COMP 77 |
| We have developed the continuous configuration Boltzmann biased (CCBB) Monte Carlo (MC) method that is efficient to evaluate the partition function of polymer systems by combining the continuous configuration importance sampling method and the Boltzmann biased chain enrichment technique. We present the three newly extended methods of CCBB-MB; (1) FS-CCBB: Future scanning CCBB-MC for isolated polymer systems (2) CB-CCBB: Conformer biased CCBB-MC for isolated polymer systems (3) NPT-CCBB: constant pressure CCBB-MC for the condensed polymer systems. In FS-CCBB and CB-CCBB we introduce a future scanning procedure and a sequential distribution function of conformation, respectively, in constructing torsion probability function to simulate low temperature polymer systems. In NPT-CCBB a volume probability function is introduced in the self consistent manner. These methods provide not only with the partition function but also with the density of state and other thermodynamic/dimensional properties simultaneously for complex polymer systems. |
|
Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Computers in Chemistry |