282779 Multiscale Methods for Complex Systems
PhD, Chemical Engineering, The University of Texas at Austin (2007)
BSc, Chemical Engineering, Northwestern University (2001
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.