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Polymers: Molecular Weight Distribution

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.

Polymers

Polymers

The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...

Polymers

Polymers

Polymer Classification: Crystallinity

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...

Characteristics and Nomenclature of Homopolymers

Characteristics and Nomenclature of Homopolymers

Polymers that are made up of identical monomer units are called homopolymers. Only one repeating unit is involved in the construction of the homopolymer structure. For example, as depicted in Figure 1, polypropylene is a homopolymer constituted of propylene monomers. Here, the only repeating unit in the polymer chain is propylene.

Polymer Classification: Architecture

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...

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Self-assembling Morphologies Obtained from Helical Polycarbodiimide Copolymers and Their Triazole Derivatives

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Polymer Structure Prediction from First Principles.

Tran Doan Huan¹, Rampi Ramprasad¹

¹School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive NW, Atlanta, Georgia 30332, United States.

The Journal of Physical Chemistry Letters

|July 2, 2020

Summary

This summary is machine-generated.

A new polymer structure predictor (PSP) efficiently generates crystal models for linear polymers. This method aids polymer informatics by creating essential structural data for databases and discovering novel polymer structures.

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Area of Science:

Polymer science
Materials informatics
Computational chemistry

Background:

Developing large polymer databases requires accurate polymer structural models.
Polymer informatics relies on predicting polymer structures and properties.
Existing methods may lack efficiency or scalability for polymer structure prediction.

Purpose of the Study:

To introduce a simple and scalable polymer structure predictor (PSP) for linear polymers.
To generate accurate crystal structural models from polymer chain connectivity.
To enhance polymer informatics by facilitating data generation.

Main Methods:

The polymer structure predictor (PSP) defines and samples the polymer configuration space.
It predicts crystal structures based on chain-level atomic connectivity.
The method was applied to six common linear polymers.

Main Results:

Successfully recovered eight known crystal structures for six polymers.
Discovered new stable structures for polyvinylidene fluoride, polyacrylonitrile, and poly(p-phenylene sulfide).
PSP demonstrated high scalability and efficiency comparable to leading methods.

Conclusions:

The PSP is a valuable tool for efficiently generating polymer data.
It strengthens the emerging field of polymer informatics.
Further work is needed to fully account for all possible chain conformations.