A 2-site model of fluoroform (CHF3) has been developed for use in simulations of solvation in the near critical regime. The model was optimized to reproduce the critical point and the liquid-vapor coexistence curve of the real fluid using the Gibbs Ensemble Monte Carlo method. Additional Monte Carlo and molecular dynamics simulations demonstrate that this simplified model also reproduces a number of other properties of CHF relevant to its use in simulations of solvation and reaction. Along a near critical isotherm, vapor pressures, dielectric constants, self-diffusion coefficients, and viscosities are all found to be within 15% of experimental values. The main shortcoming of the model appears to be in its representation of the rotational dynamics of CHF3 molecules, which are faster in the model compared to the real fluid by ∼25% at near and above the critical density.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry