Resources

less than 1 minute read

Codes

MMoCa, a Multi-purpose Monte Carlo simulation package for molecular systems.

Cylindrical Pressure Tensor, a post-analysis code for calculating the local pressure tensor in cylindrical geometries.

Spherical Pressure Tensor, a post-analysis code for calculating the local pressure tensor in spherical geometries.

Ternary Phase Diagram, a MATLAB code to construct the ternary phase diagram for polymer/solvent/non-solvent system using Flory-Huggins theory.

IAST, a MATLAB code for the Ideal Adsorbed Solution Theory (IAST) calculation, based on the original model by Myer & Prausnitz (1965).

Notes

Here are some notes I wrote to clarify the concepts and confusions on different topics. If you spot any errors in my notes, please feel free to contact me at kaihangshi0@gmail.com!

Theory behind the string method in collective variables

Why do we use the natural logarithm in statistical mechanics?

Can Ewald summation method deal with non-neutrality in 2D and 3D system?

Radial distribution function

Efficiency of the Carnot cycle

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