Author ORCID Identifier
0000-0002-3528-5478
Document Type
Dissertation
Date of Award
5-31-2023
Degree Name
Doctor of Philosophy in Chemical Engineering - (Ph.D.)
Department
Chemical and Materials Engineering
First Advisor
Gennady Gor
Second Advisor
Rajesh N. Dave
Third Advisor
Murat Guvendiren
Fourth Advisor
Joshua Young
Fifth Advisor
Peter I. Ravikovitch
Abstract
Fluids adsorbing in nanoporous solids cause high pressures that affect the solids and the properties of the fluids themselves. This work explores the mechanical response of solids to the adsorption of gas and liquid. Chapter 1 outlines the current achievements in investigating the mechanical response of adsorbents to the adsorption process, specifically, the computational approaches to predict adsorption-induced deformation. Chapter 2 introduces the theoretical and computational methods employed in this work. Chapters 3-7 address the design and application of the computational techniques for such prediction in different systems: mesoporous silica, microporous zeolites, and metal-organic frameworks, and Chapter 8 focuses on the investigation of pressure effects of nanoconfined fluid in the system of calcium carbonate and hydroxyapatite. This work concludes with suggestions of some of the potential future investigations that can improve understanding of confinement effects on the deformation of nanoporous materials, as well as potential applications of modeling of these phenomena.
Recommended Citation
Emelianova, Alina, "Molecular simulations of mechanical effects of adsorption in gas and liquid phases" (2023). Dissertations. 1877.
https://digitalcommons.njit.edu/dissertations/1877
