Computer-assisted design of oil additives: hydrate and wax inhibitors

• Published in: Molecular Physics
• Format: Conference Object
• Language: unknown
• Published: TAYLOR & FRANCIS LTD 2004
• Subjects: QC Physics; Methane hydrate
• Online Access: http://wrap.warwick.ac.uk/8519/; https://doi.org/10.1080/00268970310001648717

In this paper we present the results of a molecular simulation study of low dosage anti-freeze agents for two common problems that occur during oil and gas transport: gas hydrate crystallization and wax deposition. Direct molecular dynamics simulations are presented of the nucleation and growth of methane hydrate from a liquid water film, and of the suppression of this growth in the presence of a well-known kinetic inhibitor--polyvinylpyrrolidone. In the case of wax inhibition we present a simple model for predicting the activity of comb-like polymers, which is likely to be useful for identifying the most active inhibitor from within a given class. The method is applied to a set of random copolymers and shown to correlate well with experimental data.