Vapour-liquid equilibria of the hard core Yukawa fluid

Abstract

Techniques which extend the range of applicability of the Gibbs ensemble technique for particles which interact with a hard core potential are described. The power of the new technique is demonstrated in a numerical study of the vapour-liquid coexistence curve of the hard core Yukawa fluid.

The mean spherical approximation for a dipolar Yukawa fluid

“…The agreement of the MSA and simulation coexistence curves is quite good. We find that our results for Yukawa fluid are essentially the same as the results from the literature, 19 which proves that the program is reliable. We have examined the question of whether chain-like structures of the dipoles are formed.…”

Virial coefficients of hard-core attractive Yukawa fluids

“…Table 8 presents all the estimated critical properties based on different truncated series. The literature values of estimated critical temperature of Yukawa fluids substantially varies as these properties are determined from different means such as perturbation theory [66], exact MSA [44], truncated MSA [47] up to fifth term, Gibbs ensemble Monte Carlo simulation (GEMC) [57,67] and grand-canonical transition matrix Monte Carlo simulation (GC-TMMC) [51]. The performance of different truncated VEOS for the estimation of critical temperature fluctuates with the interaction parameter.…”

“…Such calculations are being conducted using canonical ensemble Monte Carlo (CMC) [48,55] and canonical ensemble molecular dynamics (CMD) [55] for structure and thermodynamic properties. However, for phase equilibria calculations Gibbs ensemble Monte Carlo (GEMC) [48,56,57] and grand-canonical transition matrix Monte Carlo (GC-TMMC) [51] techniques have been used preferentially.…”

Novel perturbation approach for the structure factor of the attractive hard-core Yukawa fluid

“…Another important feature of the Y fluid is that with decreasing the range of attraction, i.e., with increasing the range parameter z, its critical point temperature decreases toward its triple point temperature. [11][12][13][14] This means that critical events in the system characterized by the range parameter z will always correspond to the supercritical temperatures for the system that is characterized by the larger value of the range parameter, z 0 Ͼ z. Additionally, there is enough evidence that when the attractive range becomes, approximately, less than one-sixth of the hard-core diameter ͑i.e., when z 0 Ϸ 6͒ the liquid phase in such a Y fluid disappears completely. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] In general, the static structure factor S͑k͒, which is the main objective of present study, can be calculated as the Fourier transform of the total correlation function.…”