At-a-Glance
MedeA®[1] GIBBS is one of the world’s leading forcefield-based Monte Carlo codes [2], used to predict and study [3]:
Properties are provided with confidence intervals, offering validated predictions and insights to engineers.
Key Benefits
Recommended hardware: cluster of multicore PC under Windows or Linux 64 bit.
Monte Carlo and Molecular Dynamics methods both sample the configurations of a molecular system. However, since Monte Carlo methods are stochastic while Molecular Dynamics methods are deterministic, the former are frequently more efficient at exploring configuration space and computing properties. In Monte Carlo simulations, depending on the statistical ensemble used, the number of molecules may vary in a given box. Several boxes, one per phase, are handled simultaneously when phase equilibrium is simulated [4]. These characteristics render Monte Carlo methods generally best suited for phase equilibria and sorption.
The MedeA GIBBS GUI offers advanced pre-processing, with built in know-how (e.g. system-adapted default Monte Carlo moves), as well as advanced post-processing.
‘The laboratories devoted to data acquisition cannot face the increasing demand and molecular simulation appears to be the only valuable alternative to get these data before the deadline of the projects. (…) We are entering a cycle of data production and this is a very good piece of news for our industry.’
François Montel, Thermodynamics expert, TOTAL (foreword of [2])
Various forcefields can be used:
Find out more about MedeA GIBBS in Materials Design Application Notes and Upcoming and Recorded Materials Design webinars.
[1] | MedeA and Materials Design are registered trademarks of Materials Design, Inc. |
[2] | A. D. Mackie et al., Molecular Simulation 19, 1(1997); P. Ungerer et al., J. Chem. Phys. 112, 5499 (2000); E. Bourasseau et al., Molecular Simulation 28, 317 (2002); E. Bourasseau et al., J. Chem. Phys. 118, 3020 (2003); M. Lagache et al., Physical Chemistry Chemical Physics 3, 4333 (2001); N. Ferrando et al., J. Phys. Chem. 114, 8680 (2010). |
[3] | Applications of molecular simulation in the oil and gas industry - Monte Carlo methods” by P. Ungerer, B. Tavitian and A. Boutin, Technip, Paris, (2005) |
[4] | A. Z. Panagiotopoulos, Molecular Physics 61, 813 (1987). |
[5] | M. Yiannourakou et al., Fluid Phase Equilibria, in press (2018) |
[6] | R. T. Cygan et al., J. Phys. Chem. B 108, 1255 (2004). |
[7] | X. Rozanska et al., Oil Gas Sci. Technol. - Rev. IFP Energies nouvelles 68, 299 (2013). |
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