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<p>A three-dimensional multiphysics model is presented to investigate electron transfer in AuNP–SAM–cytochrome c biointerfaces by coupling electrostatic interactions, ionic transport, and distance-dependent heterogeneous kinetics. The interfacial system is represented as a layered spherical structure consisting of a gold nanoparticle core, an ion-impermeable low-dielectric self-assembled monolayer (SAM), a hydrated and charged cytochrome c layer with an effective redox plane, and the surrounding electrolyte. Electrostatic potential and ionic distributions are described using the coupled Poisson and Nernst–Planck equations, while electron transfer kinetics are modeled through the Marcus–Hush–Chidsey formalism incorporating tunneling attenuation. Numerical implementation includes mesh convergence analysis to ensure stability and accuracy of the computational framework. The results indicate that the self-assembled monolayer accommodates the dominant interfacial potential drop and functions as the primary tunneling barrier controlling electron transfer. Increasing ionic strength compresses the electrical double layer and localizes the potential more strongly within the monolayer region. In contrast, increasing SAM thickness significantly suppresses electron transfer rates and current density, highlighting its critical role in interfacial charge transport. The cytochrome c layer partially screens the electric field and moderates distance-dependent kinetic attenuation, while nanoparticle curvature exerts only a modest influence on the transfer process. Sensitivity analysis identifies SAM thickness and the tunneling decay coefficient as the most influential parameters governing system behavior. The proposed model provides a predictive computational framework for quantitative analysis and rational design of nanostructured bioelectronic interfaces.</p>

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Three-dimensional multiphysics modeling of electron transfer in AuNP–SAM–cytochrome c biointerfaces using coupled Poisson–Nernst–Planck and Marcus–Hush–Chidsey formalism

  • 期刊论文

  • 发表日期：

    2026年6月22日

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  • Suleiman Ibrahim Mohammad,
  • Lida Naji Farhan Rawashdeh,
  • Asokan Vasudevan,
  • Faiz Mahmood,
  • Praharshkumar B. Raj,
  • M. M. Rekha,
  • Irwanjot Kaur,
  • Harvinder Singh Sohal,
  • Aseel Smerat,
  • Arsham Banimadadi

摘要

A three-dimensional multiphysics model is presented to investigate electron transfer in AuNP–SAM–cytochrome c biointerfaces by coupling electrostatic interactions, ionic transport, and distance-dependent heterogeneous kinetics. The interfacial system is represented as a layered spherical structure consisting of a gold nanoparticle core, an ion-impermeable low-dielectric self-assembled monolayer (SAM), a hydrated and charged cytochrome c layer with an effective redox plane, and the surrounding electrolyte. Electrostatic potential and ionic distributions are described using the coupled Poisson and Nernst–Planck equations, while electron transfer kinetics are modeled through the Marcus–Hush–Chidsey formalism incorporating tunneling attenuation. Numerical implementation includes mesh convergence analysis to ensure stability and accuracy of the computational framework. The results indicate that the self-assembled monolayer accommodates the dominant interfacial potential drop and functions as the primary tunneling barrier controlling electron transfer. Increasing ionic strength compresses the electrical double layer and localizes the potential more strongly within the monolayer region. In contrast, increasing SAM thickness significantly suppresses electron transfer rates and current density, highlighting its critical role in interfacial charge transport. The cytochrome c layer partially screens the electric field and moderates distance-dependent kinetic attenuation, while nanoparticle curvature exerts only a modest influence on the transfer process. Sensitivity analysis identifies SAM thickness and the tunneling decay coefficient as the most influential parameters governing system behavior. The proposed model provides a predictive computational framework for quantitative analysis and rational design of nanostructured bioelectronic interfaces.