bauer/lj_monte_carlo
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

readme

Browse Source
This commit is contained in:
Daniel Bauer
2017-01-24 00:01:32 +01:00
parent 409efbcbd4
commit b68e4be2a3
1 changed files with 15 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
README.md
View File

@@ -1,13 +1,25 @@
# lj_monte_carlo # lj_monte_carlo
Simple Lennard Jones Liquid MC simulation implemented in Rust Simple Lennard Jones Liquid MC simulation implemented in Rust
Phase diagram of a 6-12 lj fluid with a cutoff rc of 3.5 sigma: To compile, run:
```
/ release builds are much faster because of enabled lto
cargo build --release /
```
The compiled binary can then be found in ```target/release.```
# Phase diagram of a 6-12 lj fluid
(cutoff rc of 3.5 sigma)
![phase diagram of a lj fluid](https://www.researchgate.net/profile/Billy_Todd/publication/7525791/figure/fig1/AS:280682271133696@1443931276144/FIG-1-Phase-diagram-for-the-6-12-Lennard-Jones-fluid-with-a-cutoff-radius-of-r-c-35.png) ![phase diagram of a lj fluid](https://www.researchgate.net/profile/Billy_Todd/publication/7525791/figure/fig1/AS:280682271133696@1443931276144/FIG-1-Phase-diagram-for-the-6-12-Lennard-Jones-fluid-with-a-cutoff-radius-of-r-c-35.png)
Source: Ge J. et ak., Scaling behavior for a pressure and energy of shearing fluids. Phys Rev 061201, p. 67-68, 2003 Source: Ge J. et ak., Scaling behavior for a pressure and energy of shearing fluids. Phys Rev 061201, p. 67-68, 2003
# Results # Results
![Minimization](results/FoS/FoS.png) Some results obtained during the creation of this project
Minimization with 512 particles
![Function of state](results/FoS/FoS.png) ![Function of state](results/FoS/FoS.png)
Function of state at different temperatures. 512 particles were simulated with applied potential shift and tailcorrection. Displacement scaled to have 33% acceptance rate during 1mio steps. Averages over 100k steps.
![Minimization](results/energy_minimization/energy_minimization.png)