Continuum Configurational Bias Monte Carlo

The continuum configurational bias MC (CCBMC) method is a technique that can be used to overcome the problem of random insertion of long-chain molecules in dense liquid phases (de Pablo et al. 1992,1993,1999 Mooij et al. 1992). The CCBMC method introduces a bias into the insertion procedure by placing the molecule into the liquid phase one monomer at a time, choosing the location of each new monomer in an optimal fashion (Erenkel and Smit 1996). 

---

Pablo J J, M Laso, JI Siepmann and U W Suter 1993. Continuum-Configurational Bias Monte Carlo Simulations of Long-chain Alkanes. Molecular Physics 80 55-63. 

Escobedo, F.A., De Pablo, J.J. Extended continuum configurational bias Monte Carlo methods for simulation of flexible molecules. J. Chem. Phys. 1995, 102, 2636-52. 

Continuum Configuration Bias Monte Carlo Studies of Alkanes and Polyethylene. 

To make Monte Carlo moves of long chain molecules possible, Siepmann and Frenkel developed the configurational-bias Monte Carlo technique for lattice models. This technique is based on the early work of Rosenbluth and Rosenbluth and Harris and Rice. This technique has since been extended to continuum models by Frenkel et al. and de Pablo et al. ... 

Figure 1. Illustration of the principle of operation of various elementary Monte Carlo moves from top to bottom single-site displacement moves, reptation moves, Continuum configurational-bias move, Extended continuum configurational-bias (ECCB) moves and also concerted-rotation moves (CONROT), and end-bridge moves.

In the continuum case, various strategies can be used to achieve closure. In the case of Extended continuum configurational bias (ECCB) Monte Carlo [33], a simple geometric constraint is employed to ensure that the chain is correctly closed. Since the geometric constraint does not take intramolecular... 

---