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Gas Adsorption in Carbon Nanohorns: ...

Petucci, Justin M.

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Gas Adsorption in Carbon Nanohorns: Equilibrium and Kinetics.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Gas Adsorption in Carbon Nanohorns: Equilibrium and Kinetics./
Author:	Petucci, Justin M.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2020,
Description:	162 p.
Notes:	Source: Dissertations Abstracts International, Volume: 82-03, Section: B.
Contained By:	Dissertations Abstracts International82-03B.
Subject:	Physics. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27998315
ISBN:	9798664793307

Gas Adsorption in Carbon Nanohorns: Equilibrium and Kinetics.
Petucci, Justin M.

Gas Adsorption in Carbon Nanohorns: Equilibrium and Kinetics. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 162 p.

Source: Dissertations Abstracts International, Volume: 82-03, Section: B.

Thesis (Ph.D.)--University of Denver, 2020.

This item must not be sold to any third party vendors.

A study of gas adsorption has been carried out with the focus of better understanding the relationships between the individual properties of the adsorbent/adsorbate (e.g. material structure, interactions, gas size and shape, etc.) and the overall adsorptive properties of the combined system (e.g. capacity, binding strength, equilibration time, etc.) as a function of thermodynamical variables. This is useful from the perspective of a comprehensive and fundamental understanding as well as for practical applications. The equilibrium regime of adsorption on carbon nanostructure materials (nanohorns, nanotubes, and graphite) is investigated using molecular statics (MS) and grand canonical monte carlo (GCMC) methods for a variety of gas species (carbon dioxide, ethane, argon, etc.). Through the controlled variation and comparison of these simulations, interaction and structural models are developed to help interpret and understand experimental observations. For the case of the adsorption of ethane on closed carbon nanohorns, the lack of distinct features in the adsorption data was found to be a result of binding on exterior sites of the aggregate as well as the increased degrees of freedom of the molecular species. The isosteric heat of adsorption of carbon dioxide on both carbon nanotubes and nanohorns has been experimentally shown to trend through a minimum before approaching the bulk value, which contradicts what is observed for all other adsorbate species. Here it is shown that carbon dioxide's unique behavior is due to the increased gas-gas interactions which are present due to its quadrupole moment. In order to study the effect of complex geometries and inhomogeneous interaction profiles in the kinetic regime, such as those present in carbon nanohorns, a general 3D on-lattice KMC modelling scheme was developed. A lattice model for carbon nanohorns was developed within this scheme and preliminary calculations show the variation of binding energy along the length of the pore serves to reduce the time to reach equilibrium as well as causes higher site occupancy near the bottom of the pore.

ISBN: 9798664793307Subjects--Topical Terms:

516296
Physics.
Subjects--Index Terms:

Adsorption

Gas Adsorption in Carbon Nanohorns: Equilibrium and Kinetics.
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245 1 0 $a Gas Adsorption in Carbon Nanohorns: Equilibrium and Kinetics.
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300 $a 162 p.
500 $a Source: Dissertations Abstracts International, Volume: 82-03, Section: B.
500 $a Advisor: Calbi, M. Mercedes.
502 $a Thesis (Ph.D.)--University of Denver, 2020.
506 $a This item must not be sold to any third party vendors.
520 $a A study of gas adsorption has been carried out with the focus of better understanding the relationships between the individual properties of the adsorbent/adsorbate (e.g. material structure, interactions, gas size and shape, etc.) and the overall adsorptive properties of the combined system (e.g. capacity, binding strength, equilibration time, etc.) as a function of thermodynamical variables. This is useful from the perspective of a comprehensive and fundamental understanding as well as for practical applications. The equilibrium regime of adsorption on carbon nanostructure materials (nanohorns, nanotubes, and graphite) is investigated using molecular statics (MS) and grand canonical monte carlo (GCMC) methods for a variety of gas species (carbon dioxide, ethane, argon, etc.). Through the controlled variation and comparison of these simulations, interaction and structural models are developed to help interpret and understand experimental observations. For the case of the adsorption of ethane on closed carbon nanohorns, the lack of distinct features in the adsorption data was found to be a result of binding on exterior sites of the aggregate as well as the increased degrees of freedom of the molecular species. The isosteric heat of adsorption of carbon dioxide on both carbon nanotubes and nanohorns has been experimentally shown to trend through a minimum before approaching the bulk value, which contradicts what is observed for all other adsorbate species. Here it is shown that carbon dioxide's unique behavior is due to the increased gas-gas interactions which are present due to its quadrupole moment. In order to study the effect of complex geometries and inhomogeneous interaction profiles in the kinetic regime, such as those present in carbon nanohorns, a general 3D on-lattice KMC modelling scheme was developed. A lattice model for carbon nanohorns was developed within this scheme and preliminary calculations show the variation of binding energy along the length of the pore serves to reduce the time to reach equilibrium as well as causes higher site occupancy near the bottom of the pore.
590 $a School code: 0061.
650 4 $a Physics. $3 516296
650 4 $a Chemistry. $3 516420
650 4 $a Nanoscience. $3 587832
653 $a Adsorption
653 $a Carbon nanohorns
653 $a Carbon nanotubes
653 $a Isosteric heat
653 $a Isotherms
653 $a Monte Carlo
690 $a 0605
690 $a 0565
690 $a 0485
710 2 $a University of Denver. $b Physics and Astronomy. $3 3545038
773 0 $t Dissertations Abstracts International $g 82-03B.
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792 $a 2020
793 $a English
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