282779 Multiscale Methods for Complex Systems

Sunday, October 28, 2012
Hall B (Convention Center )
Brooks D. Rabideau, Aachener Verfahrenstechnik, Department of Mechanical Engineering, RWTH Aachen University, Aachen, Germany

Postdoctoral Associate/Transport in Ionic Liquid-Cellulose Mixtures
PhD, Chemical Engineering, The University of Texas at Austin (2007)
BSc, Chemical Engineering, Northwestern University (2001

The conversion of waste biomass into tailor-made biofuels like that currently sought at RWTH has the potential to aid significantly in world's future energy demands through the use of clean, sustainable sources. Ionic liquids with their low-volatility and their surprisingly effective dissolution of cellulose are currently being evaluated as an environmentally-friendly replacement to traditional solvents used in the breakdown of biomass. Though a number of ionic liquids capable of this dissolution have been discovered, a myriad of possible cation/anion combinations exist. Interestingly, certain combinations of cation and anion have shown a very effective dissolution of cellulose, while other similar combinations do not. A number of guidelines exits as to what makes for a good solvent, such as the effective hydrogen-bond accepting ability of the anion, however many details, such as the exact role of the cation in this dissolution, remain unclear.

I'm using molelcular dynamics simulations with an explicit, all atom approach, to gain insight into the underlying mechanisms of dissolution. By focussing on small, crystalline bundles in various ionic liquids, we are able to observe the unzippering of individual strands from the main bundle. Through this study we have identified different underlying mechanisms for separate ionic liquids. In the future we hope to use advanced modeling techniques, such as kinetic Monte Carlo, to model the dissolution of much larger strands and compare these values with experimental results obtained by our collaborators. My future work will include more innovative multiscale methods and the extension of these techniques to understanding the underlying mechanisms of certain rheological phenomena.


B. D. Rabideau and A. E. Ismail. Molecular Dynamics Simulations of Dissolution Mechanisms of Cellulose in Ionic Liquids. (In preparation.).

A.N. Niazi, B. Rabideau and A.E. Ismail. Molecular dynamics simulations of ionic liquid/water mixtures: water concentration effects. (In preparation.)

B. D. Rabideau and A. E. Ismail. Spatially Ordered Local Environments around Cellulose-Derived Solutes in Water and 1-Butyl-3-methylimidazolium Chloride. (In preparation.).

R. Isele-Holder, B. D. Rabideau and A. E. Ismail. Definition and Computation of Intermolecular Contact in Liquids using Additively Weighted Voronoi Tessellation. J. Phys. Chem. A. (Accepted).

B. D. Rabideau, P. Moucheront, F. Bertrand, S. Rodts, Y. Mélinge, C. Lanos and P. Coussot. Internal Flow Characteristics of a Plastic Kaolin Suspension During Extrusion. J. Amer. Cer. Soc. 2012, 95, 494-501.

S. Rodts, J. Boujlel, B. Rabideau, G. Ovarlez, N. Roussel, P. Moucheront, C. Lanos, F. Bertrand and P. Coussot. Solid-Liquid Transition and Rejuvenation Similarities in Extrusion and Squeeze Flows of Thixotropic Materials Studied by NMR and MRI. Physical Review E. 2010, 81, 021402.

B. D. Rabideau, P. Moucheront, F. Bertrand, S. Rodts, N. Roussel, C. Lanos and P. Coussot. The Extrusion of a Model Yield Stress Fluid Imaged by MRI Velocimetry. Journal of Non-Newtonian Fluid Mechanics. 2010, 165, 394-408.

Q. Barral, G. Ovarlez, X. Chateau, J. Boujlel, B. Rabideau and P. Coussot. Adhesion of Yield Stress Fluids. Soft Matter. 2010, 6, 1343-1351.

B. D. Rabideau, C. Lanos and P. Coussot. An Investigation of Squeeze Flow as a Viable Technique for Determining the Yield Stress. Rheologica Acta 2009, 48, 517-526.

B. D. Rabideau and R. T. Bonnecaze. Simulation of the Hydrodynamically-Assisted Self-Organization of DNA-functionalized Colloidal Particles into 2D Arrays. Langmuir 2007, 23, 10000-10007.

B. D. Rabideau, L. E. Pell, B. A. Korgel and R. T. Bonnecaze. Observation of Long Range Orientational Order in Monolayers of Polydisperse Colloids, Langmuir 2007, 23, 1270-1274.

B. D. Rabideau and R. T. Bonnecaze. Computational Predictions of Stable 2D Arrays of Bidisperse Particles, Langmuir 2005, 21, 10856-10861.

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