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trajectory file that specifies how the positions and velocities of particles vary with time. In many respects, MC and MD are equivalent technique (periodic boundary conditions, potentials). Identical results should be obtained for structural analysis and thermodynamic properties. However, thermodynamics properties can be studied only with MD, either at equilibrium or far from equilibrium. 3.5 KIRKWOOD-BUFF THEORY The Kirkwood-Buff (KB) theory of solution (Kang and Smith, 2007) (often called fluctuation theory) employs the grand canonical ensemble to relate macroscopic properties, such as the derivatives of the chemical potentials with respect to concentrations, the isothermal compressibility, and the partial molar volumes, to microscopic properties in the form of spatial integrals involving the radial distribution function. This theory allows one to obtain information regarding some microscopic characteristics of multicomponent mixtures from measurable macroscopic thermodynamic quantities. However, despite its attractiveness, the KB theory was rarely used, until the evolution of computer simulation for two main reasons: (1) The lack of precise data (in particular regarding the composition dependence of the chemical potentials) and (2) The difficulty to obtain simulated radial distribution functions We will use the KB theory to examine the solution behaviour with regard to local composition. The KB theory correlates the local structure with thermodynamic properties .The mathematical formulation of KB theory is given at sections 4.5.3 and 8.4. 44PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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