Continuum Configuration Bias

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. 

Second virial coefficients represent the first approximation to the system equation of state. Yethiraj and Hall [148] obtained the compressibility factor, i.e., pV/kgTn, for small stars. They found no significant differences with respect to the linear chains in the pressure vs volume behavior. Escobedo and de Pablo [149] performed simulations in the NPT ensemble (constant pressure) with an extended continuum configurational bias algorithm to determine volumetric properties of small branched chains with a squared-well attractive potential... 

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. 

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.

The rearrangement of more than one inner site in a flexible or semi-flexible chain molecule can be conveniently performed if the geometric constraints that guarantee chain closure are taken into account every time a site is repositioned [50] (see Fig. 1). Performance can be enhanced by favoring low-energy trial positions for each growing site (extended continuum configurational bias, or ECCB method). Since this method can be applied to inner sites of arbitrary functionality, it has been used to study linear, branched, and crosslinked polymers [50-52]. 

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... 

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). 

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. ... 

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