THE STRUCTURAL PROPERTIES AND VIBRATIONAL BEHAVIOR OF PHYSISORBED CARBON NANOTUBES WITH FLAVIN MONONUCLEOTIDE BIOMOLECULE IN WATER USING MOLECULAR DYNAMICS SIMULATION

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AJORI SHAHRAM; ANSARI KHALKHALI REZA; DARVIZEH MANSOUR

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Journal: Modares Mechanical Engineering Year:2016 | Volume:16 | Issue:1 Page(s): 144-150

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Title

THE STRUCTURAL PROPERTIES AND VIBRATIONAL BEHAVIOR OF PHYSISORBED CARBON NANOTUBES WITH FLAVIN MONONUCLEOTIDE BIOMOLECULE IN WATER USING MOLECULAR DYNAMICS SIMULATION

Author(s)

AJORI SHAHRAM | ANSARI KHALKHALI REZA | DARVIZEH MANSOUR | Issue Writer Certificate

Keywords

VIBRATIONQ2

STRUCTURAL PROPERTIESQ2

CARBON NANOTUBEQ1

PHYSICAL ADSORPTIONQ1

MOLECULAR DYNAMICS SIMULATIONQ2

Abstract

Using MOLECULAR DYNAMICS SIMULATIONs, the STRUCTURAL PROPERTIES and VIBRATIONal behavior of single- and double-walled CARBON NANOTUBEs (CNTs) under PHYSICAL ADSORPTION (functionalization) of Flavin Mononucleotide (FMN) biomolecule are analyzed and the effects of different boundary conditions, the weight percentage of FMN, radius and number of walls on the natural frequency are investigated. As the functionalized nanotubes mainly operate in aqueous environment, two different simulation environments, i.e. vacuum and aqueous environments, are considered. Considering the STRUCTURAL PROPERTIES, increasing the weight percentage of FMN biomolecules results in linearly increasing the gyration radius. Also, it is observed that presence of water molecules expands the distribution of FMN molecules wrapped around CNTs compared to that of FMN molecules in vacuum. It is demonstrated that functionalization reduces the frequency of CNTs, depending on their boundary conditions in vacuum which is more considerable for fully clamped (CC) boundary conditions. Performing the simulations in aqueous environments demonstrates that, in the case of clamped-free (CF) boundary conditions, the frequency increases unlike that of CNTs with fully clamped and fully simply supported boundary conditions. The value of frequency shift increases by raising the weight percentage of FMN biomolecule. Moreover, it is observed that the frequency shifts of SWCNTs with bigger radius are more considerable, whereas the sensitivity of frequency shift to the weight percentage of FMN biomolecule reduces and this is more pronounced as the simulation environment is aqueous.

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APA: Copy

AJORI, SHAHRAM, ANSARI KHALKHALI, REZA, & DARVIZEH, MANSOUR. (2016). THE STRUCTURAL PROPERTIES AND VIBRATIONAL BEHAVIOR OF PHYSISORBED CARBON NANOTUBES WITH FLAVIN MONONUCLEOTIDE BIOMOLECULE IN WATER USING MOLECULAR DYNAMICS SIMULATION. MODARES MECHANICAL ENGINEERING, 16(1), 144-150. SID. https://sid.ir/paper/178445/en

Vancouver: Copy

AJORI SHAHRAM, ANSARI KHALKHALI REZA, DARVIZEH MANSOUR. THE STRUCTURAL PROPERTIES AND VIBRATIONAL BEHAVIOR OF PHYSISORBED CARBON NANOTUBES WITH FLAVIN MONONUCLEOTIDE BIOMOLECULE IN WATER USING MOLECULAR DYNAMICS SIMULATION. MODARES MECHANICAL ENGINEERING[Internet]. 2016;16(1):144-150. Available from: https://sid.ir/paper/178445/en

IEEE: Copy

SHAHRAM AJORI, REZA ANSARI KHALKHALI, and MANSOUR DARVIZEH, “THE STRUCTURAL PROPERTIES AND VIBRATIONAL BEHAVIOR OF PHYSISORBED CARBON NANOTUBES WITH FLAVIN MONONUCLEOTIDE BIOMOLECULE IN WATER USING MOLECULAR DYNAMICS SIMULATION,” MODARES MECHANICAL ENGINEERING, vol. 16, no. 1, pp. 144–150, 2016, [Online]. Available: https://sid.ir/paper/178445/en

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