THE STUDY OF EQUILIBRIUM PROPERTIES OF PURE AND BORON-DOPED CARBON NANOTUBES IN WATER BY USING MOLECULAR SIMULATION WITH MOLECULAR DYNAMIC AND MONTE CARLO METHODS

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GASEMNEJAD ESFAHLAN MOHAMMAD

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Journal: THE APPLICATION OF CHEMISTRY IN ENVIRONMENT Year:2010 | Volume:1 | Issue:2 Page(s): 9-13

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Title

THE STUDY OF EQUILIBRIUM PROPERTIES OF PURE AND BORON-DOPED CARBON NANOTUBES IN WATER BY USING MOLECULAR SIMULATION WITH MOLECULAR DYNAMIC AND MONTE CARLO METHODS

Author(s)

GASEMNEJAD ESFAHLAN MOHAMMAD | Issue Writer Certificate

Keywords

DOPED CARBON NANOTUBESQ3

MOLECULAR SIMULATIONQ3

MONTE CARLO METHODQ3

WATER SOLVENTQ3

BORON ATOMQ3

HYDROPHOBICITY AND HYDROPHILICITYQ3

SPC WATERQ3

RDFQ3

Abstract

In this article the equilibrium properties of pure and DOPED CARBON NANOTUBES in various condition by MOLECULAR SIMULATION method was investigated. The carbon nanotube has exclusive thermodynamic properties that whit adding other atoms for example boron, thispropertiesare changed. MOLECULAR SIMULATION method is useful tools to investigate the thermodynamic properties at nanoscale. Equilibrium property of DOPED CARBON NANOTUBES in WATER SOLVENT is exclusive properties of this system. Water is someone important and applicable solvent that many investigations for this exclusive property are done. abilty for creating hydrogen bonding give exclusive properties.By using of MOLECULAR SIMULATION software in MONTE CARLO METHOD and radial distribution function for carbon and BORON ATOMs in nanotubes and oxygen and hydrogen atoms in water, hydrophobicity and hydrophilicity of these nanotubes investigated. Monte Carlo simulation done by Mcccs Towhee software and Molecular dynamic done by DL-POLY software. spc model selected for water molecule. Radial distribution function (RDF) which is important in the theory of simple fluids (gases and liquids) because many thermodynamic quantities can be determined from it, used for pure and DOPED CARBON NANOTUBES. MOPAC quantum chemistry software used for charge distribution in nanotubes.

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APA: Copy

GASEMNEJAD ESFAHLAN, MOHAMMAD. (2010). THE STUDY OF EQUILIBRIUM PROPERTIES OF PURE AND BORON-DOPED CARBON NANOTUBES IN WATER BY USING MOLECULAR SIMULATION WITH MOLECULAR DYNAMIC AND MONTE CARLO METHODS. THE APPLICATION OF CHEMISTRY IN ENVIRONMENT, 1(2), 9-13. SID. https://sid.ir/paper/236319/en

Vancouver: Copy

GASEMNEJAD ESFAHLAN MOHAMMAD. THE STUDY OF EQUILIBRIUM PROPERTIES OF PURE AND BORON-DOPED CARBON NANOTUBES IN WATER BY USING MOLECULAR SIMULATION WITH MOLECULAR DYNAMIC AND MONTE CARLO METHODS. THE APPLICATION OF CHEMISTRY IN ENVIRONMENT[Internet]. 2010;1(2):9-13. Available from: https://sid.ir/paper/236319/en

IEEE: Copy

MOHAMMAD GASEMNEJAD ESFAHLAN, “THE STUDY OF EQUILIBRIUM PROPERTIES OF PURE AND BORON-DOPED CARBON NANOTUBES IN WATER BY USING MOLECULAR SIMULATION WITH MOLECULAR DYNAMIC AND MONTE CARLO METHODS,” THE APPLICATION OF CHEMISTRY IN ENVIRONMENT, vol. 1, no. 2, pp. 9–13, 2010, [Online]. Available: https://sid.ir/paper/236319/en

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