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Related Concept Videos

Characteristics and Nomenclature of Homopolymers01:00

Characteristics and Nomenclature of Homopolymers

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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.
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Polymers02:34

Polymers

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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...
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Characteristics and Nomenclature of Copolymers01:24

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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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Cationic Chain-Growth Polymerization: Mechanism00:57

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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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Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

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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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Proofreading01:31

Proofreading

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Synthesis of new DNA molecules is carried out by the enzyme DNA polymerase, which adds nucleotides on the daughter strand complementary to the template DNA strand. DNA polymerase has a higher affinity to add the correct base and ensures fidelity during DNA replication. Furthermore,  it exhibits proofreading activity during replication, using an exonuclease domain that cuts off incorrect nucleotides from the nascent DNA strand.
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Polygrammar: Grammar for Digital Polymer Representation and Generation.

Minghao Guo1,2, Wan Shou1, Liane Makatura1

  • 1Computer Science and Artificial Intelligence Lab, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA.

Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|June 9, 2022
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Summary
This summary is machine-generated.

A new polymer grammar, PolyGrammar, enables comprehensive design and exploration of polymer structures. This formal language approach bridges chemistry and computer science for advanced material discovery.

Keywords:
context-sensitive grammargenerative modelpolymer representation

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Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Formal Language Theory

Background:

  • Polymers possess diverse properties dictated by molecular structure, necessitating clear representation for design exploration.
  • Existing methods struggle with the scale and complexity of polymer structures, limiting comprehensive design models.

Purpose of the Study:

  • To introduce PolyGrammar, a parametric, context-sensitive grammar for representing and generating valid polymer structures.
  • To develop an algorithm for translating polymer structures from SMILES format to the PolyGrammar representation.
  • To demonstrate PolyGrammar's applicability to polyurethane, copolymers, and homopolymers.

Main Methods:

  • Development of PolyGrammar using symbolic hypergraph representation and 14 production rules.
  • Creation of an algorithm to convert Simplified Molecular-Input Line-entry System (SMILES) strings to PolyGrammar format.
  • Testing PolyGrammar's representational capacity with over 600 literature-derived polyurethane structures.

Main Results:

  • PolyGrammar successfully represents and generates all valid polyurethane structures.
  • The translation algorithm efficiently converts SMILES strings to the PolyGrammar representation.
  • PolyGrammar demonstrates extensibility to various polymer types, including copolymers and homopolymers.

Conclusions:

  • PolyGrammar offers a complete, explicit representation and an explainable generative model for polymers.
  • This approach facilitates comprehensive polymer discovery and exploration with validity guarantees.
  • PolyGrammar serves as a foundational blueprint for developing similar grammars in diverse chemical domains.