44 lines
2.1 KiB
Markdown
44 lines
2.1 KiB
Markdown
# lj_monte_carlo
|
|
Simple Lennard Jones Liquid MC simulation implemented in Rust
|
|
|
|
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)
|
|
|
|
Source: Ge J. et ak., Scaling behavior for a pressure and energy of shearing fluids. Phys Rev 061201, p. 67-68, 2003
|
|
|
|
|
|
# Results
|
|
Some results obtained during the creation of this project
|
|
|
|
## Function of State
|
|
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.
|
|
|
|
|
|
|
|
Energy minimization for a box of 2048 particles at T=0.9 and Density=0.7
|
|
|
|
## Coexisting liquid/vapor phases
|
|
**2048 particles** were inserted into a box at **T=1.0** and **density=0.85** (**Dimensions 13.406/13.406/40.218**), **no tailcorrection, cutoff 2.5**. The particles filled 1/3 of the box with vacuum space above and below the liquid slab. Finally, a simulation was run for **50000+5000 Cycles** (each 2048 steps) writing a frame every cycle.
|
|
|
|
Density profile avg. over the last 5000 cycles.
|
|
|
|
|
|
|
|
Chemical potential over all 55000 cycles. z=11.07 and z=27.57 were chosen as liquid boundaries. For every frame, 100 particles insertions per phase were performed.
|
|
|
|
|
|
Surface tension: Running average over the last 5000 Cycles.
|
|
P_zz: -0.05981
|
|
P_xy: -0.06715
|
|
Tension: 0.14756
|
|
**TODO shift virial**
|
|
**TODO Large sampling is required here. Tension has lots of ups and downs over the 5000 steps (.1 to .25). Increase number of steps to get a better average.**
|