A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte
Over the last few decades, there has been an increasing interest in the study of charged polymers for applications such as desalination of water, flocculation, sewage treatment, and enhanced oil recovery. Polyelectrolyte chains containing both positively and negatively charged units (polyampholytes)...
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Online Access: | Jimenez, A. M. (2016). A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte. KAUST Research Repository. https://doi.org/10.25781/KAUST-SZ7OG http://hdl.handle.net/10754/610540 |
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ndltd-kaust.edu.sa-oai-repository.kaust.edu.sa-10754-6105402021-02-18T05:08:52Z A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte Jimenez, Arturo Martinez Sun, Shuyu Physical Science and Engineering (PSE) Division Hoteit, Ibrahim Knio, Omar Nair, Arun Kumar Polymers Polyampholyte Simulation Hydrophobic Over the last few decades, there has been an increasing interest in the study of charged polymers for applications such as desalination of water, flocculation, sewage treatment, and enhanced oil recovery. Polyelectrolyte chains containing both positively and negatively charged units (polyampholytes) have been recently studied as viscosity-control agents in enhanced oil recovery, and as entrapping macromolecules for protection and delayed release of enzymes in hydraulic fracturing. In this study we performed Monte Carlo molecular simulations in a grand canonical ensemble to study the behavior of a weak polyampholyte in a dilute regime. Weak polyampholytes have the ability to dissociate in a limited pH, which makes them interesting for applications that require a pH-triggerable response. The titration behaviors of diblock and random polyampholytes are simulated as a function of solvent quality, electrostatic strength, and salt concentration. For diblock polyampholyte chains in hydrophobic solvents, transition between tadpole-like and globule conformation occurs with variations in the solution pH. Random polyampholytes present extended, globule, and pearl-necklace conformations at different solvent conditions and pH values. At high ionic strength, electrostatic interactions in the polyampholytes become screened and the chains are mostly in globule state. 2016-05-22T09:05:50Z 2016-05-22T00:00:00Z 2016-05 Thesis Jimenez, A. M. (2016). A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte. KAUST Research Repository. https://doi.org/10.25781/KAUST-SZ7OG 10.25781/KAUST-SZ7OG http://hdl.handle.net/10754/610540 en 2016-05-22 At the time of archiving, the student author of this thesis opted to temporarily restrict access to it. The full text of this thesis became available to the public after the expiration of the embargo on 2016-05-22. |
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Polymers Polyampholyte Simulation Hydrophobic |
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Polymers Polyampholyte Simulation Hydrophobic Jimenez, Arturo Martinez A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte |
description |
Over the last few decades, there has been an increasing interest in the study of charged polymers for applications such as desalination of water, flocculation, sewage treatment, and enhanced oil recovery. Polyelectrolyte chains containing both positively and negatively charged units (polyampholytes) have been recently studied as viscosity-control agents in enhanced oil recovery, and as entrapping macromolecules for protection and delayed release of enzymes in hydraulic fracturing. In this study we performed Monte Carlo molecular simulations in a grand canonical ensemble to study the behavior of a weak polyampholyte in a dilute regime. Weak polyampholytes have the ability to dissociate in a limited pH, which makes them interesting for applications that require a pH-triggerable response. The titration behaviors of diblock and random polyampholytes are simulated as a function of solvent quality, electrostatic strength, and salt concentration. For diblock polyampholyte chains in hydrophobic solvents, transition between tadpole-like and globule conformation occurs with variations in the solution pH. Random polyampholytes present extended, globule, and pearl-necklace conformations at different solvent conditions and pH values. At high ionic strength, electrostatic interactions in the polyampholytes become screened and the chains are mostly in globule state. |
author2 |
Sun, Shuyu |
author_facet |
Sun, Shuyu Jimenez, Arturo Martinez |
author |
Jimenez, Arturo Martinez |
author_sort |
Jimenez, Arturo Martinez |
title |
A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte |
title_short |
A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte |
title_full |
A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte |
title_fullStr |
A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte |
title_full_unstemmed |
A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte |
title_sort |
grand canonical monte carlo molecular study of a weak polyampholyte |
publishDate |
2016 |
url |
Jimenez, A. M. (2016). A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte. KAUST Research Repository. https://doi.org/10.25781/KAUST-SZ7OG http://hdl.handle.net/10754/610540 |
work_keys_str_mv |
AT jimenezarturomartinez agrandcanonicalmontecarlomolecularstudyofaweakpolyampholyte AT jimenezarturomartinez grandcanonicalmontecarlomolecularstudyofaweakpolyampholyte |
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