A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte

Handle URI:
http://hdl.handle.net/10754/610540
Title:
A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte
Authors:
Jimenez, Arturo Martinez ( 0000-0003-0710-8017 )
Abstract:
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.
Advisors:
Sun, Shuyu ( 0000-0002-3078-864X )
Committee Member:
Hoteit, Ibrahim ( 0000-0002-3751-4393 ) ; Knio, Omar; Nair, Arun Kumar
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Earth Science and Engineering Program
Program:
Earth Sciences and Engineering
Issue Date:
May-2016
Type:
Thesis
Appears in Collections:
Theses; Physical Sciences and Engineering (PSE) Division; Earth Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.advisorSun, Shuyuen
dc.contributor.authorJimenez, Arturo Martinezen
dc.date.accessioned2016-05-22T09:05:50Z-
dc.date.available2016-05-22T09:05:50Z-
dc.date.issued2016-05-
dc.identifier.urihttp://hdl.handle.net/10754/610540-
dc.description.abstractOver 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.en
dc.language.isoenen
dc.subjectPolymersen
dc.subjectPolyampholyteen
dc.subjectSimulationen
dc.subjectHydrophobicen
dc.titleA Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyteen
dc.typeThesisen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentEarth Science and Engineering Programen
thesis.degree.grantorKing Abdullah University of Science and Technologyen_GB
dc.contributor.committeememberHoteit, Ibrahimen
dc.contributor.committeememberKnio, Omaren
dc.contributor.committeememberNair, Arun Kumaren
thesis.degree.disciplineEarth Sciences and Engineeringen
thesis.degree.nameMaster of Scienceen
dc.person.id133907en
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