PolymerArchitecture.jl

PolymerArchitecture.jl provides a graph representation of the polymer architecture. Based on such representation, equivalent sub-architectures and semi-equivalent sub-architectures of a non-cyclic block copolymer chain can be identified automatically. Equivalent sub-architectures and semi-equivalent sub-architectures are useful for reducing the computational cost of polymer field-theoretic simulations.

To construct a graph representation, polymers defined in the Polymer.jl is required.

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

Usage

Installation

using Pkg
Pkg.add("PolymerArchitecture")

Defining a Polymer

PolymerArchitecture.jl works with polymer models defined using Polymer.jl. First, define your polymer chain. Here is an example of an ABA triblock copolymer:

using Polymer
using Polymer: branchpoints, freeends

# Define segments
sA = KuhnSegment(:A)
sB = KuhnSegment(:B)

# Define topology points
eb = branchpoints(2)
fe = freeends(2)

# Define blocks
A1 = PolymerBlock(:A1, sA, 0.3, eb[1], fe[1])
A2 = PolymerBlock(:A2, sA, 0.3, eb[2], fe[2])
B = PolymerBlock(:B, sB, 0.4, eb[1], eb[2])

# Create the block copolymer
chainABA = BlockCopolymer(:ABA, [A1, A2, B])

Building the Graph

Convert the BlockCopolymer object into a graph representation:

using PolymerArchitecture

g = BlockCopolymerGraph(chainABA)

Classifying Architectures

You can identify the architecture type of the polymer chain:

arch_type = chaintype(chainABA)
println(arch_type) # Output: LinearArchitecture()

Finding Equivalent Sub-Architectures

The package can identify equivalent blocks and sub-architectures, which is useful for symmetry reduction in polymer field-theoretic simulations (both SCFT and FTS).

eqblocks = group_equivalent_blocks(chainABA)
# Or
eqblocks = group_equivalent_blocks(g)
# 3-element Vector{Vector{Pair{Int64, Int64}}}:
#  [2 => 1, 4 => 3]
#  [1 => 3, 3 => 1]
#  [1 => 2, 3 => 4]

You can also consult the test codes reside in the test folder to learn more.

See how PolymerArchitecture.jl is used in practice.

Contribute

• Star the package on github.com.
• File an issue or make a pull request on github.com.
• Contact the author via email lyx@fudan.edu.cn.

Links

• Yi-Xin Liu Research Group
• Source code
• Additional resources