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Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts

Khanal, Kiran
http://rave.ohiolink.edu/etdc/view?acc_num=akron1251402309

Abstract Details

2009, Master of Science, University of Akron, Physics.
Static and dynamic properties of polymers are affected by the stiffness of the chain molecules. In this work, we investigate static and dynamic properties of a lattice model for semiflexible polymer chains. The model is an extension of Shaffer’s bond-fluctuation model and includes attractive interactions between monomers and an adjustable bending energy that determines the Kuhn segment length. For this work, we performed Monte Carlo simulations for polymer melts with a range of values of the bending energy, density, and temperature. We find that the Kuhn segment length increases monotonically with the bending energy for a wide range of bending energies. This allows us to model melts of flexible and semiflexible chains. Results for self diffusion coefficients show that the translational mobility is strongly reduced by increasing chain stiffness. We implemented a bead insertion method and a chain insertion method to calculate the pressure of the melts. While chain insertion is a reliable method to determine the pressure at low filling fractions of the lattice, it becomes very inefficient at higher densities. Bead insertion, on the other hand, yields good statistics, even at high densities, but the evaluation depends on an assumption that breaks down for semiflexible chains. We find that bead and chain insertion give comparable results for the pressure of melts of flexible chains at sufficiently high densities.
Jutta Luettmer-Strathmann, PhD (Advisor)
67 p.
Physics
chain stiffness; chain dimension; dynamic properties; chain insertion; bead insertion; Monte Carlo simulations

Recommended Citations

Citations

  • Khanal, K. (2009). Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts [Master's thesis, University of Akron]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=akron1251402309

    APA Style (7th edition)

  • Khanal, Kiran. Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts. 2009. University of Akron, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=akron1251402309.

    MLA Style (8th edition)

  • Khanal, Kiran. "Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts." Master's thesis, University of Akron, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=akron1251402309

    Chicago Manual of Style (17th edition)

akron1251402309
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© 2009, some rights reserved.Creative Commons License Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts by Kiran Khanal is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Unported License. Based on a work at etd.ohiolink.edu.
This open access ETD is published by University of Akron and OhioLINK.