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Molecular Modeling and Simulation of Ideal and Amorphous Soft Porous Coordination Polymers

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posted on 2021-07-10, 00:00 authored by Christian Villa Santos

Soft porous coordination polymers (SPCPs) are a new kind of porous material composed of metal-organic polyhedra and organic linkers. These novel adsorbents could combine the excellent properties of metal-organic frameworks and soft materials. As such, these materials have great potential in many areas of science and engineering. To advance technologies using SPCPs, fundamental studies on structural properties are needed. It is known from experiments that SPCPs form amorphous structures but generating them by computational methods is very challenging. We use molecular modeling and simulations to design and generate the crystalline and amorphous structures and calculate their structural properties. We also characterize the systems and gas adsorption performance with nitrogen, hydrogen, and methane.

History

Date Modified

2021-08-09

CIP Code

  • 14.0701

Research Director(s)

Yamil J. Colón

Committee Members

William Phillip Jonathan Whitmer

Degree

  • Master of Science in Chemical Engineering

Degree Level

  • Master's Thesis

Language

  • English

Alternate Identifier

1262767141

Library Record

6103417

OCLC Number

1262767141

Program Name

  • Chemical and Biomolecular Engineering

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