東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Density Functional Theory for Confin...

Liu, Kun.

Linked to FindBook

Google Book

Amazon

博客來

Density Functional Theory for Confined Electrolytes: Phase Behavior, Interfacial Phenomena and Application to Capacitive Energy Storage.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Density Functional Theory for Confined Electrolytes: Phase Behavior, Interfacial Phenomena and Application to Capacitive Energy Storage./
Author:	Liu, Kun.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
Description:	168 p.
Notes:	Source: Dissertations Abstracts International, Volume: 80-12, Section: B.
Contained By:	Dissertations Abstracts International80-12B.
Subject:	Chemical engineering. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13808298
ISBN:	9781392170618

Density Functional Theory for Confined Electrolytes: Phase Behavior, Interfacial Phenomena and Application to Capacitive Energy Storage.
Liu, Kun.

Density Functional Theory for Confined Electrolytes: Phase Behavior, Interfacial Phenomena and Application to Capacitive Energy Storage. - Ann Arbor : ProQuest Dissertations & Theses, 2019 - 168 p.

Source: Dissertations Abstracts International, Volume: 80-12, Section: B.

Thesis (Ph.D.)--University of California, Riverside, 2019.

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

Electric Double Layer Capacitor (EDLC) is a very promising candidate for the next generation energy storage device. The breakthroughs in developing novel electrode and/or electrolyte material in experiments have greatly improve the energy density and kinetics in EDLC, which usually limits the application of EDLC. Meanwhile, theory, modeling and simulation can effectively complement experimental efforts and can provide insight into mechanisms, predict trend, identify new material and guide experiments. Among different methodologies, Classical Density Functional Theory is a versatile and efficient tool to study interfacial phenomena and phase behavior in confined fluid, which is critical important for the fundamental understanding of EDLCs. In this thesis, CDFT will be applied to study several important topics in capacitive energy storage, including electrolyte composition, charge storage mechanisms and wettability of non-aqueous electrolyte to porous material.We first explored how the electrolyte composition will influence the capacitive energy storage in the EDLC. We applied coarse grained model for the electrolyte consisting of ionic liquid and a small amount of chemical, which can be regarded as either additives or impurities. The effect of dipole moment, particle size, and binding energy on the capacitive curve was discussed. Then, we examined the idea of improving the energy storage by creating ionophobic environment in the pore. Different charge storage mechanisms were found, and the theoretical predictions showed that creating an ionophobic environment at low voltage was beneficial for the energy storage. This can be achieved by adding additives that have lower transfer energy into the electrolyte. Last, we discussed the importance of pore wettability to the energy storage in porous material. We showed the capillary evaporation of electrolyte may occur in the subnanometer pores and demonstrated that the accessibility of micropores depends not only on the ionic diameters but also on their wetting behavior intrinsically related the vapor-liquid or liquid-liquid phase separation of the bulk ionic systems. We hope the fundamental insights gained in this thesis work will help people to understand the complex physical process in EDLC and to better design systems to realize their full potentials.

ISBN: 9781392170618Subjects--Topical Terms:

560457
Chemical engineering.
Subjects--Index Terms:

Electric Double Layer Capacitor

Density Functional Theory for Confined Electrolytes: Phase Behavior, Interfacial Phenomena and Application to Capacitive Energy Storage.
LDR:03571nmm a2200349 4500 001 2273610
005 20201109124815.5
008 220629s2019 ||||||||||||||||| ||eng d
020 $a 9781392170618
035 $a (MiAaPQ)AAI13808298
035 $a (MiAaPQ)ucr:13686
035 $a AAI13808298
040 $a MiAaPQ $c MiAaPQ
100 1 $a Liu, Kun. $3 3451383
245 1 0 $a Density Functional Theory for Confined Electrolytes: Phase Behavior, Interfacial Phenomena and Application to Capacitive Energy Storage.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2019
300 $a 168 p.
500 $a Source: Dissertations Abstracts International, Volume: 80-12, Section: B.
500 $a Publisher info.: Dissertation/Thesis.
500 $a Advisor: Wu, Jianzhong.
502 $a Thesis (Ph.D.)--University of California, Riverside, 2019.
506 $a This item must not be sold to any third party vendors.
520 $a Electric Double Layer Capacitor (EDLC) is a very promising candidate for the next generation energy storage device. The breakthroughs in developing novel electrode and/or electrolyte material in experiments have greatly improve the energy density and kinetics in EDLC, which usually limits the application of EDLC. Meanwhile, theory, modeling and simulation can effectively complement experimental efforts and can provide insight into mechanisms, predict trend, identify new material and guide experiments. Among different methodologies, Classical Density Functional Theory is a versatile and efficient tool to study interfacial phenomena and phase behavior in confined fluid, which is critical important for the fundamental understanding of EDLCs. In this thesis, CDFT will be applied to study several important topics in capacitive energy storage, including electrolyte composition, charge storage mechanisms and wettability of non-aqueous electrolyte to porous material.We first explored how the electrolyte composition will influence the capacitive energy storage in the EDLC. We applied coarse grained model for the electrolyte consisting of ionic liquid and a small amount of chemical, which can be regarded as either additives or impurities. The effect of dipole moment, particle size, and binding energy on the capacitive curve was discussed. Then, we examined the idea of improving the energy storage by creating ionophobic environment in the pore. Different charge storage mechanisms were found, and the theoretical predictions showed that creating an ionophobic environment at low voltage was beneficial for the energy storage. This can be achieved by adding additives that have lower transfer energy into the electrolyte. Last, we discussed the importance of pore wettability to the energy storage in porous material. We showed the capillary evaporation of electrolyte may occur in the subnanometer pores and demonstrated that the accessibility of micropores depends not only on the ionic diameters but also on their wetting behavior intrinsically related the vapor-liquid or liquid-liquid phase separation of the bulk ionic systems. We hope the fundamental insights gained in this thesis work will help people to understand the complex physical process in EDLC and to better design systems to realize their full potentials.
590 $a School code: 0032.
650 4 $a Chemical engineering. $3 560457
653 $a Electric Double Layer Capacitor
653 $a Ionophobic environment
653 $a Pore wettability
690 $a 0542
710 2 $a University of California, Riverside. $b Chemical and Environmental Engineering. $3 1674133
773 0 $t Dissertations Abstracts International $g 80-12B.
790 $a 0032
791 $a Ph.D.
792 $a 2019
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13808298