A MONTE-CARLO METHOD FOR SIMULATING ASSOCIATING FLUIDS

We present association biased Monte Carlo (ABMC), a Monte Carlo method , which is ergodic, microscopically reversible, and specifically desig ned to simulate associating fluids with long-ranged center-to-center i nteractions. The canonical ensemble (NVT) algorithm biases sampling to regions of configuration space where particle association is likely t o occur, and provides efficient simulation of associating fluids over a broad range of densities. The usual canonical ensemble (NVT) thermod ynamic variables (ensemble average internal energy and pressure), as w ell as the pair distribution functions are presented. The distribution s of associated clusters are presented at a selection of state points and are compared with predictions of thermodynamic perturbation theory for the model system. We also present the Simulation results for a sy mmetric, binary associating fluid with a single site on each particle.