Gradient-Based Optimization of ReaxFF Parameters Using Pytorch for the Study of Silica Precipitation
Silica precipitation is a subject of big interest since it occurs in a wide variety of environmental and industrial processes. Even though there are many advances in atomistic simulation research of different forms of silica, the mechanism of silica precipitation has not been fully understood. We pr...
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| Format: | Thesis |
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Massachusetts Institute of Technology
2024
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| Online Access: | https://hdl.handle.net/1721.1/154194 |