Novel scheme to study structural and thermal properties of continuously deformable molecules
Year: 1992
Type: article
Abstract: The authors present a method for calculating the chemical potential of arbitrary chain molecules in a computer simulation. The method is based on a generalization of Siepmann's method for calculating the chemical potential of chain molecules with a finite number of conformations. Next, the authors show that it is also possible to extend the configurational-bias Monte Carlo scheme developed recently by Siepmann and Frenkel (1992) to continuously deformable molecules. The utility of their technique for computing the chemical potential of chain molecules is demonstrated by computing the chemical potential of a fully flexible chain consisting of 10-20 segments in a moderately dense atomic fluid. Under these conditions the conventional particle-insertion schemes fail completely. In addition, they show that their novel configurational-bias Monte Carlo scheme compares favourably with conventional Monte Carlo procedures for chain molecules.
Authors: D Frenkel, G C A M Mooij, B Smit
Institution: Institute for Atomic and Molecular Physics
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W1971165867