Dr. M.H. Kowsari Research Group

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Presentations and Posters






Welcome to Dr. Leila Tohidifar:
Dr. Tohidifar joint to our group as the PostDoc. researcher from August 2021, funded by INSF.

Dr. Kowsari as a speaker of  
The 6th Regional Conference on Climate Change & Global Warming, Virtual, IASBS, March 4-5, Zanjan, Iran.

Dr. Saman Alavi from Ottawa, Canada, as our special guest in IASBS (his online Talk file about MD simulation of
Clathrate Hydrates)
(Feb. 23, 2021, IASBS, Zanjan, Iran)


- Our new paper published in J. Phys. Chem. B, 2020, 124, 6972-6985;

the title of this paper is:
"Molecular Dynamics Insights into the Nanoscale Structural Organization and Local Interaction of Aqueous Solutions of Ionic Liquid 1-Butyl-3-Methylimidazolium Nitrate" {see link}

- Our new paper published in J. Phys. Chem. B, 2020, 124, 3770-3783;

the title of this paper is:
"Tracing Local Nanostructure of the Aqueous Solutions of the Biocompatible [Cho][Gly] Ionic Liquid: Importance of Hydrogen Bond Attraction between Like-Charged Ions" {see link}


- 21 August 2019: Dr. Kowsari as the speaker of  22nd Iranian Physical Chemistry Conference in University of Zanjan, Zanjan, Iran. the title of talk: "Local Microscopic Structure of the Biocompatible Cholinium Glycinate Ionic Liquid"

- new paper of Mrs. Z. Pouramini (who is the PhD student joint from Shahid Bahonar University of Kerman with me as co-advisor) published online 05 August 2019 in the Theoretical Chemistry Accounts
(Theor. Chem. Acc., 138: 99 (2019))
the title of this paper is:
The Possibility of Cadmium Extraction to the Ionic Liquid 1-Hexyl-3-methylimidazolium Hexafluorophosphate in the Presence of Hydrochloric Acid: a Molecular Dynamics Study of the Water–IL Interface
{see link}

Congratulation to Ms. Vahideh Alizadeh for selecting
Cover Feature related to her article "
Strong Microheterogeneity in Novel Deep Eutectic Solvents (ChemPhysChem 14/2019)
"Vahideh Alizadeh is a Ph.D. student in IASBS and the mentioned work is as a result of her Ph.D. sabbatical leave in Prof. Dr. Barbara Kirchner group, University of Bonn, Germany.

incoming PhD Defense:
Z. Pouramini,2019-10-16; 11.00
S. Ebrahimi2019-07-10; 9:00

incoming MSc Defense:
L. Zolghadr2019-07-07; 9:00
L. Khoeini2019-07-10; 14:00
new paper of Dr. H. Mosaddeghi (who was the PhD student joint from IUT with me as co-advisor) published online 11 April 2019 in the J. Chem. Phys.
(J. Chem. Phys., 2019, 150, 144510)
the title of this paper is:
Molecular dynamics simulations of nano-confined methanol and methanol-water mixtures between infinite graphite plates: Structure and dynamics
{see link}

-Dr. Kowsari as an invited speaker of  8th
Theoretical and Computational Chemistry Workshop (TCCW2019) in IUT, Isfahan, Iran [link].

- Our new paper published in Phys. Chem. Chem. Phys., 2019, 21, 3195-3210;
the title of this paper is:
"Fine Probing the Effect of Replacing [PF6] with [PF3(C2F5)3] on the Local Structure and Nanoscale Organization of [bmim]+-Based Ionic Liquids Using MD Simulation" {see link}


Welcome to Dr. Mohammad Ali Namdar Ghanbari:
Dr. Namdar joint to our group as the guest researcher from December 2018.

Our work on the Cover Image of issue 23, vol. 39 of  J. Comput. Chem.; 24 September 2018 {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., 39, 1843-1853 (2018), 10.1002/jcc.25337 {see link}
- 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., 20, 13379-13393 (2018), 10.1039/C8CP01700J {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. 

Dr. Mohammad Hossein Kowsari
Associate 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

Associate Professor, IASBS (Jan 2018 – present)

Director of the Education Office, IASBS (Nov 2013 – Nov 2015)

Assistant Professor, IASBS (Feb 2011 – Jan 2018)

Postdoctoral fellow, IASBS (Oct 2010 – Feb 2011)

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

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


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, biomolecules, crude-oil, 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

Cover Image, Issue 23, Vol. 39, J. Comput. Chem. 2018@Wiely

Cover Image, Volume 39, Issue 23, J. Comput. Chem., 24 September 2018.

First published: 24 September 2018; https://doi.org/10.1002/jcc.25643
Cover Image Abstract:

The work by Mohammad H. Kowsari and Leila Tohidifar, described on page 1843, focuses on the evaluation and refinement of several available all-atom force fields for liquid acetonitrile (ACN). the authors also propose a refined six-site potential model which provides a reasonable precision to describe microscopic structure, dynamics, and thermodynamic properties of ACN when compared to other proposed models. The effective stage of the refinement process is the fine-tuning of the Lennard-Jones (LJ) parameters of the hydrogen atoms and the nitrile group to reproduce the experimental data. (DOI: 10.1002/jcc.25337)