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Development and validation of a coarse-grained model for the biocompatible polymer polycaprolactone
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Sankara Raman, Abhinav. Development and validation of a coarse-grained model for the biocompatible polymer polycaprolactone. Retrieved from https://doi.org/doi:10.7282/T3736T2D

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TitleDevelopment and validation of a coarse-grained model for the biocompatible polymer polycaprolactone
NameSankara Raman, Abhinav (author); Chiew, Yee (chair); Vishnyakov, Aleksey (internal member); Hara, Masanori (internal member); Rutgers University; Graduate School - New Brunswick
Date Created2016
Other Date2016-05 (degree)
SubjectChemical and Biochemical Engineering, Polycaprolactone, Copolymers
Extent1 online resource (viii, 37 p. : ill.)
DescriptionPolycaprolactone (PCL), is a biocompatible polyester with many applications towards the betterment of human health. The advent of superior computational power and novel simulation techniques such as coarse-grained molecular dynamics simulations, enable the in-silico study of processes involving nano-polymeric materials over large spatio-temporal scales. In this study, a coarse-grained model for PCL was developed within the framework of the MARTINI coarse-grained (CG) force field. The non-bonded interactions were based on the existing MARTINI bead types, while the bonded interactions were mapped from the OPLS-UA/AA rendition of PCL. The developed model accurately reproduced the structural and dynamic properties of the PCL homopolymer, also showing reasonably good temperature and solvent transferability. We also studied the self-assembly of MePEG-b-PCL linear diblock copolymers using an existing MARTINI model for MePEG (Methoxy Polyethylene glycol), by analyzing the critical micelle concentration, as well as the shape, size and morphology of the nano-polymeric micelles. We obtained excellent agreement of the critical micelle concentration, while the size was under-predicted compared to experimental data.
NoteM.S.
NoteIncludes bibliographical references
Noteby Abhinav Sankara Raman
Genretheses, ETD graduate
Persistent URLhttps://doi.org/doi:10.7282/T3736T2D
Languageeng
CollectionGraduate School - New Brunswick Electronic Theses and Dissertations
Organization NameRutgers, The State University of New Jersey
RightsThe author owns the copyright to this work.
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