cmelab / cmelab/polybinder

Add a carbon fiber initialization scheme

Open
#88 1 comment 0 reactions 0 assignees View on GitHub
Dominant language
Python
Stars
2
Forks
5
PR merge metrics
No merged PRs in 30d

Description

We need a way to initialize systems and run simulations that will help us model carbon fiber wetting. I have an mbuild function that will generate orthogonal sheets of graphene layers that we can use in the simulation volume. We'd have to make sure to adjust box sizes in a way that account for the desired density of the polymer melt (i.e. expand the box by the thickness of the fiber sheets).

Contributor guide

No contributing guide indexed for this repository

Research direction

Review the existing system-initialization flow and the mbuild function that generates orthogonal graphene sheets. Determine how the simulation volume and polymer-melt density are currently configured. Done means a carbon-fiber initialization scheme exists, uses the sheets in the simulation volume, and accounts for their thickness when sizing the box.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
20/100

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.