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Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods

The terephthalic acid (TPA) supramolecular growth mechanisms on the stearic acid (STA) buffer layer, such as the phase separation and layer-by-layer (LBL) mechanisms, were considered by molecular simulations. The electrostatic surface potential (ESP) charges obtained by the semi-empirical ab initio...

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Autores principales: Su, Chia-Hao, Chen, Hui-Lung, Sun, Shih-Jye, Ju, Shin-Pon, Hou, Tsu-Hsun, Lin, Che-Hsin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9047411/
https://www.ncbi.nlm.nih.gov/pubmed/35494717
http://dx.doi.org/10.1039/c9ra07007a
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author Su, Chia-Hao
Chen, Hui-Lung
Sun, Shih-Jye
Ju, Shin-Pon
Hou, Tsu-Hsun
Lin, Che-Hsin
author_facet Su, Chia-Hao
Chen, Hui-Lung
Sun, Shih-Jye
Ju, Shin-Pon
Hou, Tsu-Hsun
Lin, Che-Hsin
author_sort Su, Chia-Hao
collection PubMed
description The terephthalic acid (TPA) supramolecular growth mechanisms on the stearic acid (STA) buffer layer, such as the phase separation and layer-by-layer (LBL) mechanisms, were considered by molecular simulations. The electrostatic surface potential (ESP) charges obtained by the semi-empirical ab initio package VAMP with PM6 were used with the Dreiding force field. The stochastic tunneling-basin hopping-discrete molecular dynamics method (STUN-BH-DMD) was first used to construct the most stable STA buffer layers (STA100, STA120, and STA140) on graphene. At STA100 and STA120, the STA molecule stacking along their long axis is the major mechanism to obtain the stable STA buffer layer. At STA140, the hydrogen bond network between the terminal COOH groups of STA molecules makes the STA buffer layer the most stable, leading to a higher disintegration temperature among all STA coverages. In the early growth of the TPA supramolecule, TPA molecules were first adsorbed by the holes between STA piles. At STA100 and STA120, the subsequent TPA molecules were adsorbed by the TPA molecules within the holes, leading to the phase separation growth. At STA140, the TPA supramolecule tends to grow by the LBL mechanism.
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spelling pubmed-90474112022-04-28 Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods Su, Chia-Hao Chen, Hui-Lung Sun, Shih-Jye Ju, Shin-Pon Hou, Tsu-Hsun Lin, Che-Hsin RSC Adv Chemistry The terephthalic acid (TPA) supramolecular growth mechanisms on the stearic acid (STA) buffer layer, such as the phase separation and layer-by-layer (LBL) mechanisms, were considered by molecular simulations. The electrostatic surface potential (ESP) charges obtained by the semi-empirical ab initio package VAMP with PM6 were used with the Dreiding force field. The stochastic tunneling-basin hopping-discrete molecular dynamics method (STUN-BH-DMD) was first used to construct the most stable STA buffer layers (STA100, STA120, and STA140) on graphene. At STA100 and STA120, the STA molecule stacking along their long axis is the major mechanism to obtain the stable STA buffer layer. At STA140, the hydrogen bond network between the terminal COOH groups of STA molecules makes the STA buffer layer the most stable, leading to a higher disintegration temperature among all STA coverages. In the early growth of the TPA supramolecule, TPA molecules were first adsorbed by the holes between STA piles. At STA100 and STA120, the subsequent TPA molecules were adsorbed by the TPA molecules within the holes, leading to the phase separation growth. At STA140, the TPA supramolecule tends to grow by the LBL mechanism. The Royal Society of Chemistry 2020-01-08 /pmc/articles/PMC9047411/ /pubmed/35494717 http://dx.doi.org/10.1039/c9ra07007a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Su, Chia-Hao
Chen, Hui-Lung
Sun, Shih-Jye
Ju, Shin-Pon
Hou, Tsu-Hsun
Lin, Che-Hsin
Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods
title Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods
title_full Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods
title_fullStr Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods
title_full_unstemmed Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods
title_short Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods
title_sort observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9047411/
https://www.ncbi.nlm.nih.gov/pubmed/35494717
http://dx.doi.org/10.1039/c9ra07007a
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