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A Molecular Dynamics Study of Structural Modifications of Perarylphosphonium Based Ionic Liquids on the Melting Point.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	A Molecular Dynamics Study of Structural Modifications of Perarylphosphonium Based Ionic Liquids on the Melting Point./
作者:	Anderson, Johnathan.
面頁冊數:	1 online resource (143 pages)
附註:	Source: Masters Abstracts International, Volume: 84-10.
Contained By:	Masters Abstracts International84-10.
標題:	Chemical engineering. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30417464click for full text (PQDT)
ISBN:	9798379415341

A Molecular Dynamics Study of Structural Modifications of Perarylphosphonium Based Ionic Liquids on the Melting Point.
Anderson, Johnathan.

A Molecular Dynamics Study of Structural Modifications of Perarylphosphonium Based Ionic Liquids on the Melting Point. - 1 online resource (143 pages)

Source: Masters Abstracts International, Volume: 84-10.

Thesis (M.S.)--University of South Alabama, 2023.

Includes bibliographical references

Several perarylphosphonium based mesothermal ionic liquids (ILs) have been shown to be stable at high temperatures for prolonged periods of time and with high heat capacities making them good candidates for use in many processes such as usage as a heat transfer fluid, as an absorbent for separation of aromatics from aliphatic, and as a solvent for high temperature reactions. Many, however, have melting points above 100ºC, limiting their use. Recently, it was shown that the melting point of an IL can be lowered by simply increasing the dipole moment of the cation or by structurally rigidifying the cations movement with a carbon-to-carbon bond, preventing efficient crystal packing. The applicability of the dipole adjustment to additional anions of different sizes: BF4, PF6, NTf2, and BETI and the cause for the structural alteration melting point change needs to be investigated. To do this several ILs were synthesized, their melting points determined, and their crystal structures obtained. Using molecular dynamics, the melting process of these crystals were simulated, and several molecular dynamic tools were used to analyze the intermolecular energy changes. This allows for the key interaction changes to be determined and allows for a better understanding of how the melting point changes occur, to predict if these modifications are useful for similar compounds.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2023

Mode of access: World Wide Web

ISBN: 9798379415341Subjects--Topical Terms:

560457
Chemical engineering.
Subjects--Index Terms:

Ionic liquidsIndex Terms--Genre/Form:

542853
Electronic books.

A Molecular Dynamics Study of Structural Modifications of Perarylphosphonium Based Ionic Liquids on the Melting Point.
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245 1 2 $a A Molecular Dynamics Study of Structural Modifications of Perarylphosphonium Based Ionic Liquids on the Melting Point.
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500 $a Includes supplementary digital materials.
500 $a Advisor: Rabideau, Brooks.
502 $a Thesis (M.S.)--University of South Alabama, 2023.
504 $a Includes bibliographical references
520 $a Several perarylphosphonium based mesothermal ionic liquids (ILs) have been shown to be stable at high temperatures for prolonged periods of time and with high heat capacities making them good candidates for use in many processes such as usage as a heat transfer fluid, as an absorbent for separation of aromatics from aliphatic, and as a solvent for high temperature reactions. Many, however, have melting points above 100ºC, limiting their use. Recently, it was shown that the melting point of an IL can be lowered by simply increasing the dipole moment of the cation or by structurally rigidifying the cations movement with a carbon-to-carbon bond, preventing efficient crystal packing. The applicability of the dipole adjustment to additional anions of different sizes: BF4, PF6, NTf2, and BETI and the cause for the structural alteration melting point change needs to be investigated. To do this several ILs were synthesized, their melting points determined, and their crystal structures obtained. Using molecular dynamics, the melting process of these crystals were simulated, and several molecular dynamic tools were used to analyze the intermolecular energy changes. This allows for the key interaction changes to be determined and allows for a better understanding of how the melting point changes occur, to predict if these modifications are useful for similar compounds.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2023
538 $a Mode of access: World Wide Web
650 4 $a Chemical engineering. $3 560457
650 4 $a Computational chemistry. $3 3350019
650 4 $a Physical chemistry. $3 1981412
653 $a Ionic liquids
653 $a Molecular dynamics
653 $a Thermally stable
653 $a High temperatures
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690 $a 0219
690 $a 0494
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710 2 $a University of South Alabama. $b College of Engineering. $3 3427774
773 0 $t Masters Abstracts International $g 84-10.
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30417464 $z click for full text (PQDT)