Supported Reactions

AutoREACTER is currently in v0.3. At this stage of development, the reaction library supports a broad range of step-growth and chain-growth polymerization reactions, including polycondensation, transesterification, polyaddition, hydrolysis initiation, and addition polymerization.

The core Detector module automatically identifies the following functional groups and maps them to their respective reaction pathways.

Important: If your input.json contains monomers with functional groups outside of this list, AutoREACTER will classify them as non-reactive molecules (which you can choose to retain as solvents/additives or discard).

NOTE: Certain force fields do not support all atom types; for example, iodine (I) is sometimes unsupported.

1. Polyesterification

These reactions form ester linkages (-COO-) and typically release water (H₂O), alcohols (R-OH), or hydrogen halides (e.g., HCl) as byproducts.

  • Hydroxy Carboxylic Acid Polycondensation

  • Reactants: -OH + -COOH

  • Hydroxy Carboxylic Acid and Hydroxy Carboxylic Acid Polycondensation

  • Reactants: -OH + -COOH (Intermolecular)

  • Hydroxy Acid Halides Polycondensation

  • Reactants: -OH + -COX where X = Cl, Br, I

  • Hydroxy Acid Halides Hydroxy Acid Halides Polycondensation

  • Reactants: -OH + -COX where X = Cl, Br, I (Intermolecular)

  • Diol and Di-Carboxylic Acid Polycondensation

  • Reactants: Two -OH groups + Two -COOH groups

  • Diol and Di-Acid Halide Polycondensation

  • Reactants: Two -OH groups + Two -COX groups where X = Cl, Br, I

  • Diol and Di-Carboxylic Ester Polycondensation (Transesterification)

  • Reactants: Two -OH groups + Two ester groups (-COOR)

2. Polyamidation

These reactions form amide linkages (-CONH-) and typically release water (H₂O) or hydrogen halides (e.g., HCl) as byproducts.

  • Amino Acid Polycondensation

  • Reactants: -NH₂ / -NH- + -COOH

  • Amino Acid and Amino Acid Polycondensation

  • Reactants: -NH₂ / -NH- + -COOH (Intermolecular)

  • Di-Amine and Di-Carboxylic Acid Polycondensation

  • Reactants: Two amine groups (-NH₂ / -NH-) + Two -COOH groups

  • Di-Amine and Di-Carboxylic Acid Halide Polycondensation

  • Reactants: Two amine groups (-NH₂ / -NH-) + Two -COX groups where X = Cl, Br, I

  • Hydrolytic Initiation of Caprolactam

  • Reactants: Water (H₂O) + Lactam ring opening

3. Polyanhydride Formation

These reactions form anhydride linkages (-CO-O-CO-) and typically release hydrogen halides (e.g., HCl) as byproducts.

  • Carboxylic Acid and Acid Halide Polycondensation

  • Reactants: -COOH + -COX where X = Cl, Br, I

  • Carboxylic Acid and Acid Halide Copolycondensation

  • Reactants: Mixed -COOH + -COX copolymerization systems

4. Polythioesterification

These reactions form thioester linkages (-COS-) and typically release water (H₂O) or hydrogen halides (e.g., HCl) as byproducts.

  • Dithiol and Di-Carboxylic Acid Halide Polycondensation

  • Reactants: Two -SH groups + Two -COX groups where X = Cl, Br, I

  • Dithiol and Di-Carboxylic Acid Polycondensation

  • Reactants: Two -SH groups + Two -COOH groups

5. Mixed Polyester/Polythioester Formation

These reactions are supported for hydroxy–thiol monomers reacting with acid halides. Depending on the reacting group, either an ester or thioester linkage can be formed.

  • Hydroxy-Thiol and Di-Carboxylic Acid Halide Polycondensation through Hydroxy Group

  • Reactants: -OH + -COX where X = Cl, Br, I

  • Hydroxy-Thiol and Di-Carboxylic Acid Halide Polycondensation through Thiol Group

  • Reactants: -SH + -COX where X = Cl, Br, I

6. Polyurethane, Polythiourethane, and Polyurea Formation

These reactions form urethane, thiourethane, or urea linkages via polyaddition pathways.

  • Diol and Di-Isocyanate Polyaddition (Polyurethane Formation)

  • Reactants: Two -OH groups + Two isocyanate groups (-NCO)

  • Dithiol and Di-Isocyanate Polyaddition (Polythiourethane Formation)

  • Reactants: Two -SH groups + Two isocyanate groups (-NCO)

  • Di-Amine and Di-Isocyanate Polyaddition (Polyurea Formation)

  • Reactants: Two amine groups (-NH₂ / -NH-) + Two isocyanate groups (-NCO)

7. Epoxy-Amine Addition and Crosslinking

These reactions model step-growth/network formation between amine curing agents and epoxy rings.

  • Primary Amine and Epoxide Polyaddition (First Addition)

  • Reactants: Primary amine (-NH₂) + Epoxide ring

  • Secondary Amine and Epoxide Polyaddition (Second Addition / Crosslink)

  • Reactants: Secondary amine (-NH-) + Epoxide ring

8. Vinyl and Fluoropolymer Addition Polymerization

These chain-growth pathways model radical initiation, propagation, and copolymerization of vinyl and fluorinated monomers.

  • Vinyl Addition Polymerization Initiation

  • Reactants: Vinyl double bonds (-CH=C-)

  • Vinyl Addition Polymerization Propagation

  • Reactants: Vinyl monomer + Chain-end radical

  • Vinyl Copolymerization

  • Reactants: Mixed vinyl monomer systems

  • Tetrafluoroethylene Addition Polymerization Initiation

  • Reactants: Tetrafluoroethylene (TFE) self-initiation

  • Tetrafluoroethylene Addition Polymerization Propagation

  • Reactants: Tetrafluoroethylene monomer + TFE radical chain-end

9. Polycarbonate Formation

These reactions build carbonate linkages via condensation or transcarbonation.

  • Diol and Phosgene Polycondensation (Polycarbonate Formation)

  • Reactants: Two -OH groups + Phosgene (COCl₂)

  • Diol and Diphenyl Carbonate Polycondensation (Transcarbonation)

  • Reactants: Two -OH groups + Diphenyl carbonate

10. Polysiloxane Formation

These pathways handle hydrolysis of chlorosilanes and condensation of silanols into silicone chains.

  • Dichlorosilane Hydrolysis to Silanol

  • Reactants: Dichlorosilane (-Si-Cl) + Water (H₂O)

  • Silanediol Polycondensation (Polysiloxane Formation)

  • Reactants: Silanediols (-Si-OH)

  • Silanediol and Silanediol Copolycondensation (Polysiloxane Formation)

  • Reactants: Mixed silanediol systems

11. Thiol-Ene Click Polymerization

  • Dithiol and Diene Thiol-Ene Click Polymerization

  • Reactants: Dithiol (-SH) + Diene (-C=C-)

NOTE: If you would like support for a specific reaction, please open an issue on AutoREACTER GitHub Repository.