Reaction templates in mcPolymer
Table reaction templates: M, M1, M2 – monomer, P(n), Q(m) – macromolecular species, X , A, B – low molecular species, st – monomer styrene, SCB – short chain branch, TDB – terminal double bond, k – reaction rate coefficient
| Template | Description | |
| 1 | initiator --k--> I + I | initiator decomposition |
| 2 | I + M --k--> P(1) | initiation |
| 3 | st + st + st --k--> P(1) + P(1) | thermal initiation (styrene) |
| 4 | P(n) + M --k--> P(n+1) P(n) + M --k--> Q(n+1) | propagation (homo- or copolymerization) |
| 5 | P(n) + M --k--> Q(n+1,SCB | propagation + SCB |
| 6 | P(n) + P(m) --k--> D(n+m) P(n) + Q(m) --k--> D(n+m) | termination by combination |
| 7 | P(n) + P(m) --k--> D(n) + D(m,TDB) P(n) + Q(m) --k--> D(n) + D(m,TDB) | termination by disproportionation |
| 8 | P(n) --k--> Q(n) P(n) + X --k--> Q(n) P(n) --k--> Q(n) + X | transfer |
| 9 | P(n) + M --k--> D(n) + Q(1) | transfer to monomer |
| 10 | P(n) + D(m, M1) --k--> D(n) + MCRL(m, M2) | transfer to polymer |
| 11 | P(n) --k--> Q(n-s) + D(s) | fragmentation |
| 12 | A --k--> B + C | elementary reaction |
| 13 | A + B --k--> C | elementary reaction |
Application examples for the reaction templates
| Example | model file | |
| 1 | AIBN --kiAIBN--> I + I | Styrene.mcPolymer |
| 2 | I + styrene --kp--> P(n) | Styrene.mcPolymer |
| 3 | styrene + styrene + styrene --kth--> P(1) + P(1) | ATRP.mcPolymer |
| 4 | P(n) + styrene --kp--> P(n+1) P(n) + M --k--> Q(n+1) | Styrene.mcPolymer MMA-S-SG1.mcPolymer |
| 5 | MCR(n) + BA --kpt--> SPR(n,SCB) | BA.mcPolymer |
| 6 | P(n) + P(m) --kt--> D(n+m) SPR(n) + MCR(m) --ktsm--> D(n+m) | Styrene.mcPolymer BA.mcPolymer |
| 7 | PM1M1(n) + PM1M1(m) --ktd11--> D(n) + D(m,TDB) PM1M1(n) + PM2M2(m) --ktd12--> D(n) + D(m,TDB) | MMA-S-SG1.mcPolymer |
| 8 | SPR(n) --kbb--> MCR(n) P(n) + N --kc--> PN(n) N(n) --kd--> P(n) + N | BA.mcPolymer NMP.mcPolymer NMP.mcPolymer |
| 9 | P(n) + styrene --km--> D(n) + P(1) | Styrene.mcPolymer |
| 10 | SPR(n) + D(m,BA) --kmp--> D(n) + MCRL(m,BAX) | BA.mcPolymer |
| 11 | PSCSP(n) --kfrac--> P(n-m) + PSCS(m) | RAFT.mcPolymer |
| 12 | RN --kd--> R + N | NMP.mcPolymer |
| 13 | R + N --kc--> RN | NMP.mcPolymer |