Monte Carlo calculation of second and third virial coefficients of linear and star polymers on lattice

Abstract

Articles you may be interested inMonte Carlo calculation of second and third virial coefficients of small-scale comb polymers on lattice A Monte Carlo study of effects of chain stiffness and chain ends on dilute solution behavior of polymers. II. Second virial coefficientAn efficient algorithm for counting contributing terms in the calculation of second and third virial coefficients of the lattice polymer model was proposed. The algorithm was applied to linear and three-arm star polymers. The algorithm's efficiency was demonstrated, and the obtained results were compared to both experimental and computational results already reported. To the authors' best knowledge, the estimation of the third virial coefficient of the three-arm star polymer is the first reported.

Virial coefficients of hard-core attractive Yukawa fluids

“…These coefficients play a vital role in understanding the gas-phase molecular clustering phenomena in simple Lennard-Jones fluids [5] and real fluids such as water [6,7]. Virial coefficients of fluids [8][9][10][11] can be determined by a number of different experimental methods [12][13][14] and from many correlations such as due to Meng et al [15][16][17][18], and Tronopoulos [19,20] which are based on corresponding states principle. These experimental methods and correlations are useful only for the calculation of second and third virial coefficients.…”

Monte Carlo calculation of second and third virial coefficients of small-scale comb polymers on lattice

“…18 The algorithm focuses on the more difficult problem, namely, the A 3 counting. At this point, the problem becomes very challenging in terms of computing: there are as many as M 6 combinations to place three chains such that they have a mutual and simultaneous interaction, and we must count the exact number of unique combinations.…”

“…18 An important point to discuss is the degree to which the two-stage algorithm reduces the number of combinations. ͑3͒ in the current group of combinations or not.…”

Third Virial Coefficient for 4‐Arm and 6‐Arm Star Polymers

“…Results for the higher order coefficients are instead rare, both experimentally and numerically. In recent years some numerical computations of the third osmotic virial coefficient for solutions of polymers of different architecture have been reported 4–11. However, in essentially all works an incorrect expression for the third virial coefficient was used.…”