threshold'. When the water dipole was aligned with the external field, systematic frequency variations were observed, providing a mechanistic rationale for field-coupling effects on dipole direction/magnitude and hydrogen-bonding shifts.
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Received: 06 January 2026
Revised: 09 March 2026
Accepted manuscript online:
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PACS:
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05.10.-a
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(Computational methods in statistical physics and nonlinear dynamics)
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Corresponding Authors:
Niall J. English
E-mail: niall.english@ucd.ie
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Cite this article:
Niall J. English Molecular-dynamics simulation of methane-hydrate crystallisation in terahertz electromagnetic fields: Assessment of field intensities 2026 Chin. Phys. B 35 050501
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