Monte Carlo simulations, molten salt

Molecular dynamics and Monte Carlo simulations have been extensively applied to molten salts since 1968 to study structure, thermodynamic properties, and dynamic properties from a microscopic viewpoint. Several review papers have been published on computer simulation of molten salts. " Since the Monte Carlo method cannot yield dynamic properties, MD methods have been used to calculate dynamic properties. 

The perturbation theories for molten salts of Harada et al. [114, 141] use a hypothetical fluid obeying the RPM as a reference, leaning on the Monte Carlo simulations of Larsen [109,110] for such a fluid. Two state variables are employed the reduced temperature T and the reduced packing fraction yr defined in terms of the interionic distance parameter d as ... 

Margheritis C, Sinistri C (1988) The soft ion model in Monte Carlo simulation of molten salts. Z Naturforsch 43a 129-132... 

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... 

Table 3.7 Molten salt structural data from computer simulations Monte Carlo (MC) or molecular dynamics (MD)...

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