ArticleThe journal of physical chemistry. B2020
Rate Prediction for Homogeneous Nucleation of Methane Hydrate at Moderate Supersaturation Using Transition Interface Sampling.
Article in The journal of physical chemistry. B, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Bulk versus Interface Nucleation of COThe journal of physical chemistry. B · 2026Article
- LPATH: A Semiautomated Python Tool for Clustering Molecular Pathways.Journal of chemical information and modeling · 2023Article
- LPATH: A semi-automated Python tool for clustering molecular pathways.bioRxiv : the preprint server for biology · 2023Article
- Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation.The journal of physical chemistry. B · 2022Article
- Molecular Understanding of Homogeneous Nucleation of COThe journal of physical chemistry. B · 2021Article
Corrections and comments
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Authors and funding
2 authors.
Funding
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Abstract
The crystallization of methane hydrates via homogeneous nucleation under natural, moderate conditions is of both industrial and scientific relevance, yet still poorly understood. Predicting the nucleation rates at such conditions is notoriously difficult due to high nucleation barriers, and requires, besides an accurate molecular model, enhanced sampling. Here, we apply the transition interface sampling technique, which efficiently computes the exact rate of nucleation by generating ensembles of unbiased dynamical trajectories crossing predefined interfaces located between the stable states. Using an accurate atomistic force field and focusing on specific conditions of 280 K and 500 bar, we compute for nucleation directly into the sI crystal phase at a rate of ∼10
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