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Filtering by: Keyword density functional theory Resource type Dissertation Subject Computational chemistry

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Insights into Complex Reaction Processes Governing Hydrocarbon Conversion through Microkinetic Modeling

Description:

Shale gas is a critical energy resource that is comprised primarily of light gases that are expensive to transport. Because these gases are geographically spread-out and there is insufficient capacity to transport them to centralized processing facilities, they must often be flared, leading to great sources of resource waste and...

Keyword:

active site proximity, density functional theory, shale gas, zeolite catalysis, degree of rate control, and microkinetic modeling

Subject:

Nanoscience, Chemical engineering, and Computational chemistry

Creator:

Marsden, Grant Thomas

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

05/31/2023

Date Created:

2023-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:16512 and etdadmin_upload_983488
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

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Insights into Complex Reaction Processes Governing Hydrocarbon Conversion through Microkinetic Modeling

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

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