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

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

Bibliographic Details
Main Author: Khanal, Kiran
Language:English
Published: University of Akron / OhioLINK 2009
Subjects:
Physics
chain stiffness
chain dimension
dynamic properties
chain insertion
bead insertion
Monte Carlo simulations
Online Access:http://rave.ohiolink.edu/etdc/view?acc_num=akron1251402309
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spelling ndltd-OhioLink-oai-etd.ohiolink.edu-akron12514023092021-08-03T05:25:56Z Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts Khanal, Kiran Physics chain stiffness chain dimension dynamic properties chain insertion bead insertion Monte Carlo simulations 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. 2009-10-05 English text University of Akron / OhioLINK http://rave.ohiolink.edu/etdc/view?acc_num=akron1251402309 http://rave.ohiolink.edu/etdc/view?acc_num=akron1251402309 unrestricted This thesis or dissertation is protected by copyright: some rights reserved. It is licensed for use under a Creative Commons license. Specific terms and permissions are available from this document's record in the OhioLINK ETD Center.
collection NDLTD
language English
sources NDLTD
topic Physics
chain stiffness
chain dimension
dynamic properties
chain insertion
bead insertion
Monte Carlo simulations
spellingShingle Physics
chain stiffness
chain dimension
dynamic properties
chain insertion
bead insertion
Monte Carlo simulations
Khanal, Kiran
Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts
author Khanal, Kiran
author_facet Khanal, Kiran
author_sort Khanal, Kiran
title Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts
title_short Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts
title_full Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts
title_fullStr Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts
title_full_unstemmed Monte Carlo Stimulations to Study The Effect of Chain Stiffness on Static, Dynamic, and Equation-of-State Properties of Polymer Melts
title_sort monte carlo stimulations to study the effect of chain stiffness on static, dynamic, and equation-of-state properties of polymer melts
publisher University of Akron / OhioLINK
publishDate 2009
url http://rave.ohiolink.edu/etdc/view?acc_num=akron1251402309
work_keys_str_mv AT khanalkiran montecarlostimulationstostudytheeffectofchainstiffnessonstaticdynamicandequationofstatepropertiesofpolymermelts
_version_ 1719420040508342272

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