COMPUTER SIMULATION AND GENERAL CORRELATION OF THERMODYNAMIC PROPERTIES OF POLAR FLUIDS
Abstract
Thermodynamic properties of chemical substances are required for design and development of chemical processes. The required property information has traditionally been based on experimental measurement extended by theoretical derivations. With the advent of large computers, it has become possible to generate the basic data by computer simulation. In this work we generate by computer simulation thermodynamic data for Stockmayer fluids which are a class of polar substances for which basic data are scarce. The Monte Carlo technique is a powerful method of computer simulation for equilibrium properties. In this work an efficient computer program is prepared to implement the enormous number of repetitious MC calculations. New computing procedures are devised for the efficient evaluation of mathematical functions. Long range dipolar interaction contribution is analyzed. New procedures are devised to implement grand canonical ensemble calculations, and thereby to determine imminently unstable states. Data are reported for the PVT, free energy, and configurational energy of the super critical fluid, and the subcritical gas and liquid. Pressures and densities are calculated for co-existing gas and liquid including states close to the critical. The critical state is estimated. The effect of the dipole of the Stockmayer molecules is examined and its quantitative nature agrees with that of real polar fluids. The quantitative result will be basic for the development of correlations and accurate equations of state.
Degree
Ph.D.
Subject Area
Chemical engineering
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