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Characterization of Nanoporous Materials and Computational Study for Water Adsorption-Related Applications.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Characterization of Nanoporous Materials and Computational Study for Water Adsorption-Related Applications./
作者:	Datar, Archit.
面頁冊數:	1 online resource (183 pages)
附註:	Source: Dissertations Abstracts International, Volume: 84-11, Section: B.
Contained By:	Dissertations Abstracts International84-11B.
標題:	Chemical engineering. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30540986click for full text (PQDT)
ISBN:	9798379523275

Characterization of Nanoporous Materials and Computational Study for Water Adsorption-Related Applications.
Datar, Archit.

Characterization of Nanoporous Materials and Computational Study for Water Adsorption-Related Applications. - 1 online resource (183 pages)

Source: Dissertations Abstracts International, Volume: 84-11, Section: B.

Thesis (Ph.D.)--The Ohio State University, 2021.

Includes bibliographical references

Nanoporous materials have the potential to be at the heart of several energy- and environment-related technologies which could be deployed to mitigate global challenges such as global warming and water shortages. Progress in their synthesis techniques have allowed the development of high performing materials with interesting properties such as large surface areas and high tunability, among others. This progress has also resulted in a large materials space with thousands of potential candidates for any given application. Consequently, experimental synthesis and testing of each material for a given application can become impracticable and computational approaches to study these materials can efficiently provide answers and insights. In this work, we have focused on two such areas where our computational studies have enabled useful insights for accelerating materials discovery. First, we have employed computational approaches to characterize the surface area of materials which is a critical property to predict adsorption performance in separations and storage applications. We have thoroughly investigated the current state-of-the-art method--the BET method--to systematically identify its strengths and limitations, and proposed physics-based and surrogate models to improve the characterization accuracy, especially for materials that are potentially important to adsorption applications. Second, we have developed efficient methods for screening materials for water adsorption-related applications such as water harvesting from air which can be an important tool to tackle global problems such as water scarcity. With the goal of recommending optimal materials for a particular adsorption application (water harvesting in this case), we studied their water adsorption behavior. We found that the conventional method--the grand canonical Monte Carlo (GCMC)--method could be rather unreliable for studying water adsorption. We employed biased sampling methods such as flat histogram methods to provide more reliable simulation results for materials. Further, we modified these methods to develop a new approach called the C-map method to increase the efficiency of screening while retaining the reliability of the flat histogram methods. Utilizing these techniques, we computed water adsorption properties for potentially useful materials and developed recommendations on best-practices for simulations. Through results from these simulations, we showed that water adsorption occurs through complex mechanisms which depend not only on global features such as pore sizes and heats of adsorption, but also on the local features such as topology. The future work along the direction of our present work is to use the techniques developed herein and the rich insights they have yielded to develop quantitative structure-property relationships which can efficiently explore the large materials space available to us and accelerate materials discovery.

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

Mode of access: World Wide Web

ISBN: 9798379523275Subjects--Topical Terms:

560457
Chemical engineering.
Subjects--Index Terms:

BET methodIndex Terms--Genre/Form:

542853
Electronic books.

Characterization of Nanoporous Materials and Computational Study for Water Adsorption-Related Applications.
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504 $a Includes bibliographical references
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