Trugilho, L.F., Auer, S. orcid.org/0000-0003-0418-1745 and Rizzi, L.G. (2024) A density of states-based approach to determine temperature-dependent aggregation rates. The Journal of Chemical Physics, 161 (5). 051101. ISSN 0021-9606
Abstract
Here, we establish an approach to determine temperature-dependent aggregation rates in terms of thermostatistical quantities, which can be obtained directly from flat-histogram and statistical temperature algorithms considering the density of states of the system. Our approach is validated through simulations of an Ising-like model with anisotropically interacting particles at temperatures close to its first-order phase transition. Quantitative comparisons between the numerically obtained forward and reverse rates to approximate analytical expressions corroborate its use as a model-independent approach.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2024 Author(s). This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in L. F. Trugilho, S. Auer, L. G. Rizzi; A density of states-based approach to determine temperature-dependent aggregation rates. J. Chem. Phys. 7 August 2024; 161 (5): 051101 and may be found at https://doi.org/10.1063/5.0221950. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 11 Sep 2024 14:24 |
Last Modified: | 11 Sep 2024 14:24 |
Status: | Published |
Publisher: | American Institute of Physics |
Identification Number: | 10.1063/5.0221950 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:217038 |
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