Monte Carlo simulation studies are performed for the Lennard-Jones-like two Yukawa (LJ2Y) potential to show how properties of this model fluid depend on the replacement of soft repulsion by hard-core repulsion. Different distances for the positioning of hard-core have been explored. We have found that for temperatures slightly lower and slightly higher than the critical point temperature for the Lennard-Jones fluid, the placement of the hard-core at distances shorter than zero-potential energy is well justified by thermodynamic properties that are practically the same as in the original LJ2Y model without hard-core. However, going to extreme conditions with the high temperature one should be careful since the presence of the hard-core provokes changes in the properties of the system. The later is extremely important when the mean-spherical approximation (MSA) theory is applied to the treatment of the Lennard-Jones-like fluid.
All that doth flow we cannot liquid name Or else would fire and water be the same; But that is liquid which is moist and wet Fire that property can never get. Then 'its not cold that doth the fire put out But 'tis the wet that makes it die, no doubt.
As an attempt to assess the effect of the long-range electrostatic interactions in solutions of electrolytes, a simple short-range model (SSM) of electrolytes made up of primitive water and primitive ions (i. e., ions whose Coulombic interaction with water has been replaced by a triangular-well interaction) has been considered to compute the potential of mean force. The sizes of the primitive ions have been set so as to approximate realistic NaCl, LiI, and CsCl electrolytes. It is shown that despite the missing longrange Coulombic interaction the model captures the basic features of real electrolytes while the indirect, i.e. water mediated, potential of mean force in the SSM is in qualitative agreement with that of realistic models.
Virial coefficients B 2 through B 4 and the vapor-liquid equilibria for the EXP6 and 2-Yukawa (2Y) fluids have been determined using numerical integrations and Gibbs ensemble simulations, respectively. The chosen 2Y models have been recently determined as an appropriate reference fluid for the considered EXP6 models.
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