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Polymers: Molecular Weight Distribution01:10

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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.
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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.
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Molecular Weight of Step-Growth Polymers01:08

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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.
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Radical Chain-Growth Polymerization: Chain Branching01:17

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The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Quantum chemically calculated Abraham parameters for quantifying and predicting polymer hydrophobicity.

Kevin P Hickey1, Margaret M MacDonell1, Kurt C Picel1

  • 1Environmental Science Division, Argonne National Laboratory, Lemont, IL, United States.

Environmental Toxicology and Chemistry
|January 23, 2025
PubMed
Summary
This summary is machine-generated.

This study introduces a quantum chemistry model to predict polymer mobility and environmental fate. The model accurately estimates hydrophobicity, aiding in the design of eco-friendly plastics and understanding contaminant interactions.

Keywords:
adsorptionenvironmental modelingenvironmental partitioningfate and transportoctanol-water partition coefficient

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Area of Science:

  • Environmental Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Plastic pollution poses significant environmental risks.
  • Developing environmentally benign materials is crucial.
  • Predicting polymer environmental behavior is challenging.

Purpose of the Study:

  • To develop a quantum chemistry-based model for predicting polymer mobility.
  • To use hydrophobicity as a surrogate for environmental partitioning.
  • To enable the design of greener polymers.

Main Methods:

  • Adapted a Quantum Chemically Calculated Abraham Parameter model.
  • Calculated Abraham parameters from molecular structure.
  • Validated predictions using octanol-water partition coefficient (KOW), solubility parameters, and Nile red staining.

Main Results:

  • Predicted polymer repeating unit KOW with a root mean square error (RMSE) of 0.48 (log scale).
  • Achieved RMSEs of 1.21 (J/cc)0.5 for solubility parameters and 3.42 nm for Nile red staining.
  • Successfully predicted relative adsorption capacity for environmental applications.

Conclusions:

  • The developed model accurately predicts polymer hydrophobicity and mobility from molecular structure.
  • This approach facilitates the design and selection of environmentally friendly polymers.
  • The model aids in understanding polymer-environment interactions and contaminant sorption.