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Print: ISSN 0914-4935
Online: ISSN 2435-0869
Sensors and Materials
is an international peer-reviewed open access journal to provide a forum for researchers working in multidisciplinary fields of sensing technology.
Online: ISSN 2435-0869
Sensors and Materials
is an international peer-reviewed open access journal to provide a forum for researchers working in multidisciplinary fields of sensing technology.
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Sensors and Materials
is covered by Science Citation Index Expanded (Clarivate Analytics), Scopus (Elsevier), and other databases.
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Sensors and Materials
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is covered by Science Citation Index Expanded (Clarivate Analytics), Scopus (Elsevier), and other databases.
Instructions to authors
English 日本語
Instructions for manuscript preparation
English 日本語
Template
English
Publisher
MYU K.K.
Sensors and Materials
1-23-3-303 Sendagi,
Bunkyo-ku, Tokyo 113-0022, Japan
Tel: 81-3-3827-8549
Fax: 81-3-3827-8547
MYU Research, a scientific publisher, seeks a native English-speaking proofreader with a scientific background. B.Sc. or higher degree is desirable. In-office position; work hours negotiable. Call 03-3827-8549 for further information.
MYU Research
(proofreading and recording)
MYU K.K.
(translation service)
The Art of Writing Scientific Papers
(How to write scientific papers)
(Japanese Only)
Sensors and Materials, Volume 31, Number 10(1) (2019)
Copyright(C) MYU K.K.
Copyright(C) MYU K.K.
|
pp. 3067-3073
S&M1993 Research Paper https://doi.org/10.18494/SAM.2019.2520 Published: October 18, 2019 Prediction of the Property of Colorimetric Sensor Array Based on Density Functional Theory [PDF] Haiyang Gu, Xingyi Huang, Quansheng Chen, Yanhui Sun, Chin Ping Tan, ZhaoJun Wei, and Riqin Lv (Received July 17, 2019; Accepted September 18, 2019) Keywords: colorimetric sensor array, density functional theory, volatile organic compounds, sensor design
The importance of a rapid, sensitive, and selective colorimetric sensor array (CSA) for the discrimination of a wide range of food quality attributes has been recognized in the food industry. Here, the density functional theory (DFT) method at the B3LYP/LANL2DZ level was used to analyze the molecular reactions between a CSA and volatile organic compounds (VOCs). The energy gaps for iron phthalocyanine (FePc) binding to VOCs show that FePc-O2 and FePc-N2 have relatively smaller energy gaps; this causes the process of FePc binding to O2 and N2 through more than one pathway. Because of the binding energy, FePc is sensitive to N2, followed by trimethylamine, propane, and acetone, whereas H2S, ethanol, and ethyl acetate may not be sensitive to FePc. We suggest that the DFT-based method is useful for the theoretical design of CSAs and perhaps other sensors containing metal phthalocyanine.
Corresponding author: Haiyang Gu  This work is licensed under a Creative Commons Attribution 4.0 International License. Cite this article Haiyang Gu, Xingyi Huang, Quansheng Chen, Yanhui Sun, Chin Ping Tan, ZhaoJun Wei, and Riqin Lv, Prediction of the Property of Colorimetric Sensor Array Based on Density Functional Theory, Sens. Mater., Vol. 31, No. 10, 2019, p. 3067-3073. |
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