Configurational bias

Siepmann J I and Frenkel D 1992 Configurational bias Monte Carlo—a new sampling scheme for flexible chains Moi. Phys. 75 59-70... 

The essence of the configurational bias Monte Cculo method is that a growing molecuh preferentially directed (i.e. biased) towards acceptable structures. The effects of th biases can then be removed by modifying the acceptance rules. The configuratio bias methods are based upon work published in 1955 by Rosenbluth and Rosenbli... 

Applications of the Configurational Bias Monte Carlo Method... 

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. 

Martin M G and J I Siepmann 1999. Novel Configurational-bias Monte Carlo Method for Blanche Molecules. Transferable Potentials for Phase Equilibria. 2. United-atom Description of Branchi Alkanes. Journal of Physical Chemistry 103 4508-4517. 

Siepmann J I and D Frenkel 1992. Configurational Bias Monte Carlo A New Sampling Scheme f Flexible Chains. Molecular Physics 75 59-70. 

Siepmann, J.I. Sprik, M., Folding of model heteropolymers by configurational-bias Monte Carlo, Chem. Phy. Lett. 1992,199, 220... 

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... 

Conductivity electrical, 27 20, 21 active site, 27 216, 217 temperature dependence, 27 20, 21 tin-antimony oxide, 30 100, 109 tin(IV) oxide, 30 108-109 Configurational-bias Monte Carlo method (CB-MC)... 

The polymer literature yields a variety of specialized move types in particular for lattice homopolymers [110]. Sampling methods like the slithering snake and reptation algorithms (see ref. Ill and references therein) or the original configurational-bias/chain growth algorithms [112,113] were specifically... 

Siepmann, J.I., Frenkel, D. Configurational bias Monte Carlo a new sampling scheme for flexible chains. Mol. Phys. 1992, 75, 59-70. 

Vendruscolo, M. Modified configurational bias Monte Carlo method for simulation of polymer systems. J. Chem. Phys. 1997, 106, 2970-6. 

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. 

Abbreviations MD, molecular dynamics TST, transition state theory EM, energy minimization MSD, mean square displacement PFG-NMR, pulsed field gradient nuclear magnetic resonance VAF, velocity autocorrelation function RDF, radial distribution function MEP, minimum energy path MC, Monte Carlo GC-MC, grand canonical Monte Carlo CB-MC, configurational-bias Monte Carlo MM, molecular mechanics QM, quantum mechanics FLF, Hartree-Fock DFT, density functional theory BSSE, basis set superposition error DME, dimethyl ether MTG, methanol to gasoline. 

The configurational-bias Monte Carlo method (CB-MC) (112) was developed to overcome these sorts of problems. Instead of a random insertion into the zeolite host, the guest molecule is grown atom by atom within the host in a way that avoids unfavorable overlap with the zeolite atoms. 

The configuration-bias Monte Carlo (CB-MC) technique (112) has also been extensively applied to characterize the sorption of alkanes, principally in silicalite (111, 156, 168-171) but also in other zeolites (172-174). Smit and Siepmann (111, 168) presented a thorough study of the energetics, location, and conformations of alkanes from n-butane to n-dodecane in silicalite at room temperature. A loading of infinite dilution was simulated, based on a united-atom model of the alkanes and a zeolite simulation box of 16 unit cells. Potential parameters were very similar to those used in the MD study of June et al. (85). As expected, the static properties (heat of adsorption, Henry s law coefficient) determined from the CB-MC simulations are therefore in close agreement with the values of June et al. The... 

---