A coarse-grained model of water confined in a hydrophobic tube

Journal of Physical Chemistry B

Volumn 107, Issue 5, 2003, Pages 1189-1193

  Maibaum, Lutz ^a   Chandler, David ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COARSE-GRAINED LATTICE GAS MODEL; LIQUID-VAPOR PHASE EQUILIBRIUM;

COMPUTER SIMULATION; HYDROPHOBICITY; MOLECULAR DYNAMICS; MOLECULES; NANOTUBES; PHASE EQUILIBRIA; PRESSURE; SURFACE TENSION; TEMPERATURE;

WATER;

EID: 0037421928     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0267196     Document Type: Article

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15. BT for the filled state.
16. The bistable behavior is governed by the energetics of interface formation, and is destabilized by entropic effects. This can be seen by choosing the coarse-graining length scale l to be only one-half of its original value. The interior of the tube is then a block of 2L x 2 x 2 cells, which favors states where the tube is half-filled due to their high entropy. The coupling parameters changes as J → J/4 and ε → ε/4. Computer simulations show that this transformation can change an originally bistable system into one that has a single free energy minimum at intermediate occupation numbers. The bistable behavior can be recovered if the influence of entropic effects is weakened by lowering the temperature.