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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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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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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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Ziegler–Natta polymerization is another form of addition or chain‐growth polymerization used for synthesizing linear polymers over branched polymers. The catalyst used for polymerization is the Ziegler–Natta catalyst, named after Karl Ziegler and Giulio Natta, who developed it in 1953. This catalyst is an organometallic complex of titanium tetrachloride and triethyl aluminum, with the active form of the catalyst being an alkyl titanium compound. Using the Ziegler–Natta...
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The mechanism for anionic chain-growth polymerization involves initiation, propagation, and termination steps. In the initiation step, a nucleophilic anion, such as butyl lithium, initiates the polymerization process by attacking the π bond of the vinylic monomer. As a result, a carbanion, stabilized by the electron‐withdrawing group, is generated. The resulting carbanion acts as a Michael donor in the propagation step and attacks the second vinylic monomer, which acts as a Michael...
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Step-growth or condensation polymerization is a stepwise reaction of bi or multifunctional monomers to form long-chain polymers. As all the monomers are reactive, most of the monomers are consumed at the early stages of the reaction to form small chains of reactive oligomers, which then combine to form long polymer chains in the late stages. Hence, the reaction has to proceed for a long time to achieve high molecular weight polymers.
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Supramolecular polymerization: a coarse grained molecular dynamics study.

Karteek K Bejagam1, Sundaram Balasubramanian1

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A new coarse-grained force field models benzene-1,3,5-tricarboxamide (BTA) self-assembly in nonpolar solvents. BTA molecules form one-dimensional stacks through a cooperative mechanism, with a nucleus size of three.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Supramolecular Chemistry

Background:

  • Benzene-1,3,5-tricarboxamide (BTA) compounds exhibit self-assembly in nonpolar solvents.
  • Modeling this self-assembly requires accurate force fields that capture molecular interactions.
  • The characteristic macrodipole moment of BTA oligomers influences their assembly behavior.

Purpose of the Study:

  • To develop a coarse-grained (CG) force field for simulating BTA self-assembly.
  • To incorporate the intrinsic point dipole of BTA into the CG model.
  • To investigate the self-assembly mechanism and thermodynamics of BTA in nonpolar solvents.

Main Methods:

  • Development of a CG force field with an embedded point dipole.
  • Benchmarking against all-atom simulations for chemical specificity (dimerization and solvation free energies).
  • Simulations in n-nonane to observe self-assembly from dispersed configurations.
  • Calculation of free energy changes for oligomer exchange between assembled and dispersed states.

Main Results:

  • The developed CG force field accurately models BTA self-assembly into one-dimensional stacks.
  • The model successfully captures chemical specificity by matching all-atom results.
  • Free energy calculations reveal a downhill cooperative self-assembly mechanism.
  • The critical nucleus size for BTA self-assembly was determined to be three.

Conclusions:

  • A validated CG force field enables efficient modeling of BTA self-assembly.
  • BTA self-assembly proceeds via a cooperative mechanism initiated by a small nucleus.
  • The CG model provides insights into the thermodynamics governing BTA supramolecular structures.