Gallery | REACTER

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GALLERY

Selected Publications Citing the REACTER Protocol.

Please get in touch if you have a cool video utilizing REACTER!

Building a polystyrene chain using REACTER

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Building a polystyrene chain using REACTER

A polystyrene 50-mer chain is created from scratch using the new 'create atoms' feature of the REACTER protocol, implemented in LAMMPS as 'fix bond/react'. The positions of new atoms are determined using a best-fit of existing atoms in the reaction site. For more details visit www.reacter.org or see Gissinger, Jensen and Wise (Macromolecules, 2020): https://doi.org/10.1021/acs.macromol.0c02012

Large-scale nylon 6,6 model using REACTER

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Large-scale nylon 6,6 model using REACTER

Large-scale reactive molecular dynamics simulation of the polymerization of nylon 6,6 using the REACTER protocol (implemented in LAMMPS as fix bond/react). Visit reacter.org for more info. Posted with permission from Gissinger, Jensen and Wise (Macromolecules, 2020): https://doi.org/10.1021/acs.macromol.0c02012

Polystyrene polymerization using REACTER

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Polystyrene polymerization using REACTER

Reactive molecular dynamics simulation of the polymerization of polystyrene using the REACTER protocol (implemented in LAMMPS as fix bond/react). Visit reacter.org for more info. Posted with permission from Gissinger, Jensen and Wise (Macromolecules, 2020): https://doi.org/10.1021/acs.macromol.0c02012

HDDA photopolymerization using reactive MD

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HDDA photopolymerization using reactive MD

Dynamic 'heat-map' of crosslinking during the simulated polymerization of 1,6-hexanediol diacrylate (HDDA) using reactive molecular dynamics (MD). Yellow and red indicates atoms with more inter-acrylate bonds. "On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study," Karnes et al., The Journal of Physical Chemistry B, 2020. Posted with permission from the authors. Link to paper: https://doi.org/10.1021/acs.jpcb.0c05319

PEGDA photopolymerization using reactive MD

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PEGDA photopolymerization using reactive MD

Dynamic 'heat-map' of crosslinking during the simulated polymerization of poly(ethylene glycol) diacrylate (PEGDA) using reactive molecular dynamics (MD). Yellow and red indicates atoms with more inter-acrylate bonds. "On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study," Karnes et al., The Journal of Physical Chemistry B, 2020. Posted with permission from the authors. Link to paper: https://doi.org/10.1021/acs.jpcb.0c05319

PETA photopolymerization using reactive MD

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PETA photopolymerization using reactive MD

Dynamic 'heat-map' of crosslinking during the simulated polymerization of pentaerythritol triacrylate (PETA) using reactive molecular dynamics (MD). Yellow and red indicates atoms with more inter-acrylate bonds. "On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study," Karnes et al., The Journal of Physical Chemistry B, 2020. Posted with permission from the authors. Link to paper: https://doi.org/10.1021/acs.jpcb.0c05319

Polyethylenimine (PEI) undergoing polymerization

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Polyethylenimine (PEI) undergoing polymerization

Example of PEI dimer formation via a linear bonding reaction. "Construction of polydisperse polymer model and investigation of heat conduction: A molecular dynamics study of linear and branched polyethylenimine," Kawagoe et al., Polymer 2019. Posted with permission from the authors. Link to paper: https://doi.org/10.1016/j.polymer.2019.121721

Branched polyethylenimine (PEI) polymer

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Branched polyethylenimine (PEI) polymer

Sample of synthesized 26-mer hyper-branched PEI. "Construction of polydisperse polymer model and investigation of heat conduction: A molecular dynamics study of linear and branched polyethylenimine," Kawagoe et al., Polymer 2019. Posted with permission from the authors. Link to paper: https://doi.org/10.1016/j.polymer.2019.121721

Polydisperse melt of branched polyethylenimine (PEI) chains

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Polydisperse melt of branched polyethylenimine (PEI) chains

Sample of a polydisperse PEI system (hydrogen atoms are not shown). "Construction of polydisperse polymer model and investigation of heat conduction: A molecular dynamics study of linear and branched polyethylenimine," Kawagoe et al., Polymer 2019. Posted with permission from the authors. Link to paper: https://doi.org/10.1016/j.polymer.2019.121721

Custom reaction constraints using REACTER

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Custom reaction constraints using REACTER

Reaction constraints can be used to enforce a certain orientation between reacting molecules.. See reacter.org for more info.

Deleting reaction by-products using REACTER

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Deleting reaction by-products using REACTER

Deletion of specific atoms during a reaction occurrence. Visit reacter.org for more info.

Bond-breaking reaction using REACTER

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Bond-breaking reaction using REACTER

Result of a classical molecular dynamics simulation of two molecules undergoing chain scission. Visit reacter.org for more info.

Simple Epoxy Crosslinking using REACTER

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Simple Epoxy Crosslinking using REACTER

Classical molecular dynamics simulation of a simple epoxy crosslinking reaction using the REACTER method (implemented in LAMMPS as fix bond/react). Visit reacter.org for more info. Posted with permission from Gissinger, Jensen and Wise (Polymer, 2017): https://www.researchgate.net/publication/319895446_Modeling_chemical_reactions_in_classical_molecular_dynamics_simulations

Nylon polycondensation using REACTER

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Nylon polycondensation using REACTER

Classical molecular dynamics simulation of the polymerization reaction of nylon 6,6 using the REACTER method (implemented in LAMMPS as fix bond/react). Visit reacter.org for more info. Posted with permission from Gissinger, Jensen and Wise (Polymer, 2017): https://www.researchgate.net/publication/319895446_Modeling_chemical_reactions_in_classical_molecular_dynamics_simulations

Polymerized nylon molecules using REACTER

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Polymerized nylon molecules using REACTER

Result of a classical molecular dynamics simulation of polymerizing nylon 6,6 monomers (1,600 monomers initially) using the REACTER method (implemented in LAMMPS as fix bond/react). Final polymer chains are shown unwrapped from simulation box. Visit reacter.org for more info. Posted with permission from Gissinger, Jensen and Wise (Polymer, 2017): https://www.researchgate.net/publication/319895446_Modeling_chemical_reactions_in_classical_molecular_dynamics_simulations

Phase separation of water molecules using REACTER

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Phase separation of water molecules using REACTER

Result of a classical molecular dynamics simulation of water molecules phase separating from a polymerizing nylon 6,6 matrix using the REACTER method (implemented in LAMMPS as fix bond/react). Visit reacter.org for more info. Posted with permission from Gissinger, Jensen and Wise (Polymer, 2017): https://www.researchgate.net/publication/319895446_Modeling_chemical_reactions_in_classical_molecular_dynamics_simulations

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