Equilibrium molecular dynamics modeling of diffussion and adsorption of fluids in armchair single walled carbon-nanotube

Kio Michael, Nikolaos Asproulis, Laszlo Konozsy, Drikakis Dimitris

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The aim of this paper is to study adsorption and diffusion of gases and liquids especially Argon and Carbon-dioxide in single walled carbonnanotube at room temeperature using equilibrium molecular dynamic simulation. The simulation domain is developed by the large atomic/molecular massively parallel simulator (LAMMPS). The domain consists of a simulation box of volume 100 x 100 x 100 A having periodic boundary conditions at the x. y and z direction.The adsorption and diffusion of different chiral- ity of carbonnanotubes are reported. The Molecular Dynamics Simulation (MD) result shows that single walled carbonnanotube have affinity to attract carbon dioxide to itself than argon, with argon acting as a catalyst for adsorption of more C02 confirming a high adsorption at higher loading. The highest adsorption and diffussion inside the Single-walled carbon-naotube (SWCNT) was determined at certain loading and temperature. The SWCNT is as-sumed to be rigid due to the fact that, flexibility is insignificant and can increase computational time. This study will bring about a better understanding of storage and filtering of gases in SWCNTs and so leading its usefullness in applications such as gasification for jet engines, Co2 removal in the international space station, desalination for water systems, air purification, longer space batteries and enhanced oil recovery.

Original languageEnglish
Title of host publication65th International Astronautical Congress 2014, IAC 2014
Subtitle of host publicationOur World Needs Space
PublisherInternational Astronautical Federation, IAF
Pages6248-6251
Number of pages4
ISBN (Electronic)9781634399869
Publication statusPublished - 2014
Externally publishedYes
Event65th International Astronautical Congress 2014: Our World Needs Space, IAC 2014 - Toronto, Canada
Duration: 29 Sept 20143 Oct 2014

Publication series

NameProceedings of the International Astronautical Congress, IAC
Volume9
ISSN (Print)0074-1795

Conference

Conference65th International Astronautical Congress 2014: Our World Needs Space, IAC 2014
Country/TerritoryCanada
CityToronto
Period29/09/143/10/14

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