30 research outputs found
Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation
Get PDFPrediction of adsorption equilibria of water–methanol mixtures in zeolite NaA by molecular simulation
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Monto Carlo calculations for monolayer sytems
No full textSIGLEAvailable from British Library Document Supply Centre- DSC:D061842 / BLDSC - British Library Document Supply CentreGBUnited Kingdo
Configurational bias Monte Carlo: a new sampling scheme for flexible chains
No full textWe propose a novel approach that allows efficient numerical simulation of systems consisting of flexible chain molecules. The method is especially suitable for the numerical simulation of dense chain systems and monolayers. A new type of Monte Carlo move is introduced that makes it possible to carry out large scale conformational changes of the chain molecule in a single trial move. Our scheme is based on the selfavoiding random walk algorithm of Rosenbluth and Rosenbluth. As an illustration, we compare the results of a calculation of mean-square end to end lengths for single chains on a two-dimensional square lattice with corresponding data gained from other simulations
