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Related Concept Videos

Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

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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.
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...
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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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Characteristics and Nomenclature of Copolymers01:24

Characteristics and Nomenclature of Copolymers

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Copolymers are the products obtained from the polymerization of multiple monomer species. So, in a polymer chain itself, there can be multiple repeating units that come from different monomers. The process of synthesizing a polymer from different monomer species is called copolymerization. When two monomers are involved, the polymer is known as a bipolymer. Polymers with three and four monomers are termed terpolymers and quaterpolymers, respectively. Figure 1 depicts the copolymerization of...
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Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

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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...
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Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

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The cationic polymerization mechanism consists of three steps: initiation, propagation, and termination. In the initiation step of the polymerization process, the π bond of a monomer gets protonated by the Lewis acid catalyst, which is formed from boron trifluoride and water. The protonation of the π bond generates a carbocation stabilized by the electron‐donating group. In the propagation step, the π bond of the second monomer acts as a nucleophile and attacks the...
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Block copolymer self-assembly: Melt and solution by molecular density functional theory.

Shun Xi1, Yiwei Zhu1, Jinxin Lu1

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This study uses inhomogeneous statistical associating fluid theory (iSAFT) to model block copolymer self-assembly. The theory accurately predicts phase diagrams and solvent effects, offering molecular-level insights into block copolymer solutions.

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Area of Science:

  • Polymer Science
  • Materials Science
  • Statistical Mechanics

Background:

  • Block copolymers exhibit complex self-assembly behaviors crucial for advanced materials.
  • Understanding phase transitions and solution properties is key to controlling self-assembly.
  • Existing theories often require significant computational resources or simplifications.

Purpose of the Study:

  • To develop and apply a modified inhomogeneous statistical associating fluid theory (iSAFT) for block copolymer self-assembly.
  • To map phase diagrams of block copolymer melts and solutions, including order-disorder and order-order transitions.
  • To investigate the influence of molecular architecture, pressure, and solvent selectivity on self-assembly.

Main Methods:

  • Utilized modified inhomogeneous statistical associating fluid theory (iSAFT).
  • Employed a real-space combinatorial screening method within density functional theory.
  • Validated predictions against molecular dynamics simulations and self-consistent field theory.

Main Results:

  • Successfully mapped block copolymer melt phase diagrams, showing good agreement with simulations and other theories.
  • Modeled the effect of compressibility on order-disorder transition temperature, aligning with experimental trends.
  • Provided molecular-level insights into lyotropic and thermotropic self-assembly of block copolymer solutions.
  • Predicted inverted hexagonal phases for specific molecular architectures and explained solvent selectivity effects.

Conclusions:

  • The iSAFT model provides accurate predictions for block copolymer self-assembly in melts and solutions.
  • The theory offers valuable molecular-level understanding of phase behavior and the impact of various parameters.
  • This approach enhances the ability to design and control block copolymer materials for specific applications.