C-S-H Atomic Structure Simulation

Introduction

This project simulates the atomic structure of C-S-H (Calcium Silicate Hydrate) materials. By adjusting atomic interactions and charge distributions, we can analyze the performance of C-S-H under different calcium-to-silicon ratios(C/S = 1.2–2.3).

Table of Contents

• Installation
• Usage
• Features
• Contributing
• License

Installation

1. Ensure you have Python 3 and the NumPy library installed.
2. Clone this repository:

   git clone https://github.com/HYinSD/CSHModeling
   cd CSHModeling

3. Install the required dependencies: pip install numpy pip install tkinter pip install random

Usage

1. Place the orthorhombic 11 Å tobermorite coordinate file inputcoord.txt in the project root directory.

2. Run the simulation script:

   python CSHModeling.py

3. The output data will be saved in the output.data file.

Features

1. Load atomic data and adjust charge distributions.
2. Expand atomic cells to generate a three-dimensional model.
3. Calculate the number of target aggregates based on calcium-to-silicon ratios.

Contributing

Contributions are welcome! Please raise issues or submit pull requests. Ensure you follow coding standards and guidelines.

License

(Copyright (C) 2024 Shijie Wang (shijiewang54@gmail.com), Hang Yin (yinh@sdau.edu.cn)

CSHModeling is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, you can obtain it from https://www.gnu.org/licenses/old-licenses/gpl-2.0.html.)