Thermal Stability of Encapsulated Molecular Structures with Extended OH-Hydrogen-Bond Chains
Abstract
Using a coarse-grained model, we performed numerical simulations of the dynamics of linear molecular chains adsorbed on a flat substrate (on the surface of an h-BN crystal). It is shown that molecules containing benzene rings and hydroxyl groups in their structure can form stable hydrogen-bond chains OH⋯OH⋯OH. Such chains can be formed by phenol C6H5OH, 4-phenylphenol C6H5--C6H4OH, paracetamol CH3C(O)NHC6H4OH, and 4-hydroxybenzanilide C6H5C(O)NHC6H4OH molecules. The dissociation of these chains occurs at temperatures above T1=160, 210, 300, and 390K, respectively. Coating such molecular systems with a hexagonal boron nitride sheet (van der Waals encapsulation) significantly enhances their thermal stability. Such encapsulated molecular structures retain hydrogen-bond chains up to temperatures of T2=510, 860, 600, and 1260K, respectively. The performed simulations allow us to conclude that chains of these molecules encapsulated by h-BN sheets can be used to create anhydrous proton-exchange membranes capable of operating at high temperatures. The most promising are chains of 4-hydroxybenzanilide molecules, since their hydrogen-bond chains possess the highest thermal stability.
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BibTeX
@misc{savin2026thermal,
title = {{Thermal Stability of Encapsulated Molecular Structures with Extended OH-Hydrogen-Bond Chains}},
author = {Alexander V. Savin},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2609.10777},
eprint = {2609.10777},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.10777},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Thermal Stability of Encapsulated Molecular Structures with Extended OH-Hydrogen-Bond Chains
AU - Alexander V. Savin
PY - 2026
DA - 2026/10/25
PB - arXiv
DO - 10.48550/arxiv.2609.10777
UR - https://arxiv.org/abs/2609.10777
AB - Using a coarse-grained model, we performed numerical simulations of the dynamics of linear molecular chains adsorbed on a flat substrate (on the surface of an h-BN crystal). It is shown that molecules containing benzene rings and hydroxyl groups in their structure can form stable hydrogen-bond chains OH⋯OH⋯OH. Such chains can be formed by phenol C_6H_5OH, 4-phenylphenol C_6H_5--C_6H_4OH, paracetamol CH_3C(O)NHC_6H_4OH, and 4-hydroxybenzanilide C_6H_5C(O)NHC_6H_4OH molecules. The dissociation of these chains occurs at temperatures above T_1=160, 210, 300, and 390K, respectively. Coating such molecular systems with a hexagonal boron nitride sheet (van der Waals encapsulation) significantly enhances their thermal stability. Such encapsulated molecular structures retain hydrogen-bond chains up to temperatures of T_2=510, 860, 600, and 1260K, respectively. The performed simulations allow us to conclude that chains of these molecules encapsulated by h-BN sheets can be used to create anhydrous proton-exchange membranes capable of operating at high temperatures. The most promising are chains of 4-hydroxybenzanilide molecules, since their hydrogen-bond chains possess the highest thermal stability.
ER -