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Water in Metal-Organic Frameworks: A...

Ghosh, Pritha.

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Water in Metal-Organic Frameworks: A Computational Study of Adsorption in Porous Materials in the Presence of Ambient Humidity.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Water in Metal-Organic Frameworks: A Computational Study of Adsorption in Porous Materials in the Presence of Ambient Humidity./
Author:	Ghosh, Pritha.
Description:	148 p.
Notes:	Source: Dissertation Abstracts International, Volume: 76-02(E), Section: B.
Contained By:	Dissertation Abstracts International76-02B(E).
Subject:	Chemical engineering. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3638171
ISBN:	9781321216905

Water in Metal-Organic Frameworks: A Computational Study of Adsorption in Porous Materials in the Presence of Ambient Humidity.
Ghosh, Pritha.

Water in Metal-Organic Frameworks: A Computational Study of Adsorption in Porous Materials in the Presence of Ambient Humidity. - 148 p.

Source: Dissertation Abstracts International, Volume: 76-02(E), Section: B.

Thesis (Ph.D.)--Northwestern University, 2014.

This item is not available from ProQuest Dissertations & Theses.

Metal-organic frameworks, or MOFs, are a class of porous crystalline materials renowned for their chemically tunable nature. In this work, molecular-level modeling is used to assess MOFs as potential adsorbents for a variety of applications where ambient humidity is present, such as toxic gas capture, nerve agent decomposition, and sensing via changes in proton conductivity. The concept of hydrophobicity in MOFs is explored from a number of angles. Classical simulation methods and quantum chemistry calculations are used to predict adsorption behavior and to shed light on experimentally observed phenomena.

ISBN: 9781321216905Subjects--Topical Terms:

560457
Chemical engineering.

Water in Metal-Organic Frameworks: A Computational Study of Adsorption in Porous Materials in the Presence of Ambient Humidity.
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100 1 $a Ghosh, Pritha. $3 3185097
245 1 0 $a Water in Metal-Organic Frameworks: A Computational Study of Adsorption in Porous Materials in the Presence of Ambient Humidity.
300 $a 148 p.
500 $a Source: Dissertation Abstracts International, Volume: 76-02(E), Section: B.
500 $a Adviser: Randall Q. Snurr.
502 $a Thesis (Ph.D.)--Northwestern University, 2014.
506 $a This item is not available from ProQuest Dissertations & Theses.
520 $a Metal-organic frameworks, or MOFs, are a class of porous crystalline materials renowned for their chemically tunable nature. In this work, molecular-level modeling is used to assess MOFs as potential adsorbents for a variety of applications where ambient humidity is present, such as toxic gas capture, nerve agent decomposition, and sensing via changes in proton conductivity. The concept of hydrophobicity in MOFs is explored from a number of angles. Classical simulation methods and quantum chemistry calculations are used to predict adsorption behavior and to shed light on experimentally observed phenomena.
520 $a Hydrophobic MOFs are attractive candidates for selective gas capture under ambient conditions, and in this work hydrophobic MOFs are examined for two particular applications: ammonia capture and CO2 capture. In the first study, GCMC simulations are used to evaluate a set of three hydrophobic MOFs for ammonia capture at three humidity conditions: 0% relative humdity (RH), 36% RH, and 80% RH. In the second study, GCMC simulations predict the CO2 loading in a hydrophobic fluorinated MOF at 80% RH, which is the humidity of flue gas. In both of these studies, results demonstrate that hydrophobic MOFs are equally capable of capturing the target adsorbate under humid or dry conditions. In related work, water adsorption behavior is investigated for a fairly hydrophilic Zr MOF, and it is revealed that missing linker defects engender hydrophilicity in this framework. An ideal, defect-free version of this Zr MOF demonstrates hydrophobic behavior. Additionally, perfluoroalkane adsorption is predicted in a related material, a faujasite-type zeolite, and the results suggest the presence of co-adsorbed water molecules.
520 $a MOFs with coordinated solvent molecules can be used as catalysts and novel chemical sensors. In this work, quantum chemistry calculations are used to study the interaction of a nerve agent simulant with a Zr MOF node. Results indicate that it is favorable for a water molecule on the node to be replaced by the nerve agent simulant. In a separate study, proton conductivity in two sets of isostructural MOFs is investigated through quantum chemistry calculations. The deprotonation of solvent molecules coordinated to each set of MOFs is quantified in an effort to understand the proton conductive nature of these materials.
590 $a School code: 0163.
650 4 $a Chemical engineering. $3 560457
650 4 $a Physical chemistry. $3 1981412
650 4 $a Materials science. $3 543314
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710 2 $a Northwestern University. $b Chemical and Biological Engineering. $3 1023594
773 0 $t Dissertation Abstracts International $g 76-02B(E).
790 $a 0163
791 $a Ph.D.
792 $a 2014
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3638171