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Related Concept Videos

Polymer Classification: Architecture01:14

Polymer Classification: Architecture

Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
Types of Step-Growth Polymers: Polyesters01:20

Types of Step-Growth Polymers: Polyesters

The introduction of polyesters has brought major development to the textile industry. The wrinkle-free behavior of polyester blends has eliminated the need for starching and ironing clothes.
Polyesters are commonly prepared from terephthalic acid and ethylene glycol; the crude product is known as poly(ethylene terephthalate) or PET. However, polyesters are synthesized industrially by transesterification of dimethyl terephthalate with ethylene glycol at 150 °C. The two reactants and the polymer...
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
Polymers: Defining Molecular Weight01:01

Polymers: Defining Molecular Weight

Unlike small molecules with definite molecular weights, polymers are a mixture of individual polymer chains of varying lengths, each with a unique molecular weight. So, the molecular weight of a polymer is expressed as an average value based on the average size of the polymer chains. The two most common forms of averages used for polymers are the number average molecular weight and weight average molecular weight.
The number average molecular weight (Mn) is the summation of the number...

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Characteristics of Precipitation-formed Polyethylene Glycol Microgels Are Controlled by Molecular Weight of Reactants
11:32

Characteristics of Precipitation-formed Polyethylene Glycol Microgels Are Controlled by Molecular Weight of Reactants

Published on: December 23, 2013

A coarse-grained model for polyethylene glycol polymer.

Qifei Wang1, David J Keffer, Donald M Nicholson

  • 1Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA.

The Journal of Chemical Physics
|December 14, 2011
PubMed
Summary

A new coarse-grained (CG) model for polyethylene glycol (PEG) was developed. This model accurately reproduces structural properties using molecular dynamics (MD) simulations and shows potential independence from chain length.

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Area of Science:

  • Computational chemistry
  • Polymer science
  • Materials science

Background:

  • Developing accurate coarse-grained (CG) models is crucial for simulating large polymer systems.
  • Polyethylene glycol (PEG) is a widely used polymer requiring efficient simulation methods.

Purpose of the Study:

  • To develop and validate a CG model for PEG.
  • To parameterize CG potentials for PEG chains using atomistic simulations.
  • To assess the transferability of the CG model across different chain lengths.

Main Methods:

  • Developed a CG model where two PEG repeat units form one CG bead.
  • Used atomistic MD simulations to derive bonded and nonbonded potentials for CG beads.
  • Employed Ornstein-Zernike with Percus-Yevick (OZPY(-1)) and iterative Boltzmann inversion (IBI) methods for potential parameterization.
  • Performed CGMD simulations for PEG chains with degrees of polymerization (DP) 20 and 40.

Main Results:

  • The CG model successfully reproduced structural properties from atomistic MD simulations.
  • The combined OZPY(-1)+IBI method provided better agreement than OZPY(-1) alone.
  • The derived CG potential was independent of chain length, validated for DP 20 and 40.

Conclusions:

  • The developed CG model and potentials are effective for simulating PEG.
  • The OZPY(-1)+IBI parameterization approach yields accurate results.
  • The CG model demonstrates good transferability for PEG chains of varying lengths.