We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral four-patch fluid (Bol–Kern–Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC scheme with a simulation input, the full orientational dependence of pair and direct correlation functions is determined. Density functionals for the inhomogeneous problem are constructed via two different methods. The first, molecular density functional theory, utilizes the full direct correlation function and an isotropic hard-sphere bridge functional. The second method, a machine learning approach, uses a decomposition of the functional into an isotropic reference part and a mean-field orientational part, where both parts are improved by machine learning techniques. A comparison with the simulation data at hard walls and around hard tracers shows a similar performance of the two functionals. Machine learning strategies are discussed to eliminate residual differences, with the goal of obtaining machine-learning enhanced functionals for the general anisotropic fluid.
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The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning
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21 January 2025
Research Article|
January 16 2025
The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning
Alessandro Simon
;
Alessandro Simon
a)
(Data curation, Formal analysis, Investigation, Software, Visualization, Writing – original draft)
1
Institute for Applied Physics, University of Tübingen
, Auf der Morgenstelle 10, 72076 Tübingen, Germany
a)Author to whom correspondence should be addressed: [email protected]
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Luc Belloni
;
Luc Belloni
(Conceptualization, Data curation, Formal analysis, Methodology, Software, Supervision, Writing – review & editing)
2
LIONS, NIMBE, CEA, CNRS, Université Paris-Saclay
, 91191 Gif-sur-Yvette, France
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Daniel Borgis
;
Daniel Borgis
(Conceptualization, Data curation, Formal analysis, Methodology, Software, Supervision, Writing – review & editing)
3
Maison de la Simulation, USR 3441 CNRS-CEA-Université Paris-Saclay
, 91191 Gif-sur-Yvette, France
4
PASTEUR, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS
, 75005 Paris, France
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Martin Oettel
Martin Oettel
b)
(Conceptualization, Formal analysis, Investigation, Methodology, Supervision, Writing – original draft)
1
Institute for Applied Physics, University of Tübingen
, Auf der Morgenstelle 10, 72076 Tübingen, Germany
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a)Author to whom correspondence should be addressed: [email protected]
b)
Electronic mail: [email protected]
J. Chem. Phys. 162, 034503 (2025)
Article history
Received:
November 13 2024
Accepted:
December 30 2024
Citation
Alessandro Simon, Luc Belloni, Daniel Borgis, Martin Oettel; The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning. J. Chem. Phys. 21 January 2025; 162 (3): 034503. https://doi.org/10.1063/5.0248694
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