Ali M. Nassimi

Assistant professor

Chemistry department

Sharif University of technology

Tehran, Iran

Phone: +98-21-66165377

Email: a.nassimi@sharif.edu

Room: 9-416

Education:

PhD, University of Toronto, 2011

M.Sc., Sharif University of Technology, 2006

B.Sc., Sharif University of Technology, 2004

Teaching:

Physical Chemistry for Engineers

Mathematics in Physical Chemistry

Chemistry Olympiad (Thermodynamics)

Research
in Theoretical
chemistry

Our group uses
mathematics, data and computers to address chemical problems. Currently our
group is focused on three specific problems.

*
Predicting
flammability limits:*
Upper flammability limit is the greatest fuel concentration in a
fuel-air gaseous mixture which enables self-propagation of a flame. Lower
flammability limit (LFL) is the least fuel concentration in a fuel-air gaseous
mixture which enables self-propagation of a flame. We have worked on using
thermal theory of flame propagation for evaluating flammability limits and
suggested density theory of flame propagation for evaluating flammability
limits. Also we are combining thermal theory and density theory with a group
contribution method for predicting flammability limits.

*
Solving
quantum-classical dynamics in a mapping basis:* We know that chemical systems are
governed by quantum mechanics and that the time evolution of a quantum system is
given by the quantum Liouville equation

where

where H is the classical Hamiltonian and f is the phase space distribution function. Classical mechanics scales linearly with the size of the system and also is a first approximation to the exact quantum dynamics. To reduce the complexity while keeping the dynamics accurate one may use quantum-classical dynamics

where

*
Dependence of
non-redox reaction rate on the
external electric field strength:*
We are developing a statistical mechanical model to predict the dependence of
reaction rate constants on strength of external electric field.

ORCID identifier: 0000-0002-2639-0962