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Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
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Epoxides that are three-membered ring systems are more reactive than other cyclic and acyclic ethers. The high reactivity of epoxides originates from the strain present in the ring. This ring strain acts as a driving force for epoxides to undergo ring-opening reactions either with halogen acids or weak nucleophiles in the presence of mild acid. The acid catalyst converts the epoxide oxygen, a poor leaving group, into an oxonium ion, a better leaving group, making the reaction feasible. The...
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SN2 substitutions and E2 eliminations of alkyl halides proceed via a concerted pathway. While the nucleophile attacks the alpha carbon in SN2 reactions, it functions as a strong base and abstracts a beta hydrogen in the E2 mechanism. The rate-limiting transition state in E2 elimination reactions is characterized by partially broken carbon–hydrogen and carbon–halogen bonds and a partially formed pi bond between the alpha and beta carbons. The beta hydrogen and halide are eliminated...
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Entropy-driven segregation in epoxy-amine systems at a copper interface.

Satoru Yamamoto1, Keiji Tanaka2

  • 1Centre for Polymer Interface and Molecular Adhesion Science, Kyushu University, Fukuoka 819-0395, Japan. s-yamamoto@cstf.kyushu-u.ac.jp.

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|December 16, 2020
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Summary
This summary is machine-generated.

Molecular dynamics simulations reveal that smaller epoxy and amine molecules segregate at copper interfaces, enhancing adhesion. This interfacial segregation, driven by entropy, persists after curing and is influenced by molecular size and shape.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Interfacial segregation, where specific components enrich at the interface, alters epoxy resin composition compared to the bulk.
  • Understanding epoxy-amine interactions at the adherend surface is crucial for optimizing adhesion and network formation.

Purpose of the Study:

  • To investigate the entropic factors governing interfacial segregation in epoxy-amine mixtures at a copper interface.
  • To analyze the impact of molecular size and shape on segregation before and after curing using molecular dynamics simulations.

Main Methods:

  • Full-atomistic molecular dynamics (MD) simulations were employed to model epoxy and amine mixtures at a copper interface.
  • The study analyzed segregation behavior and curing kinetics at the interface versus the bulk.

Main Results:

  • Smaller epoxy and amine molecules preferentially segregated at the interface, a phenomenon driven by packing and translational entropy.
  • This segregation was maintained post-curing, with no segregation observed for similarly sized molecules.
  • The curing reaction proceeded slower at the interface, leaving a higher concentration of unreacted molecules.
  • Linear molecules exhibited greater segregation than round-shaped molecules of comparable volume.

Conclusions:

  • Molecular size disparity is a key factor driving interfacial segregation through entropic effects.
  • Interfacial segregation influences curing kinetics and the final network structure.
  • These simulation-based insights provide a molecular-level understanding of interfacial adhesion phenomena, complementing experimental approaches.