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

J Chem Phys

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

Published: August 2024

AI Article Synopsis

  • The study introduces a method to measure how aggregation rates change with temperature using specific statistical techniques that leverage the system's density of states.
  • This method is tested through simulations of an Ising-like model, focusing on particles that interact differently depending on their orientation, particularly near a critical phase transition.
  • Results show that the calculated rates for aggregation are consistent with theoretical predictions, supporting the approach as effective and applicable across different models.

Article 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.

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Source
http://dx.doi.org/10.1063/5.0221950DOI Listing

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