Dynamical Properties of Polymers: Computational Modeling

PDF Version Also Available for Download.

Description

The free volume distribution has been a qualitatively useful concept by which dynamical properties of polymers, such as the penetrant diffusion constant, viscosity, and glass transition temperature, could be correlated with static properties. In an effort to put this on a more quantitative footing, we define the free volume distribution as the probability of finding a spherical cavity of radius R in a polymer liquid. This is identical to the insertion probability in scaled particle theory, and is related to the chemical potential of hard spheres of radius R in a polymer in the Henry's law limit. We used the ... continued below

Physical Description

37 pages

Creation Information

CURRO, JOHN G.; ROTTACH, DANA & MCCOY, JOHN D. January 1, 2001.

Context

This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

Who

People and organizations associated with either the creation of this report or its content.

Sponsor

Publisher

  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this report. Follow the links below to find similar items on the Digital Library.

Description

The free volume distribution has been a qualitatively useful concept by which dynamical properties of polymers, such as the penetrant diffusion constant, viscosity, and glass transition temperature, could be correlated with static properties. In an effort to put this on a more quantitative footing, we define the free volume distribution as the probability of finding a spherical cavity of radius R in a polymer liquid. This is identical to the insertion probability in scaled particle theory, and is related to the chemical potential of hard spheres of radius R in a polymer in the Henry's law limit. We used the Polymer Reference Interaction Site Model (PRISM) theory to compute the free volume distribution of semiflexible polymer melts as a function of chain stiffness. Good agreement was found with the corresponding free volume distributions obtained from MD simulations. Surprisingly, the free volume distribution was insensitive to the chain stiffness, even though the single chain structure and the intermolecular pair correlation functions showed a strong dependence on chain stiffness. We also calculated the free volume distributions of polyisobutylene (PIB) and polyethylene (PE) at 298K and at elevated temperatures from PRISM theory. We found that PIB has more of its free volume distributed in smaller size cavities than for PE at the same temperature.

Physical Description

37 pages

Source

  • Other Information: PBD: 1 Jan 2001

Language

Item Type

Identifier

Unique identifying numbers for this report in the Digital Library or other systems.

  • Report No.: SAND2001-0171
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/780287 | External Link
  • Office of Scientific & Technical Information Report Number: 780287
  • Archival Resource Key: ark:/67531/metadc722825

Collections

This report is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

What responsibilities do I have when using this report?

When

Dates and time periods associated with this report.

Creation Date

  • January 1, 2001

Added to The UNT Digital Library

  • Sept. 29, 2015, 5:31 a.m.

Description Last Updated

  • April 12, 2016, 3:41 p.m.

Usage Statistics

When was this report last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 4

Interact With This Report

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

CURRO, JOHN G.; ROTTACH, DANA & MCCOY, JOHN D. Dynamical Properties of Polymers: Computational Modeling, report, January 1, 2001; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc722825/: accessed September 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.