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Title: USING COMPUTATIONAL MOLECULAR MODELING TO STUDY TRANSPORT PROCESSES OF INTEREST IN SEPARATIONS
Creator: Wang,Xiaoyu
Date: 2020, 2020
Publisher: ProQuest
Description: Separation processes are widely used in chemical productions. The further development of membrane-based separation processes, compared with...
Show moreSeparation processes are widely used in chemical productions. The further development of membrane-based separation processes, compared with thermal separations, can lead to significant energy savings in chemical process industries. However, the main obstacle of experiments is that many separation processes are not well understood at the fundamental molecular level. In this dissertation, we use computational molecular modeling tools, mainly classical molecular dynamics (MD), to clarify molecular forces and provide detail at a molecular level, which can aid in the understanding of transport process and designing materials for a proposed application. In the first study, we investigated separation of water/alcohol vapor using zeolite membranes. Experimentally, the separation of water/isopropanol (IPA) mixtures shows a dramatic decrease in selectivity due to increase of IPA flux as the feed water concentration decrease when using the sodium A zeolite membrane. We used molecular dynamics simulations to help our experimental collaborators understand these puzzling results. The MD results reveal that the water molecules gather around the defect pores on the zeolite membrane, which stops the IPA from going through the membrane and has a positive effect on separation. Then, we studied the HPLC used to separate chiral drug mixtures. One popular chiral stationary phase, amylose tris(3,5-dimethylphenyl carbamate) (ADMPC), has been investigated using both experimental and computational methods; however, the dynamic nature of the interaction between enantiomers and ADMPC, as well as the solvent effects on the ADMPC-enantiomer interaction, are currently absent from the chiral recognition mechanism. We used MD simulations to model the ADMPC in different solvents to elucidate the chiral recognition mechanism from a new dynamic perspective. The ADMPC is found to hold the left-handed helical structure in both methanol and heptane/IPA (90/10); however, the ADMPC has a more extended average structure in heptane/IPA. We developed a model where the ADMPC atoms were restricted in the MD simulation. To better understand the molecular dynamic chiral recognition that provides the retention factor and the elution order in HPLC, we examined hydrogen bonding lifetimes, and mapped out ring-ring interactions between the drugs and the ADMPC. We discover several MD metrics related to hydrogen-bonding lifetimes and correlate them with HPLC results. One metric provides a prediction of the correct elution order 90%, and the ratios of these quantities for the enantiomers provide linear correlation (0.85 coefficient) with experimental retention factors. In the following study, we presented an improved model wherein multiple ADMPC polymer strands are coated on an amorphous silica slab. Using various MD techniques, we successfully coated ADMPCs onto the surface without losing the structural character of the backbone in the solvent. This model provides more opportunities for chiral molecules interacting with ADMPC, resulting in a better agreement compared with experiment when using the overall average metric. The new model also provides the possibility for drug molecules to interact with two polymer strands simultaneously, which is not possible in the previous single-strand model. For a better understanding of why some metrics are better predictors than others, we used charts of the distribution of hydrogen bonding lifetimes to display the information for various donor-acceptor pairs. The results are more consistent than the previous models and resolves the problematic cases of thalidomide and valsartan. Besides the membrane-based separations, immiscible liquid-liquid equilibrium states were also studied. We successfully predicted results based on MD simulations and showed comparable accuracy with experimental data. This method has applications in liquid-liquid extraction which is widely used in industrial separation process.
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Title: Modeling enantiomeric separations as an interfacial process using amylose tris(3,5-dimethylphenyl carbamate) (ADMPC) polymers coated on amorphous silica
Creator: Wang,Xiaoyu, Jameson, Cynthia, Murad, Sohail
Date: 2020, 2020-01-20
Publisher: ACS Langmuir
Description: In the present study, we present a model to predict the chiral separation results for drug enantiomers by ADMPC chiral stationary phase in...
Show moreIn the present study, we present a model to predict the chiral separation results for drug enantiomers by ADMPC chiral stationary phase in high performance liquid chromatography (HPLC) wherein multiple ADMPC polymer strands are coated on an amorphous silica slab. Both reactive and classical MD are used to prepare the surface. Using various MD techniques, we successfully coat ADMPCs onto the surface without losing the structural character of the backbone in the presence of the solvent system. Not only is this model more representative of the polymer surface on a solid support that is encountered by the enantiomers, it also provides more opportunities for chiral molecules interacting with ADMPC, resulting in a better agreement compared with experiment when we use overall average quantities as the metric. In our previous studies, we had used a single polymer strand of amylose tris(3,5-dimethylphenyl carbamate) (ADMPC) in the solvent system. The new model provides the possibility for large drug molecules to interact with two polymer strands at the same instant, which was not possible to model with only a single polymer strand in the solvent. For a better understanding of why some metrics are better predictors than others, we use charts of the distribution of hydrogen bonding lifetimes in this work to display the hydrogen-bonding information for various donor-acceptor pairs that contribute to the interaction events determining the relative retention times for the enantiomers. We also examine the contribution of the ring-ring interactions to the molecular recognition process and ultimately to differential retention of S and R enantiomers. The results using the new model are more consistent than the previous models and resolves the problematic case of two drugs, thalidomide and valsartan.
Sponsorship: The National Science Foundation (CBET 1545560)
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Title: Algorithms for Discrete Data in Statistics and Operations Research
Creator: Schwartz, William K.
Date: 2021-11-19, 2021-12
Publisher: ProQuest, https://www.proquest.com/docview/2622985712
Description: Sponsorship: The Air Force Office of Scientific Research's grant FA9550-14-1-0141 supported Prof. Petrović's and my initial work on this project.

Title: Technology Center Today and Tomorrow
Creator: Illinois Institute of Technology
Date: 1947
Description: Fundraising booklet for distribution to businesses and entrepreneurs soliciting funds for the development of the new campus buildings and...
Show moreFundraising booklet for distribution to businesses and entrepreneurs soliciting funds for the development of the new campus buildings and academic programs of Illinois Institute of Technology. At the time of the booklet's publication, the earliest of Mies van der Rohe's buildings on the Illinois Tech campus had been completed, with others under construction. The booklet includes a plan of the proposed Mies campus as well as drawings and descriptions of the buildings yet to be built. Some extant copies of the booklet include Technology Center of Tomorrow in the Making Today (see http://hdl.handle.net/10560/islandora:1011682), an insert with an update on campus construction.
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Collection: Fund Raising Brochures collection, 1941-1950

Title: Analysis on the Persisting Effects of Redlining on Green Infrastructure in Chicago Neighborhoods - Neighborhood Map files
Creator: Meyer, Joel, Eshraghi, Amirreza
Date: 2023
Description: This compressed collection of map files constitutes data used in "Analysis on the Persisting Effects of Redlining on Green Infrastructure in...
Show moreThis compressed collection of map files constitutes data used in "Analysis on the Persisting Effects of Redlining on Green Infrastructure in Chicago Neighborhoods", published in SoReMo, March 2023 (DOI: https://doi.org/10.18409/soremojournal.v3i1.221). The report looks at “redlining” maps produced by the Home Owners’ Loan Corporation (HOLC) to analyze the current green infrastructure levels in various neighborhoods of Chicago.
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Title: Views on Ethical Issues in Research Labs: a University-Wide Survey
Creator: Laas, Kelly, Taylor, Stephanie, Miller, Christine Z, Brey, Eric M, Hildt, Elisabeth
Date: 2021
Description: Full survey used for "Views on Ethical Issues in Research Labs" published in the journal Accountability in Research: Policies and Quality...
Show moreFull survey used for "Views on Ethical Issues in Research Labs" published in the journal Accountability in Research: Policies and Quality Assurance in 2021. This survey was completed in 2017.
Sponsorship: National Science Foundation
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Collection: Accountability in Research: Policies and Quality Assurance

Title: Asztalos_iit_0091N_11584

Title: Ausloos_iit_0091N_11542

Title: An architectural and structural study of multi-storied skeleton building
Creator: Lempp Kerbis, Gertrude 1926-2016
Date: 1954

Title: My IIT
Creator: Namburi, Kartheeka
Date: 2024
Description: Master's Project focused on developing a user-friendly mobile application for Illinois Institute of Technology (IIT).