Sat, 05 Jul 2008 04:09:18 BST CiteULike: matthewhflamm Vlachos http://www.citeulike.org/user/matthewhflamm/author/Vlachos CiteULike.org en-gb Copyright © 2004-2008 citeulike.org http://www.citeulike.org/user/matthewhflamm/article/2599272 <i>Computers & Chemical Engineering, Vol. 29, No. 4. (15 March 2005), pp. 701-712.</i><br /><br />A technique, termed net-event kinetic Monte Carlo (NE-KMC), is presented for overcoming large disparities in time scale that may render conventional KMC inefficient or intractable when fast reversible processes exist. The success of this approach derives from the consolidation of fast reversible processes into single "net events". The resulting self-regulating method appropriately samples rare events even when partial equilibrium (PE) exists between fast reversible microscopic processes. Moreover, we show that computational savings over conventional KMC are proportional to the separation in time scales between the fast reversible process and rare events. We illustrate the capabilities of this new technique for a homogeneous series reaction system, and extend the net-event concept to distributed systems where multiple microscopic processes occur simultaneously. In a culminating example, we combine the time and length scale capabilities of NE-KMC and adaptive coarse-grained MC, respectively, to stochastically model diffusion through a realistically thick membrane. Net-event kinetic Monte Carlo for overcoming stiffness in spatially homogeneous and distributed systems MA Snyder A Chatterjee DG Vlachos doi:10.1016/j.compchemeng.2004.09.016 Computers & Chemical Engineering, Vol. 29, No. 4. (15 March 2005), pp. 701-712. 2008-03-26T17:36:49-00:00 2005 Computers & Chemical Engineering 29 4 701 712 cg_kmc kmc stiff http://www.citeulike.org/user/matthewhflamm/article/2552054 <i>The Journal of Chemical Physics, Vol. 124, No. 6. (2006)</i><br /><br />View This Record in Scopus Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures Abhijit Chatterjee Dionisios Vlachos The Journal of Chemical Physics, Vol. 124, No. 6. (2006) 2008-03-18T16:49:06-00:00 2006 The Journal of Chemical Physics 124 6 AIP no-tag http://www.citeulike.org/user/matthewhflamm/article/2552009 <i>Proceedings of the National Academy of Sciences, Vol. 100, No. 3. (4 February 2003), pp. 782-787.</i><br /><br />Diverse scientific disciplines ranging from materials science to catalysis to biomolecular dynamics to climate modeling involve nonlinear interactions across a large range of physically significant length scales. Here a class of coarse-grained stochastic processes and corresponding Monte Carlo simulation methods, describing computationally feasible mesoscopic length scales, are derived directly from microscopic lattice systems. It is demonstrated below that the coarse-grained stochastic models can capture large-scale structures while retaining significant microscopic information. The requirement of detailed balance is used as a systematic design principle to guarantee correct noise fluctuations for the coarse-grained model. The coarse-grained stochastic algorithms provide large computational savings without increasing programming complexity or computer time per executive event compared to microscopic Monte Carlo simulations. 10.1073/pnas.242741499 Coarse-grained stochastic processes for microscopic lattice systems Markos Katsoulakis Andrew Majda Dionisios Vlachos doi:10.1073/pnas.242741499 Proceedings of the National Academy of Sciences, Vol. 100, No. 3. (4 February 2003), pp. 782-787. 2008-03-18T16:26:40-00:00 2003 Proceedings of the National Academy of Sciences 100 3 782 787 no-tag