Virial Coefficients via Emscripten
The pages below compute virial coefficients for simple spherical models:
- B2 compute B2 using quadrature or a series expansion.
- B3 compute B3 using fast Fourier transforms (FFT).
- Compute any order coefficient using Mayer-Sampling Monte Carlo.
- J. K. Singh, D. A. Kofke, "Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods", Phys. Rev. Lett. 92, 220601 (2004).
- K. M. Benjamin, J. K. Singh, A. J. Schultz, D. A. Kofke, "Higher-order virial coefficients of water models", J. Phys. Chem. B 111, 11463-11473 (2007).
- R. J. Masters "Virial Expansions", J. Phys.: Condens. Matter 20 283102 (2008).
- A. J. Schultz, D. A. Kofke, "Sixth, seventh and eighth virial coefficients of the Lennard-Jones model", Mol. Phys. 107, 2309-2318 (2009).
- R. J. Wheatley, "Calculation of High-Order Virial Coefficients with Applications to Hard and Soft Spheres", Phys. Rev. Lett. 110, 200601 (2013).
- R. J. Wheatley, A. J. Schultz, H. N. Do, N. Gokul, D. A. Kofke, "Cluster integrals and virial coefficients for realistic molecular models", Phys. Rev. E 101, 051301 (2020).
The code to compute virial coefficients on this site are all written in C and C++. emscripten is used to compile the programs with WebAssembly as the target; the WebIDL Binder is used to expose an object-oriented interface to the C++ code. Performance in JavaScript is slower than the same prorgams compiled as C programs, but still dramatically faster than a native JavaScript implementation. In some cases, (MSMC, computing B(T) parametrically or computing Bn at a single temperatrue with varying accuracy) the work is split into smaller pieces (a short run of steps for MSMC) and control is returned to the browser after each piece.
Please report bugs, errors, suggestions to Andrew Schultz at ajs42@buffalo.edu.