Variational Umbrella Seeding for Calculating Nucleation Barriers
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arXiv
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| Hauptverfasser: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916231588610048 |
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| author | Gispen, Willem Espinosa, Jorge R. Sanz, Eduardo Vega, Carlos Dijkstra, Marjolein |
| author_facet | Gispen, Willem Espinosa, Jorge R. Sanz, Eduardo Vega, Carlos Dijkstra, Marjolein |
| contents | In this work, we introduce Variational Umbrella Seeding, a novel technique for computing nucleation barriers. This new method, a refinement of the original seeding approach, is far less sensitive to the choice of order parameter for measuring the size of a nucleus. Consequently, it surpasses seeding in accuracy, and Umbrella Sampling in computational speed. We test the method extensively and demonstrate excellent accuracy for crystal nucleation of nearly hard spheres and of two distinct models of water: mW and TIP4P/ICE. This method can easily be extended to calculate nucleation barriers for homogeneous melting, condensation, and cavitation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_13892 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Variational Umbrella Seeding for Calculating Nucleation Barriers Gispen, Willem Espinosa, Jorge R. Sanz, Eduardo Vega, Carlos Dijkstra, Marjolein Soft Condensed Matter In this work, we introduce Variational Umbrella Seeding, a novel technique for computing nucleation barriers. This new method, a refinement of the original seeding approach, is far less sensitive to the choice of order parameter for measuring the size of a nucleus. Consequently, it surpasses seeding in accuracy, and Umbrella Sampling in computational speed. We test the method extensively and demonstrate excellent accuracy for crystal nucleation of nearly hard spheres and of two distinct models of water: mW and TIP4P/ICE. This method can easily be extended to calculate nucleation barriers for homogeneous melting, condensation, and cavitation. |
| title | Variational Umbrella Seeding for Calculating Nucleation Barriers |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2402.13892 |