Polymers

Details

Polymer and CoPolymer example classes.

class flowermd.library.polymers.LJChain(lengths, num_mols, bead_sequence=['A'], bead_mass={'A': 1.0}, bond_lengths={'A-A': 1.0})

Bases: Polymer

Create a coarse-grained bead-spring polymer chain.

Parameters:

  • lengths (int, required) – The number of times to repeat bead_sequence in a single chain.

  • bead_sequence (list; default ["A"]) – The sequence of bead types in the chain.

  • bond_length (dict; optional; default {"A-A": 1.0}) – The bond length between connected beads (units: nm).

  • bead_mass (dict; default {"A": 1.0}) – The mass of the bead types.

class flowermd.library.polymers.PEEK(lengths, num_mols, **kwargs)

Bases: Polymer

Create a Poly(ether-ether-ketone) (PEEK) chain.

Parameters:

  • lengths (int, required) – The number of monomer repeat units in the chain.

  • num_mols (int, required) – The number of chains to create.

class flowermd.library.polymers.PEKK(lengths, num_mols, force_field=None, sequence=None, random_sequence=False, TI_ratio=0.5, seed=24)

Bases: CoPolymer

Create a Poly(ether-ketone-ketone) (PEKK) chain.

The CoPolymer class is used to create a polymer chain with two different monomer types, represented by the para and meta isomeric forms of PEKK.

Parameters:

  • lengths (int, required) – The number of monomer repeat units in the chain.

  • num_mols (int, required) – The number of chains to create.

  • random_sequence (bool, default False) – Creates a random ‘A’ ‘B’ sequence as a function of the AB_ratio.

  • TI_ratio (float, required) – The ratio of meta to para isomers in the chain.

class flowermd.library.polymers.PEKK_meta(lengths, num_mols)

Bases: Polymer

Create a Poly(ether-ketone-ketone) (PEKK) chain.

The bonding positions of consecutive ketone groups takes place on the meta site of the phenyl ring.

Parameters:

  • lengths (int, required) – The number of monomer repeat units in the chain.

  • num_mols (int, required) – The number of chains to create.

class flowermd.library.polymers.PEKK_para(lengths, num_mols)

Bases: Polymer

Create a Poly(ether-ketone-ketone) (PEKK) chain.

The bonding positions of consecutive ketone groups takes place on the para site of the phenyl ring.

Parameters:

  • lengths (int, required) – The number of monomer repeat units in the chain.

  • num_mols (int, required) – The number of chains to create.

class flowermd.library.polymers.PPS(lengths, num_mols, **kwargs)

Bases: Polymer

Create a Poly(phenylene-sulfide) (PPS) chain.

Parameters:

  • lengths (int, required) – The number of monomer repeat units in the chain.

  • num_mols (int, required) – The number of chains to create.

class flowermd.library.polymers.PolyEthylene(lengths, num_mols, **kwargs)

Bases: Polymer

Create a Poly(ethylene) chain.

Parameters:

  • lengths (int, required) – The number of monomer repeat units in the chain.

  • num_mols (int, required) – The number of chains to create.