State-Resolved Integral of First-Passage Times for Multi-Site Polymer Adsorption
Abstract
Understanding the interfacial structure of multi-site polymer adsorption is critical for the rational design of functional nanomaterials. However, the distribution of chains attached via one, two, or more anchor points has remained inaccessible to experiments and conventional simulations. Experiments typically measure ensemble averages such as total adsorbed mass, while molecular dynamics simulations are limited to timescales far shorter than the relevant adsorption processes. To address this challenge, we introduce the State-Resolved Integral of First-Passage Times (SR-IFS) method. This approach decouples fast intra-layer conformational adjustments from the slow kinetics of external chain exchange, enabling quantitative prediction of the time-dependent distribution of attachment states (p1, p2, p3) within a multi-site adsorbed layer. Using 3-arm star-like polymers as a model system, we show that the interfacial state distribution evolves from an initial prevalence of three-point attachments to a more heterogeneous mixture over long time scales, and that the equilibrium distribution can be systematically tuned by adjusting the monomer binding energy. The SR-IFS method provides access to this state-resolved information, offering a connection between microscopic kinetics and macroscopic interfacial properties.
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BibTeX
@misc{huang2026stateresolved,
title = {{State-Resolved Integral of First-Passage Times for Multi-Site Polymer Adsorption}},
author = {Yifan Huang and Qiyun Tang},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.28186},
eprint = {2609.28186},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.28186},
}
RIS
TY - UNPB
TI - State-Resolved Integral of First-Passage Times for Multi-Site Polymer Adsorption
AU - Yifan Huang
AU - Qiyun Tang
PY - 2026
DA - 2026/09/23
PB - arXiv
DO - 10.48550/arxiv.2609.28186
UR - https://arxiv.org/abs/2609.28186
AB - Understanding the interfacial structure of multi-site polymer adsorption is critical for the rational design of functional nanomaterials. However, the distribution of chains attached via one, two, or more anchor points has remained inaccessible to experiments and conventional simulations. Experiments typically measure ensemble averages such as total adsorbed mass, while molecular dynamics simulations are limited to timescales far shorter than the relevant adsorption processes. To address this challenge, we introduce the State-Resolved Integral of First-Passage Times (SR-IFS) method. This approach decouples fast intra-layer conformational adjustments from the slow kinetics of external chain exchange, enabling quantitative prediction of the time-dependent distribution of attachment states (p_1, p_2, p_3) within a multi-site adsorbed layer. Using 3-arm star-like polymers as a model system, we show that the interfacial state distribution evolves from an initial prevalence of three-point attachments to a more heterogeneous mixture over long time scales, and that the equilibrium distribution can be systematically tuned by adjusting the monomer binding energy. The SR-IFS method provides access to this state-resolved information, offering a connection between microscopic kinetics and macroscopic interfacial properties.
ER -