Dr. M.H. Kowsari Research Group

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Presentations and Posters






- Our accepted manuscript in Phys. Chem. Chem. Phys., 17 April 2018;
the title of this paper is:
Capturing the effect of [PF3(C2F5)3] vs. [PF6], flexible anion vs. rigid, and scaled charge vs. unit on the transport properties of [bmim]+-based ionic liquids: a comparative MD study"
Phys. Chem. Chem. Phys., 10.1039/C8CP01700J {see link}

- Our accepted manuscript in
J. Comput. Chem., 8 April 2018;
the title of this paper is:
"Systematic evaluation and refinement of existing all‐atom force fields for the simulation of liquid acetonitrile"
J. Comput. Chem., 10.1002/jcc.25337 {see link}

- Our accepted manuscript in Microporous and Mesoporous Materials, 12 January 2018;
the title of this paper is:

"Single-component structural correlation and self-diffusion of N2 and O2 through nanopores of Li-LSX zeolite: the role of temperature, loading, and Li-III cations"
Micropor. Mesopor. Mater., 264, 181-189 (2018) {see link}


incoming MSc Defense:
F. Jalali,     2017-11-06;11:00
S. M. Torabi2017-09-11; 17:00

Our two persian papers about MD simulation of ionic liquids accepted for publication in Nashrieh Shimi va Mohandesi Shimi Iran (NSMSI), Available Online from 01 Nov., 2017.

{link to paper1 about the MD study of the (IL-Water) mixtures}

{link to paper2 about MD study of [amim][DCA] ILs}

- Our accepted manuscript in J. Mol. Liq., Available online 15 September 2017;
the title of this paper is:
"Atomistic insights into the thermodynamics, structure, and dynamics of ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate via molecular dynamics study"
J. Mol. Liq., 246, 39-47 (2017) DOI: 10.1016/j.molliq.2017.09.043 
{see link}

Our new paper available 
Published online 18 January 2017.
the title of this paper is:
"Tracing Experimentally Compatible Dynamical and Structural Behavior of Atmospheric N2/O2 Binary Mixtures within Nanoporous Li–LSX Zeolite: New Insights to Influence of Extra-Framework Cations by MD Simulations"

J. Phys. Chem. C, 121 (3), 1770-1780 (2017) DOI: 10.1021/acs.jpcc.6b11611, [link].


Our accepted manuscript in Microporous and Mesoporous Materials, Available online 26 October 2016;

the title of this paper is:
"Understanding the dynamics, self-diffusion, and microscopic structure of hydrogen inside the nanoporous Li-LSX zeolite"
Micropor. Mesopor. Mater., 140, 39-49 (2017)
{see link}

incoming MSc Defense:
A. Ganjkhanloo2016-09-27; 11:00
B. Noori2016-09-27; 17:00
F. Rezaei2016-10-01; 15:30.

Our new paper available 
Published online 22 September 2016
Published in print 20 October 2016
J. Phys. Chem. B (DOI:10.1021/acs.jpcb.6b08396)

the title of this paper is:
Tracing Dynamics, Self-Diffusion, and Nanoscale Structural Heterogeneity of Pure and Binary Mixtures of Ionic Liquid 1-Hexyl-2,3-dimethylimidazolium Bis(fluorosulfonyl)imide with Acetonitrile: Insights from Molecular Dynamics Simulations
J. Phys. Chem. B, 120 (41), 10824-10838 (2016), {see link}.

TCCW 2016 in IASBS
5th Theoretical and Computational Chemistry Workshop and Seminar
A two-day workshop and seminar on the theoretical and computational chemistry will be held in Zanjan on 14-15 Bahman 1394, 3 -4 February 2016; which will be hosted and supported by IASBS, Zanjan, Iran. 

MH Kowsari-picture
Dr. Mohammad Hossein Kowsari
Assistant Professor of Physical Chemistry,
Department of Chemistry,
Center for Research in Climate Change and Global Warming (CRCC), Institute for Advanced studies in Basic Sciences (IASBS),
Gava Zang Street, Prof. Yousef Sobouti Blvd.,
                                        Zanjan 45137-66731, Iran.
                                        P. O. Box 45195–1159.
My CV [CV in english.pdf] [CV in persian.pdf]  [My Google Scholar link]


B.Sc. Pure Chemistry (June 2000)
University of Isfahan

M.Sc. Physical Chemistry (June 2002)
Isfahan University of Technology

Ph.D. Physical Chemistry (Oct 2009)
Isfahan University of Technology

Professional Experience

Invited Instructor, Peyam–Noor University (Oct 2002 – July 2004)

Postdoctoral fellow, Isfahan University of Technology (Oct 2009 – Oct 2010)

Postdoctoral fellow, IASBS (Oct 2010 – Feb 2011)

Assistant Professor, IASBS (Feb 2011 – present)


Contact Information

Email: mhkowsari@iasbs.ac.ir    &   mohammad.kowsari@gmail.com
Tel:  (+98) 24 3315 3207
(+98) 24 3315 3232
Departmental web page, Chemistry
Center for Research in Climate Change and Global Warming (CRCC)

Dr. Kowsari's research team focuses on Molecular Dynamics (MD) Simulation of ionic liquids with the aim of investigating the microscopic structure, dynamics, transport, and thermodynamic properties of these neoteric green solvents in the pure and/or mixture form. Both the bulk and the confined liquid states are considered. Dr. Kowsari's research group also interest to the MD study of Zeolites, Nano-confined fluids, and Carbon Nanotubes systems.
More recently, we have been working on problems in the area of simulation of binary mixtures of ionic liquids with CO2, Water, and CH3CN. We also focus on air separation and H2 adsorption properties of Li-LSX zeolite.

MH Kowsari-May2018