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Raymond Kapral

Raymond Kapral

Academic Title: Professor

Phone: 416-978-6106

Office: LM 421C


Research Homepage: http://www.chem.utoronto.ca/~rkapral/


Many chemical systems can be partitioned into a subsystem whose dynamics must be treated quantum mechanically and into an environment which may be accurately treated by classical mechanics.  Such open quantum systems arise in numerous contexts; for example, for proton and electron transfer processes in chemical and biological systems.  Theoretical approaches are being developed to study the quantum dynamics and quantum statistical mechanics of such systems, especially in regimes where the environment can induce transitions among the quantum degrees of freedom.  Methods are being developed to simulate the dynamics of many-body quantum-classical systems and applications are being made to quantum rate processes in bulk condensed phases, micelles, clusters and biological systems. 

When studying the dynamics of solute molecules in the condensed phase using molecular dynamics, the need to simulate the motions of many solvent molecules often limits the type of system that can be investigated. Research in this area is concerned with the construction of mesoscopic models for molecular dynamics that allow one to bridge space and time scales and simulate large complex systems. Applications to nano-clusters, reactive processes and biomolecule dynamics in solution are being carried out.

The macroscopic dynamics of systems constrained to lie far from equilibrium can be very rich, ranging from simple steady states to complex oscillatory or chaotic motion. Physical systems of this type are common in nature and the observed phenomena include fluid and chemical turbulence, instabilities in lasers and nonlinear optical devices and periodic and aperiodic behaviour in biological systems like the heart and nerve tissue. Chemical systems provide good examples for the study of such phenomena. One of the main thrusts of current research in this area in the interplay between space and time in nonlinear dynamical systems. A variety of techniques in nonlinear dynamical systems theory are being applied to the study of macroscopic and microscopic models for dynamics of these systems.

Selected Publications

S. Alonso, R. Kapral and M. B, 2009, "Effective medium theory for reaction rates and diffusion coefficients of heterogeneous systems", Phys. Rev. Lett., 238302/1-4.

Y.-G. Tao and R. Kapral, 2009, "Self-propelled polymer nanomotors", ChemPhysChem, 770-773.

R. C. Desai and R. Kapral, 2009, {Dynamics of Self-Organized and Self-Assembled Structures}, Cambridge University Press, Cambridge.

R. Kapral, 2008, "Multiparticle collision dynamics: Simulation of complex systems on mesoscales", in {Advances in Chemical Physics}, vol. 140, ed. S. A. Rice (Wiley, Hoboken, NJ), pp.89-146.

J. Davidsen, M. Zhan and R. Kapral, 2008, "Filament-induced surface spiral turbulence in three-dimensional excitable media", Phys. Rev. Lett., 208302/1-4.

H. Kim, A. Nassimi and R. Kapral, 2008, "Quantum-classical Liouville dynamics in the mapping basis", J. Chem. Phys., 084102/1-6.

K. Rohlf, S. Fraser and R. Kapral, 2008, "Reactive multiparticle collision dynamics", Comput. Phys. Commun., 132-139.

G. Rosseau, H. Chat and R. Kapral, 2008, "Twisted vortex filaments in the three-dimensional complex Ginzburg-Landau equation", CHAOS , 026103/1-21.

A. Cressman, Y. Togashi, A. S. Mikhailov and R. Kapral, 2008, "Mesoscale modeling of molecular machines: Cyclic dynamics and hydrodynamical fluctuations", Phys. Rev. E, 050901/1-4.

R. Grunwald, H. Kim, and R. Kapral, 2008, "Surface-hopping dynamics and decoherence with quantum equilibrium structure", J. Chem. Phys., 164110/1-9.

Y.-G. Tao and R. Kapral, 2008, "Design of chemically propelled nanodimer motors", J. Chem. Phys., 164518/1-8.

G. Hanna and R. Kapral, 2008, "Quantum-classical Liouville dynamics of proton and deuteron transfer rates in a solvated hydrogen-bonded complex", J. Chem. Phys. 164520/1-9.

H. Kim and R. Kapral, 2008, "Proton and deuteron transfer reactions in molecular nanoclusters", ChemPhysChem 470-474.

D. MacKernan, G. Ciccotti and R. Kapral, 2008. "Trotter-based simulation of quantum-classical dynamics", J.Phys. Chem. B, 424-432.