From 8e528c71ebe7be9c6402b8fd1d57e6eaefa5fb12 Mon Sep 17 00:00:00 2001 From: bauer Date: Fri, 3 Feb 2017 08:54:27 +0100 Subject: [PATCH] more results --- README.md | 22 ++++++++++++++++++---- 1 file changed, 18 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index ff2f5b1..5486e68 100644 --- a/README.md +++ b/README.md @@ -4,12 +4,12 @@ Simple Lennard Jones Liquid MC simulation implemented in Rust To compile, run: ``` // release builds are much faster because of enabled lto -cargo build --release +cargo build --release ``` The compiled binary can then be found in ```target/release.``` -# Phase diagram of a 6-12 lj fluid +## 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) Source: Ge J. et ak., Scaling behavior for a pressure and energy of shearing fluids. Phys Rev 061201, p. 67-68, 2003 @@ -18,8 +18,22 @@ Source: Ge J. et ak., Scaling behavior for a pressure and energy of shearing flu # Results Some results obtained during the creation of this project - -![Function of state](results/FoS/FoS.png) +## 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. +![Function of state](results/FoS/FoS.png) ![Minimization](results/energy_minimization/energy_minimization.png) +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. +![Density profile](results/coexisting/density_z.png) + + +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. +![Chemical potential](results/coexisting/chem_pot.png) + +Surface tension: Running average over the last 5000 Cycles. **TODO shift virial** +![Surface tension](results/coexisting/surface_tension.png)