Universiti Teknologi Malaysia Institutional Repository

Molecular structures of cooking palm oil in gas phase modelled by density functional theory

Maarof, Saleha and Ali, Amgad Ahmed and Hashim, Abdul Manaf (2019) Molecular structures of cooking palm oil in gas phase modelled by density functional theory. In: 2018 Nanotech Malaysia, 7 May 2018 through 9 May 2018, Universiti Teknologi Malaysia Kuala Lumpur, Malaysia.

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Official URL: http://dx.doi.org/10.1016/j.matpr.2018.12.073

Abstract

In recent year, there are several reports on the growth of carbon nanotube (CNT) and graphene using a natural source, namely cooking palm oil. However, the accurate geometry and composition of the palm oil molecules are rarely found in literature. In this article, a molecular model is proposed to predict the geometry and molecular structure of the cooking palm oil using density functional theory (DFT) in correlation with other quantum chemistry calculations. Such model is expected to help the researcher in the design of chemical reactions needed for the deposition carbon nanomaterials by chemical vapor deposition (CVD) or pyrolysis. The results of the computational analysis were validated and confirmed to be in good agreement with the measured Fourier transformed infrared (FTIR) and proton nuclear magnetic resonance (1H-NMR) spectra.

Item Type:Conference or Workshop Item (Paper)
Uncontrolled Keywords:cooking palm oil, density functional theory
Subjects:T Technology > TA Engineering (General). Civil engineering (General)
Divisions:Malaysia-Japan International Institute of Technology
ID Code:89634
Deposited By: Yanti Mohd Shah
Deposited On:22 Feb 2021 14:08
Last Modified:22 Feb 2021 14:08

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