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arXiv · 2508.18014

A General Molecular-Scale Dynamic Memristor Model Based on Non-equilibrium Charge Transport Kinetics and Its Information Processing Capability in Reservoir Computing

Yueqi Chen·Xuan Ji·Xi Yu
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Abstract

Non-equilibrium molecular-scale dynamics, where fast electron transport couples with slow chemical state evolution, underpins the complex behaviors of molecular memristors, yet a general model linking these dynamics to neuromorphic computing remains elusive. We introduce a dynamic memristor model that integrates Landauer and Marcus electron transport theories with the kinetics of slow processes, such as proton/ion migration or conformational changes. This framework reproduces experimental conductance hysteresis and emulates synaptic functions like short-term plasticity (STP) and spike-timing-dependent plasticity (STDP). By incorporating the model into a reservoir computing (RC) architecture, we show that computational performance optimizes when input frequency and bias mapping range align with the molecular system's intrinsic kinetics. This chemistry-centric, bottom-up approach provides a theoretical foundation for molecular-scale neuromorphic computing, demonstrating how non-equilibrium molecular-scale dynamics can drive information processing in the post-Moore era.

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Yueqi Chen, Xuan Ji, Xi Yu. 2025-08-25. A General Molecular-Scale Dynamic Memristor Model Based on Non-equilibrium Charge Transport Kinetics and Its Information Processing Capability in Reservoir Computing. https://doi.org/10.1063/5.0295595

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