Abstract
A united-atom force field for ethylene oxide (oxirane) is presented. Parameters for both the dispersive and electrostatic interactions are simultaneously determined by fitting to the experimentally determined critical point, the normal boiling point and two vapor pressures. Vapor and liquid coexistence densities, heats of vaporization and vapor pressures are determined with histogram-reweighting Monte Carlo simulations in the grand canonical ensemble. NpT simulations are used to determine the heat capacity and isothermal compressibility.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
