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

Author:

Trugilho L. F.12ORCID,Auer S.3ORCID,Rizzi L. G.2ORCID

Affiliation:

1. Faculty of Biological Sciences, University of Leeds 1 , Leeds LS2 9JT, United Kingdom

2. Departamento de Física, Universidade Federal de Viçosa (UFV) 2 , Av.P.H.Rolfs, s/n, 36570-900 Viçosa, Brazil

3. School of Chemistry, University of Leeds 3 , Leeds LS2 9JT, United Kingdom

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.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação de Amparo à Pesquisa do Estado de Minas Gerais

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Publisher

AIP Publishing

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