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Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants

Description:

The effective capture and detoxification of chemical warfare agents (CWAs) is a pressing need in the modern world. Materials are needed for both the destruction of weapon stockpiles and personal protection via fabric coatings or respirators. Attractive candidates for these applications include metal–organic frameworks (MOFs) – highly crystalline materials composed...

Keyword:

metal−organic framework, nerve agent, hydrolysis, density functional theory, quantitative structure-activity relationship, and chemical warfare agent

Subject:

Chemistry, Chemical engineering, and Computational chemistry

Creator:

Mendonca, Matthew Lee

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

01/21/2021

Date Created:

2020-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:15063 and etdadmin_upload_739036
Metal–Organic Frameworks as Catalysts and Catalysts Supports for the Detoxification of Chemical Warfare Agent Simulants

Description:

The continued existence and use of chemical warfare agents (CWAs) have necessitated the development of materials which can safely and efficiently decontaminate these toxic chemicals in an environmentally benign fashion. Among the most prevalent CWAs, nerve agents (sarin, VX) and blistering agents (sulfur mustard [HD]) are considered the most toxic...

Keyword:

polyoxometalate, chemical warfare agent, oxidation catalysis, and metal-organic framework

Subject:

Inorganic chemistry

Creator:

Buru, Cassandra Terez

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

04/29/2020

Date Created:

2019-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:15003 and etdadmin_upload_718951

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Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants

Metal–Organic Frameworks as Catalysts and Catalysts Supports for the Detoxification of Chemical Warfare Agent Simulants

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