A density of states-based approach to determine temperature-dependent aggregation rates

L F Trugilho; S Auer; L G Rizzi

doi:10.1063/5.0221950

A density of states-based approach to determine temperature-dependent aggregation rates

J Chem Phys. 2024 Aug 7;161(5):051101. doi: 10.1063/5.0221950.

Authors

L F Trugilho^{1

2}, S Auer³, L G Rizzi²

Affiliations

¹ Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, United Kingdom.
² Departamento de Física, Universidade Federal de Viçosa (UFV), Av.P.H.Rolfs, s/n, 36570-900 Viçosa, Brazil.
³ School of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom.

PMID: 39087529
DOI: 10.1063/5.0221950

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.