Entropy, pressure, and chemical potential of multiple chain systems from computer simulation. I. Application of the scanning method

Journal Article · Thu Oct 15 00:00:00 EDT 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.463739· OSTI ID:7156592

Meirovitch, H ^[1]

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1. Supercomputer Computations Research Institute, Florida State University, Tallahassee, Florida 32306-4052 (United States)

Using the scanning simulation method we study a system of many chains with excluded volume contained in a box'' on a square lattice. With this method an initially empty box is filled with the chains monomers step by step with the help of transition probabilities. The probability of construction, {ital P} of the whole system is the product of the transition probabilities used and hence the entropy {ital S} is known, ({ital S}{similar to}ln {ital P}). Thus the pressure and the chemical potential can be calculated with high accuracy {ital directly} from the entropy using standard thermodynamic relations. In principle, all these quantities can be obtained from a {ital single} sample without the need to carry out any thermodynamic integration. Various alternatives for performing the scanning construction are discussed and their efficiency is examined. This is important due to the fact that for lattice polymer models the scanning method is ergodic (unlike some dynamical Monte Carlo techniques). The computer simulation results are compared to the approximate theories of Flory, Huggins, Miller, and Guggenheim and to the recent improved theories of Freed and co-workers.

• DOE Contract Number: FC05-85ER25000
• OSTI ID: 7156592
• Journal Information: Journal of Chemical Physics; (United States), Vol. 97:8; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
POLYMERS
THERMODYNAMIC PROPERTIES
COMPUTERIZED SIMULATION
CONFORMATIONAL CHANGES
CRYSTAL LATTICES
ENTROPY
MONOMERS
PRESSURE DEPENDENCE
CRYSTAL STRUCTURE
PHYSICAL PROPERTIES
SIMULATION
665000* - Physics of Condensed Matter- (1992-)
661300 - Other Aspects of Physical Science- (1992-)