11. Integration of Modelling at Various Length and Time Scales
Materials modelling tools have become increasingly integrated in the R&D portfolio. The unique insights available through simulation of materials at a range of scales, from the quantum and molecular, via the mesoscale to the finite element level, can provide discontinuous scientific advances. These tools are well validated and produce reliable, quantitative information. A key demand of academic and industrial research is that these tools become ever more integrated: integrated at each length and time scale with experimental methods and knowledge as well as integrated across the spectrum of scales in order to capture the multiscale nature of organisation in many materials.
This paper will address recent efforts in this direction. The principal focus will be on the derivation of accurate input parameters for mesoscale simulation, and the subsequent use of finite element modeling to provide quantitative information regarding the properties of the simulated mesoscale morphologies.
In mesoscale modeling the familiar atomistic description of the molecules is coarse-grained, leading to beads of fluid (representing the collective degrees of freedom of many atoms). These beads interact through pair-potentials which, crucially if meaningful data are to be obtained, capture the underlying interactions of the constituent atoms. The use of atomistic modeling to derive such parameters will be discussed. The primary output of mesoscale modeling is phase morphologies with sizes up to the micron level. These morphologies are of interest, but little prediction of the material properties is available with the mesoscale tools. Finite element modeling can be used to predict physical and mechanical properties of arbitrary structures. Details of the link that has been established between Accelrys’ MesoDyn [11.1] and MatSim’s Palmyra-GridMorph [11.2] are given and highlighted with some recent validation work on polymer blends. These results suggest that the combination of simulations at multiple scales can unleash the power of modeling and yield important insights.
KeywordsEthylene Oxide Quantitative Structure Activity Relationship Propylene Oxide Mesoscale Modeling Atomistic Simulation
Unable to display preview. Download preview PDF.
- 1. http://www.accelrys.com/mstudio/mesodyn.htmlGoogle Scholar
- 2. http://www.matsim.ch/GridMorphE.htmlGoogle Scholar
- 3. http://www.materials-studio.com/Google Scholar
- 4. Rogers D. and A.J. Hopfinger, ‘Application of Genetic Function Approximation to Quantitative Structure Activity Relationships and Quantitative Structure Property Relationships’. J. Chem. Inf. Comp. Sci., 34, 854-866, 1994.Google Scholar
- 5. Charles H. Reynolds, J. Comb. Chem. 1999, 1: 297-306Google Scholar
- 6. Jozef Bicerano, Prediction of Polymer Properties, Third Edition, Marcel Dekker, New York, 2002Google Scholar
- 7. H. Sun and D. Rigby, Spectrochemica Acta, A53, 1301 (1997).Google Scholar
- 8. H Sun J. Phys Chem. 102 7338 (1998).Google Scholar
- 9. D. Rigby, Accelrys, unpublishedGoogle Scholar
- 10. F. H. Case and J. D. Honeycutt, Trends in Polymer Science, 2, 259 (1994)Google Scholar
- 11. J.G.E.M. Fraaije, B.A.C. van Vlimmeren, N.M.Maurits, M.Postma, O.A. Evers, C. Hoffmann, P. Altevogt and G. Goldbeck-Wood, J. Chem Phys, 106 4260 (1997)Google Scholar
- 12. R. D. Groot and P. B. Warren, J. Chem. Phys., 107 4423 (1997)Google Scholar
- 13. J.G.E.M. Fraaije, J. Chem Phys, 99, 9202 (1993)Google Scholar
- 14. P. Espanol and P. B. Warren, Europhysics Letters, 30(4), 191 (1995).Google Scholar
- 15. Y. Kong, C. W. Manke, W. G. Madden and A. G. Schlijper, J. Chem. Phys., 107(2), 592 (1997).Google Scholar
- 16. http://www.accelrys.com/cases/latex.htmlGoogle Scholar
- 17. Y.M. Lam and G. Goldbeck-Wood, Polymer, in the press (2003)Google Scholar
- 18. . Mortensen, Europhys. Lett. 19, 599 (1992)Google Scholar
- 19. T. Spyriouni and C. Vergelati, Macromolecules, 34, 5306 (2001)Google Scholar
- 20. Work performed by Albert Widdman-Schupak of MatSim GmbH, SwitzerlandGoogle Scholar
- 21. http://www.accelrys.com/cerius2/synthia.htmlGoogle Scholar