Indirect Solution of Ornstein-Zernike Equation Using the Hopfield Neural Network Method

Autor: F. S. Carvalho, João P. Braga
Rok vydání: 2020
Předmět:
Zdroj: Brazilian Journal of Physics. 50:489-494
ISSN: 1678-4448
0103-9733
DOI: 10.1007/s13538-020-00769-4
Popis: Microscopic information, such as the pair distribution and direct correlation functions, can be obtained from experimental data. From these correlation functions, thermodynamical quantities and the potential interaction function can be recovered. Derivations of Ornstein-Zernike equation and Hopfield Neural Network method are given first, as a theoretical background to follow the present work. From these two frameworks, structural information, such as the radial distribution (g(r)) and direct correlation (C(r)) functions, were retrieved from neutron scattering experimental data. The problem was solved considering simple initial conditions, which does not require any previous information about the system, making it clear the robustness of the Hopfield Neural Network method. The pair interaction potential was estimated in the Percus-Yevick (PY) and hypernetted chain (HNC) approximations and a poor agreement, compared with the Lennard-Jones 6-12 potential, was observed for both cases, suggesting the necessity of a more accurate closure relation to describe the system. In this sense, the Hopfield Neural Network together with experimental information provides an alternative approach to solve the Ornstein-Zernike equations, avoiding the limitations imposed by the closure relation.
Databáze: OpenAIRE
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