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Polymer Classification: Stereospecificity

Polymer Classification: Stereospecificity

Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...

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...

Molecular Weight of Step-Growth Polymers

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: 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...

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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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

Published on: August 12, 2013

Threading Subunits for Polymers to Predict the Equilibrium Ensemble of Solid Polymer Electrolytes.

Jihye Park¹, Won June Kim², YongJoo Kim³

¹Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 34141, Republic of Korea.

The Journal of Physical Chemistry Letters

|January 26, 2024

Summary

We developed a new computational method, threading subunits for polymers (TSP), to efficiently simulate polymer electrolytes. This method speeds up simulations by accurately modeling polymer and ion behavior, avoiding ion clustering.

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Published on: November 2, 2011

Area of Science:

Computational chemistry
Materials science
Polymer science

Background:

Solid polymer electrolytes are crucial for advanced battery technologies.
Efficient computational methods are needed to understand polymer and ion dynamics.

Purpose of the Study:

To introduce a novel computational method for simulating polymer growth.
To improve the efficiency and accuracy of sampling polymer electrolyte structures.

Main Methods:

The threading subunits for polymers (TSP) method involves equilibrating monomer conformations with solvation shells.
Subsequent connection and minimization of subunits generate polymer structures.
The method focuses on sampling near-equilibrium structures with well-dispersed ions.

Main Results:

TSP efficiently samples polymer structures with extended, solvent-like conformations.
The method avoids artificial ion clustering, reflecting near-equilibrium conditions.
Significant reduction in equilibration time is achieved through effective conformational sampling.

Conclusions:

The threading subunits for polymers (TSP) method offers an efficient approach for simulating polymer electrolytes.
This method facilitates the study of polymer conformations and ion distribution.
TSP is anticipated to be applicable to a wide range of polymer electrolyte systems.