Saman Alavi Ph.D.
||Department / Business Unit
||Theory and Computation Group
|National Research Council Canada
||State / Provence
- Simulations of hydrogen gas storage in clathrate materials.
- Simulations of diffusion and retention mechanisms of small gas-phase molecules in calixarenes.
- Simulations of structure, solubility, and dynamics in room temperature ionic liquids and their applications to green chemistry.
- Simulations of deliquescence of sodium chloride nanoparticles in the presence of atmospheric moisture.
- Molecular dynamics studies of interactions of transfer RNA (tRNA) and amino acids with aminoacyl-tRNA synthetases and its role in the protein synthesis.
- Ab initio and molecular dynamics studies of proton and ion transfer in membrane proteins.
Ph.D. in Theoretical Chemistry, Department of Chemistry, University of British Columbia, Vancouver, BC Canada, 1999; M.Sc. in Physical Chemistry, Department of Chemistry, Isfahan University of Technology, Isfahan, Iran, 1992
1. Assistant Research Officer, Steacie Institute for Molecular Sciences, National Research Council of Canada. (November 2004-to present)
2. Visiting Assistant Professor, Department of Chemistry, University of Missouri-Columbia (from July-November 2004).
3. Research Associate, Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma (July 2001 – July 2004); with Professor Donald L. Thompson.
- Molecular dynamics simulations of melting of ionic and covalent materials.
- Electronic structure calculations for proton transfer and decomposition pathways for polyatomic molecules.
- Dynamics of proton transfer and decomposition reactions.
- Molecular dynamics simulations of physical and chemical processes on the surfaces of nanoparticles.
- Developing force fields for molecular dynamics simulations of ionic and high energy material
4. Post-doctoral fellow, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa (July 1999 - July 2001); with Professor Tamar Seideman.
- Quantum mechanical calculations on the mechanism and rate of STM induced desorption of molecules on surfaces. In particular the STM induced desorption of benzene from the Si(100) surface.
- Quantum dynamics of current induced changes in molecular wires. In particular vibrational excitation of C60 confined between two gold electrodes.
- Theoretical study of vibrational energy conversion in electronically excited conjugated molecules, e.g. decatetrene.
5. Ph.D. student, Department of Chemistry, University of British Columbia (Sept.1994 - June 1999); dissertation advisor Professor Robert F. Snider.
- Non-equilibrium statistical mechanics.
- Studies on transport properties of moderately dense gases, in particular, my dissertation topic was: "A unified time-correlation function formalism for calculation of first order density corrections to thermal transport coefficients".
- Formal relations between the rates of different pathways of recombination reactions.
6. Physical chemistry instructor, Department of Chemistry, Isfahan University of Technology (Feb. 1992 - Aug. 1994).
- The thermodynamics and equations of state of liquids and dense fluids.
- Characterizations of the linear isotherm regularity of dense gases and liquids developed by Parsafar and Mason.
- Teaching undergraduate chemistry courses and labs (General and Physical Chemistry theory and lab, co-supervision of Physical Chemistry lab, Quantum Chemistry).