Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations

Various analytical methods were employed to elucidate the effects of filling nano-calcium-silicate or nano-silica on the electronic property, water-uptake, and thermal stability of an amine-crosslinked epoxy (EP) polymer. Molecular-mixture models consisting of a nanofiller or several calcium ions an...

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Main Authors: Zhang, Yanyan, Sun, Weifeng
Other Authors: School of Electrical and Electronic Engineering
Format: Article
Language:English
Published: 2024
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Online Access:https://hdl.handle.net/10356/179037
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1790372024-07-16T08:09:39Z Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations Zhang, Yanyan Sun, Weifeng School of Electrical and Electronic Engineering Engineering Epoxy resin First-principles calculation Various analytical methods were employed to elucidate the effects of filling nano-calcium-silicate or nano-silica on the electronic property, water-uptake, and thermal stability of an amine-crosslinked epoxy (EP) polymer. Molecular-mixture models consisting of a nanofiller or several calcium ions and EP crosslinked macro-molecules were used to simulate local regions of nanofiller/matrix interface or ion-infiltrated matrix, calculating their density of electron-states by first-principles method to determine whether and how the nanofillers introduce charge traps into EP matrix. Calcium cations on nanofiller surface dissociate away from coordinating with silicon-oxygen tetrahedron and infiltrate into void spaces in EP matrix, leaving a larger free volume at filler/matrix interface than in matrix. Calcium cations dissolved in EP matrix are adsorbed in the low electrostatic potential region or coordinate with carbonyl groups in EP matrix and thus introduce a miniband of deep electron traps at energy levels >1 eV lower than conduction band minimum of the amine-crosslinked EP polymer. Even at room temperature, thermal vibrations can break coordinate bonds between calcium cations and silicon-oxygen framework on calcium-silicate nanofiller surface and make considerable calcium ions infiltrating void spaces within EP matrix, leading to comprehensive improvements of cohesive energy, thermal stability, and charge trapping ability in the calcium-silicate/EP nanocomposite. 2024-07-16T08:09:39Z 2024-07-16T08:09:39Z 2024 Journal Article Zhang, Y. & Sun, W. (2024). Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations. ECS Journal of Solid State Science and Technology, 13(5), 053001-. https://dx.doi.org/10.1149/2162-8777/ad423a 2162-8769 https://hdl.handle.net/10356/179037 10.1149/2162-8777/ad423a 5 13 053001 en ECS Journal of Solid State Science and Technology © 2024 The Electrochemical Society (“ECS”). Published on behalf of ECS by IOP Publishing Limited. All rights reserved.
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering
Epoxy resin
First-principles calculation
spellingShingle Engineering
Epoxy resin
First-principles calculation
Zhang, Yanyan
Sun, Weifeng
Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations
description Various analytical methods were employed to elucidate the effects of filling nano-calcium-silicate or nano-silica on the electronic property, water-uptake, and thermal stability of an amine-crosslinked epoxy (EP) polymer. Molecular-mixture models consisting of a nanofiller or several calcium ions and EP crosslinked macro-molecules were used to simulate local regions of nanofiller/matrix interface or ion-infiltrated matrix, calculating their density of electron-states by first-principles method to determine whether and how the nanofillers introduce charge traps into EP matrix. Calcium cations on nanofiller surface dissociate away from coordinating with silicon-oxygen tetrahedron and infiltrate into void spaces in EP matrix, leaving a larger free volume at filler/matrix interface than in matrix. Calcium cations dissolved in EP matrix are adsorbed in the low electrostatic potential region or coordinate with carbonyl groups in EP matrix and thus introduce a miniband of deep electron traps at energy levels >1 eV lower than conduction band minimum of the amine-crosslinked EP polymer. Even at room temperature, thermal vibrations can break coordinate bonds between calcium cations and silicon-oxygen framework on calcium-silicate nanofiller surface and make considerable calcium ions infiltrating void spaces within EP matrix, leading to comprehensive improvements of cohesive energy, thermal stability, and charge trapping ability in the calcium-silicate/EP nanocomposite.
author2 School of Electrical and Electronic Engineering
author_facet School of Electrical and Electronic Engineering
Zhang, Yanyan
Sun, Weifeng
format Article
author Zhang, Yanyan
Sun, Weifeng
author_sort Zhang, Yanyan
title Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations
title_short Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations
title_full Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations
title_fullStr Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations
title_full_unstemmed Charge-traps, thermal stability and water-uptakes of CaSiO3/EP and SiO2/EP nanocomposites from molecular simulations and first-principles calculations
title_sort charge-traps, thermal stability and water-uptakes of casio3/ep and sio2/ep nanocomposites from molecular simulations and first-principles calculations
publishDate 2024
url https://hdl.handle.net/10356/179037
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