Computer Simulation Studies of Molten Salts

Computer simulations have been applied to studies of the structure of molten salts along two lines one is the fi ee standing application of the computer simulation to obtain the partial pair correlation functions, the other is the refining of x-ray and neutron diffraction and EXAFS measurements by means of a suitable model. In both cases a suitable potential function for the interactions of the ions must be employed, as discussed in Sect. 3.2.4. Such potential functirms are employed in both the Monte Carlo (MC) and the molecular dynamics (MD) simulation methods. A further aspect that has been considered in the case of molten salts is the long range coulombic interaction that exceeds the limits of the periodic simulation boxes usually involved (for 1000 ions altogether), requiring the Ewald summation that is expensive in computation time and is prone to truncation errors if not applied carefully. 

Woodcock and Singer [117] were among the early persons who studied the structure of molten salts, in their case potassium chloride at 772 and 1033 °C, by means of Monte Carlo computer simulations. At about the same time Woodcock [118] reported the partial pair correlation functions for molten lithium chloride at 1000 °C obtained by molecular dynamics simulations. 

Many authors have since then applied Monte Carlo (MC) and molecular dynamics (MD) simulations to molten salts. The simulations yielded the partial pair correlation functions, from which the inter-ionic distances and coordination numbers were deduced, as shown in Table 3.7. Generally the interionic distances were 

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