TY - JOUR
T1 - Determination of the chemical potentials of polymeric systems from Monte Carlo simulations
AU - Kumar, Sanat K.
AU - Szleifer, Igal
AU - Panagiotopoulos, Athanasios Z.
PY - 1991
Y1 - 1991
N2 - We propose a new computer-simulation technique, based on the Widom test-particle method, to calculate the chemical potentials of components in a polymeric system. The technique is based on the insertion of test segments onto a polymer and is applicable for any chain length at gas and liquidlike densities. We perform sample calculations on homopolymers and show that the proposed technique allows for the enumeration of their thermodynamic behavior in the subcritical and supercritical temperature ranges.
AB - We propose a new computer-simulation technique, based on the Widom test-particle method, to calculate the chemical potentials of components in a polymeric system. The technique is based on the insertion of test segments onto a polymer and is applicable for any chain length at gas and liquidlike densities. We perform sample calculations on homopolymers and show that the proposed technique allows for the enumeration of their thermodynamic behavior in the subcritical and supercritical temperature ranges.
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U2 - 10.1103/PhysRevLett.66.2935
DO - 10.1103/PhysRevLett.66.2935
M3 - Article
C2 - 10043657
AN - SCOPUS:0000713003
SN - 0031-9007
VL - 66
SP - 2935
EP - 2938
JO - Physical review letters
JF - Physical review letters
IS - 22
ER -