Polymer.jl

Polymer.jl defines a common interface to describe a polymer system.

Warning: Be aware that this package is currently under active development. The interface is highly unstable and subjects to change frequently.

Usage

Construct a PolymerSystem object form scratch

julia> using Polymer

# Create A and B monomers.
julia> sA = KuhnSegment(:A)
julia> sB = KuhnSegment(:B)

# Create free end and branch point (joint)
julia> eA = FreeEnd(:A1)
julia> eAB = BranchPoint(:AB)
julia> eB = FreeEnd(:B1)

# Create A and B blocks
julia> A = PolymerBlock(:A, sA, 0.5, eA, eAB)
julia> B = PolymerBlock(:B, sB, 0.5, eB, eAB)

# Create a AB diblock copolymer chain
julia> chainAB = BlockCopolymer(:AB, [A,B])

# Create a homopolymer chain
julia> hA = PolymerBlock(:hA, sA, 1.0, FreeEnd(), FreeEnd())
julia> chainA = BlockCopolymer(:hA, [hA])

# Create components
julia> polymerAB = Component(chainAB; ϕ=0.5)
julia> polymerA = Component(chainA; ϕ=0.5)

# Create AB/A polymer blend system.
julia> AB_A = PolymerSystem([polymerAB, polymerA]; χN_map=Dict([:A, :B]=>20.0))

Convenient functions are also provided to create common polymer chains and systems. For example, above AB chain, A chain, AB/A polymer blend system can be simply created by a single line of code, respectively.

julia> diblock_chain() # AB chain
julia> homopolymer_chain() # A chain
julia> AB_A_system() # AB/A polymer blend

Properties

julia> abc = linear_ABC()
julia> Polymer.block_labels(abc) # get block labels
julia> ab_a = AB_A_system()
julia> Polymer.block_labels(:AB, ab_a) # get block labels of a specific component

Available properties are listed below:

specie_object, specie_objects, isconfined, ischarged, χN, χNmap, χNmatrix, multicomponent, ncomponents, specie, species, nspecies, systemtype, component_number_type, specie_number_type, label, name, components, component, component_label, component_id, ϕs, ϕ, α, αs, molecules, molecule, molecule_label, molecule_id, molecule_labels, molecule_ids, isfreeblockend, block_ends, segment, nblocks, blocks, block_label, block_labels, block_id, block_ids, block_lengths, block_length, block_specie, block_bs, block_b, b, bs, getparam, ϕ̄

Update/Modify a PolymerSystem object

Parameters in a parameters can be achieved or updated easily via update! or setparam! function. There are two kinds of parameter defined by AbstractParameter and AbstractControlParameter, respectively. The first kind makes lower level setting of parameters possible. However, it is more complicated and the signature of update! is less unified. The second kind provides a convenient and unified way to read and write a PolymerSystem instance. However, it only supports update a single value of any parameter. One can use AbstractControlParameter to define a parameter which is considered to be an independent variable in a set of simulations or for construction of a phase diagram. Currently, there are 5 concrete types of AbstractControlParameter:

• ϕControlParameter
• αControlParameter
• χNControlParameter
• fControlParameter
• bControlParameter

julia> system = AB_A_system()
# ϕAB = 0.5, ϕA = 0.5
julia> ϕA = ϕControlParameter(:hA, system)  # ϕA is the control parameter
julia> update!(system, 0.6, ϕA)  # ϕAB will be updated accordingly due to the conservation of mass.
# ϕAB = 0.4, ϕA = 0.6

For more details, consult the testing codes reside in test folder.

Serialization and configurations

Based on Configurations.jl, we can serialize a PolymerSystem object to a PolymerSystemConfig object. Then the PolymerSystemConfig object can be saved to a YAML file.

julia> config = to_config(AB_A_system())
julia> save_config("./AB_A.yml", config)

We can load the PolymerSystemConfig object back from the YAML file. Then we can re-construct the PolymerSystem object from the PolymerSystemConfig object.

julia> config = load_config("./AB_A.yml", PolymerSystemConfig)
julia> AB_A = Polymer.make(config)
# or
julia> AB_A = PolymerSystem(config)

Contribute

• Star the package on github.com.
• File an issue or make a pull request on github.com.
• Contact the author via email [email protected].

Links

• Source code