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

Maarof, Saleha; Ali, Amgad Ahmed; Hashim, Abdul Manaf

doi:10.1016/j.matpr.2018.12.073

Cited by 3 publications

(2 citation statements)

References 17 publications

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“…Pure graphene FT-IR analysis for C-H bond appears at 3213 cm -1 in stretching vibration mode, C-H a skew-symmetric appears on 3199 cm -1 of a methylene group, methylene group appears at 1351cm -1 region of FT-IR spectrum approximately from 1349 cm -1 [28]. HCN gas molecule adsorbed C-N triple bond appear at 2096 is exactly agreement with, appear new region at wave number 3480 resulting from chemical adsorption and finally regions at (864-928) at weak intensity [29]. Figure (4) shows FT-IR spectra HCN gas molecule interacted with pure graphene materials [30].…”

Section: -4 Ft-ir Spectroscopysupporting

confidence: 64%

Investigation the ability of pure and Al-doped graphene nano materials to detect toxic gases using first principle study

Al-Aaraji¹,

Yaseen

Madlol³

et al. 2022

IOP Conf. Ser.: Earth Environ. Sci.

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In the present study, the density function theory (DFT) method was used to compute structural, electronic and spectroscopic properties for pure and aluminum (Al) doped graphene materials, 6-13G basis set and hybrid function B3LYP were used in the present study. The structural properties show that pure and Al-doped graphene materials have a plane surface, also all bond lengths are in agreement with experimental results. Energy gap calculation shows that pure and Al-doped graphene materials have having semiconductor nature. When hydro cyanide gas molecule will have interacted on the surface of pure and Al-doped graphene materials, properties belonging to the systems under study will change. The result shows that interaction of HCN gas molecule with Al-doped graphene material the surface will rise up, but in the pure system, the surface remains plane. Adsorption calculation shows that HCN gas molecule can interact with the surface of a system under study. high chemical adsorption appears at a distance 1 Å between the gas molecule and pure and Al-doped graphene materials. Increasing adsorption distance interaction strength will be decreased until reached 0.002 eV. Positive adsorption energy refers to the repulsion force between the gas molecule and the surface. Fourier transformation infrared radiation (FT-IR) spectroscopy has been used to point-free radicals for interacted systems. It is pointed to carbon groups such as C-C, C-H, C-N and C-Al, also results show that all wave numbers results are in agreement with previous reports. Appear cyanide radical is a sign of chemical adsorption between gas molecules and the surface of pure and Al-doped graphene materials.

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Section: -4 Ft-ir Spectroscopysupporting

confidence: 64%

Investigation the ability of pure and Al-doped graphene nano materials to detect toxic gases using first principle study

Al-Aaraji¹,

Yaseen

Madlol³

et al. 2022

IOP Conf. Ser.: Earth Environ. Sci.

View full text Add to dashboard Cite

show abstract

“…Pure graphene FT-IR analysis for C-H bond appears at 3213 cm -1 in stretching vibration mode, C-H a skewsymmetric appears on 3199 cm -1 of methylene group, methylene group appear at 1351cm -1 region of FT-IR spectrum approximately from 1349 cm -1 for study [27]. For CO adsorbed on surface of graphene ribbon appear new region in weak intensity is C-O-C at wave number 1239 cm -1 [28]. Resulting from contacted CO gas molecule with carbon atom in surface of graphene.…”

Section: -Ft-ir Spectrascopicmentioning

confidence: 95%

Investigation Ability of Two-Dimensional Nano Materials for Detection Toxic Gases

2021

IJETER

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In this study, pure graphene nano-ribbon were used to detect toxic gases under study, which are carbon monoxide, hydro cyanide and methane. The study focused on describing graphene nano-ribbons as sensors for these gases and their use in environmental applications. Quantitative computing methods have been used to calculate the properties of the ground state by density function theory (DFT) and the properties of the stationary state, it was computed by using the time-dependent Schrödinger equation. Ground-state calculations include geometric optimization, total energy, ionization potential, electron affinity, molecular orbit energies, energy gap, adsorption energy and infrared spectrum. Whereas, the time-dependent Schrödinger equation calculations included the UV-Visible spectrum calculations, in order to characterize them as detectors of toxic gases. It was found by studying the adsorption of pure graphene nano-ribbons is sensitive to carbon monoxide, clearly and higher than hydro cyanide and methane. Also, as a result of the chemical reaction, there is a clear effect on the values of the energy gap, the ionization potential, and other associated properties. The effect of the chemical reaction continues at an adsorption distance of 2 angstroms from the surface. As for the infrared radiation calculations, it showed that the appearance of free radicals of adsorbed gases on the surface of the nano-ribbons is a clear evidence of the occurrence of chemical reaction with high energy. Through the results, the calculations of the UV-visible spectrum showed a clear shift in the computed spectrum at the ranges of high-energy interaction (34.0385-22.3212) and (15.7433-3.3246) electron volts for both nano-ribbons.

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Effect of rejuvenating oil type on the synthesis and properties of alginate-based polynuclear capsules for asphalt self-healing

Concha

Arteaga-Pérez

Alpizar-Reyes

et al. 2022

Road Materials and Pavement Design

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

Cited by 3 publications

References 17 publications

Investigation the ability of pure and Al-doped graphene nano materials to detect toxic gases using first principle study

Investigation the ability of pure and Al-doped graphene nano materials to detect toxic gases using first principle study

Investigation Ability of Two-Dimensional Nano Materials for Detection Toxic Gases

Effect of rejuvenating oil type on the synthesis and properties of alginate-based polynuclear capsules for asphalt self-healing

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