Configurational-bias Monte-Carlo

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

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... 

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)... 

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... 

Continuum Configuration Bias Monte Carlo Studies of Alkanes and Polyethylene. 

Pressure Swing Adsorption (PSA) unit is a dynamic separation process. In order to create a precise model of the process and thus an accurate design, it is necessary to have a good knowledge of the mixture s adsorption behaviour. Consequently, the dilAision rates in the adsorbent particles and the mixture isotherms are extremely vital data. This article intends to present a new approach to study the adsorption behaviour of isomer mixtures on zeolites. In a combined simulation and experimental project we set out to assess the sorption properties of a series of zeolites. The simulations are based on the configurational-bias Monte Carlo technique. The sorption data are measured in a volumetric set-up coupled with an online Near Infra-Red (NIR) spectroscopy, to monitor the bulk composition. Single component isotherms of butane and iso-butane were measured to validate the equipment, and transient volumetric up-take experiments were also performed to access the adsorption kinetics. 

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