東華大學圖書館 |

語系: 繁體中文

說明(常見問題)

回圖書館首頁

手機版館藏查詢

登入

回首頁

切換: 標籤 | MARC模式 | ISBD

Chemical and Physical Interfacial Pr...

Wan, Zhengyi.

FindBook

Google Book

Amazon

博客來

Chemical and Physical Interfacial Processes Underlying Environmental Water.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Chemical and Physical Interfacial Processes Underlying Environmental Water./
作者:	Wan, Zhengyi.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2023,
面頁冊數:	149 p.
附註:	Source: Dissertations Abstracts International, Volume: 85-03, Section: A.
Contained By:	Dissertations Abstracts International85-03A.
標題:	Chemistry. -
電子資源:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30569775
ISBN:	9798380388542

Chemical and Physical Interfacial Processes Underlying Environmental Water.
Wan, Zhengyi.

Chemical and Physical Interfacial Processes Underlying Environmental Water. - Ann Arbor : ProQuest Dissertations & Theses, 2023 - 149 p.

Source: Dissertations Abstracts International, Volume: 85-03, Section: A.

Thesis (Ph.D.)--University of Pennsylvania, 2023.

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

Understanding physical and chemical processes at a molecular level is crucial for identifying root causes of environmental problems and in developing innovative solutions for a sustainable environment. For example, understanding the physical principles underlying desalination processes can lead to more efficient and sustainable water treatment technologies. Similarly, studying chemical reactions involved in ozone depletion can help improve our understanding of this chemistry behind the process, and inform better chemical strategies to protect the ozone layer. By using advanced computational techniques, including high level quantum chemical methods, classical molecular dynamics simulations and ab initio molecular dynamics simulations, the chemical and physical interfacial processes involved in environmental sustainability can be investigated systematically. This thesis explores the chemical and physical interfacial processes fundamental to desalination and ozone depletion chemistry. Enhanced sampling methods such as umbrella sampling and metadynamics are used understand the energy requirements of the processes, as aided by free energy profiles. Additionally, further analysis is conducted to study the effects of intermolecular interactions, hydration number, and forces in the systems on these interfacial processes. Studies from this thesis yield several important results: (1) an understanding of the anomalous behavior of water flow through narrow-diameter carbon nanotubes (CNTs) caused by cross-CNT-orifice hydrogen bonds; (2) an understanding of the effects of the dipole moment of nanopore rims on water desalination and the underlying mechanism; (3) an understanding of the reactive uptake of chlorine nitrate (ClONO2) at the air-water interface and near-barrierless reversible hydrolysis of ClONO2; (4) a molecular-level insight into the formation of Cl2O resulting from ClONO2 exposure to the interface of cloud droplet surfaces and the ensuring reaction between ClONO2 and HOCl on cloud droplet surfaces; and (5) an understanding of the catalytic decomposition of NH2NOx (x=1,2) at the air-water interface and the molecular mechanisms involved. By studying these physical and chemical processes, we have uncovered the fundamental molecular interactions and chemical processes to explain anomalous and observed chemical behavior of interacting chemical systems at interfaces.

ISBN: 9798380388542Subjects--Topical Terms:

516420
Chemistry.
Subjects--Index Terms:

Chemical processes

Chemical and Physical Interfacial Processes Underlying Environmental Water.
LDR:03624nmm a2200385 4500 001 2393819
005 20240604073600.5
006 m o d
007 cr#unu||||||||
008 251215s2023 ||||||||||||||||| ||eng d
020 $a 9798380388542
035 $a (MiAaPQ)AAI30569775
035 $a AAI30569775
040 $a MiAaPQ $c MiAaPQ
100 1 $a Wan, Zhengyi. $3 3763296
245 1 0 $a Chemical and Physical Interfacial Processes Underlying Environmental Water.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2023
300 $a 149 p.
500 $a Source: Dissertations Abstracts International, Volume: 85-03, Section: A.
500 $a Advisor: Francisco, Joseph S.
502 $a Thesis (Ph.D.)--University of Pennsylvania, 2023.
506 $a This item must not be sold to any third party vendors.
520 $a Understanding physical and chemical processes at a molecular level is crucial for identifying root causes of environmental problems and in developing innovative solutions for a sustainable environment. For example, understanding the physical principles underlying desalination processes can lead to more efficient and sustainable water treatment technologies. Similarly, studying chemical reactions involved in ozone depletion can help improve our understanding of this chemistry behind the process, and inform better chemical strategies to protect the ozone layer. By using advanced computational techniques, including high level quantum chemical methods, classical molecular dynamics simulations and ab initio molecular dynamics simulations, the chemical and physical interfacial processes involved in environmental sustainability can be investigated systematically. This thesis explores the chemical and physical interfacial processes fundamental to desalination and ozone depletion chemistry. Enhanced sampling methods such as umbrella sampling and metadynamics are used understand the energy requirements of the processes, as aided by free energy profiles. Additionally, further analysis is conducted to study the effects of intermolecular interactions, hydration number, and forces in the systems on these interfacial processes. Studies from this thesis yield several important results: (1) an understanding of the anomalous behavior of water flow through narrow-diameter carbon nanotubes (CNTs) caused by cross-CNT-orifice hydrogen bonds; (2) an understanding of the effects of the dipole moment of nanopore rims on water desalination and the underlying mechanism; (3) an understanding of the reactive uptake of chlorine nitrate (ClONO2) at the air-water interface and near-barrierless reversible hydrolysis of ClONO2; (4) a molecular-level insight into the formation of Cl2O resulting from ClONO2 exposure to the interface of cloud droplet surfaces and the ensuring reaction between ClONO2 and HOCl on cloud droplet surfaces; and (5) an understanding of the catalytic decomposition of NH2NOx (x=1,2) at the air-water interface and the molecular mechanisms involved. By studying these physical and chemical processes, we have uncovered the fundamental molecular interactions and chemical processes to explain anomalous and observed chemical behavior of interacting chemical systems at interfaces.
590 $a School code: 0175.
650 4 $a Chemistry. $3 516420
650 4 $a Computational chemistry. $3 3350019
650 4 $a Sustainability. $3 1029978
653 $a Chemical processes
653 $a Physical interfacial processes
653 $a Environmental problems
653 $a Air-water interface
690 $a 0485
690 $a 0219
690 $a 0640
710 2 $a University of Pennsylvania. $b Chemistry. $3 2096482
773 0 $t Dissertations Abstracts International $g 85-03A.
790 $a 0175
791 $a Ph.D.
792 $a 2023
793 $a English
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30569775