ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We carry out Monte Carlo (MC) simulation as well as solution of the Chandler–Silbey–Ladanyi (CSL) equations with self-consistent closures for symmetric hard dumbbells with bond lengths L=0.1, 0.4, 0.6, 0.8, and 1.0. The consistency conditions include the zero-separation theorems, the pressure consistency (Pv=Pc), and the overlap conditions. Conventional closures, such as the Percus–Yevick closure, give the wrong sign (negative values) for the unbonded bridge function B00(r) for small bond lengths L〈0.8; the MC-determined behavior of B00(r) being 〉0. This explains the failure of the common liquid state closures for chain molecules. The CSL is solved with a set of new closures. The new closure forms are flexible, and are required to satisfy the consistencies imposed. The results are at the same time consistent and highly accurate. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1363667
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