Shahid Rajaee University

Prof. Mehdi Neek-Amal

Head of atomistic modeling and simulations of 2D-materials group

Email: mehdi.neekamal@gmail.com & neekamal@sru.ac.ir

& mehdi.neek-amal@uantwerpen.be

Links:

Google Scholar & ORCID: 0000-0003-0074-7588 & scopus

Address: Lavizan, Tehran, Iran

P. O. Box: 16785-163

Phone: +98 21 22970060-9 ext. 2631

Fax: +98 21 22970033

Since 2010, I am dedicated my research efforts to the computational design of novel materials and the exploration of their thermo-electro-mechanical properties through theoretical modeling and atomistic simulations. Specifically, my team is actively engaged in fundamental research on fluid dynamics and nanofluidics.

Some of our important scientific achievements

Electronic Properties of Oxidized Graphene: Effects of Strain and an Electric Field on Flat Bands and the Energy Gap

(a) EBS of two-side oxidized MLG with one epoxy and one hydroxyl in the computational unit cell subjected to a biaxial strain of 5%. (b) Corresponding LDOS at the Fermi level represents the atoms that play an important role in emerging FB. (c) Variation of Eg and Wf as a function of strain. The inset illustrates compressive (red arrows) and tensile (blue arrows) strain.

J. Phys. Chem. Lett. 2022, 13, 66−74 (2022)

Trilayer metal–organic frameworks as multifunctional electrocatalysts for energy conversion and storage applications

Tailoring catalytically active sites in an layer by layer fashion affords a highly porous material that exhibits excellent trifunctional electrocatalytic activities toward the hydrogen evolution reaction (ηj=10 = 116 mV), oxygen evolution reaction (ηj=10 = 254 mV), as well as oxygen reduction reaction (half-wave potential = 0.75 V vs reference hydrogen electrode) in alkaline solutions. The dispersion-corrected density functional theory calculations suggest that the prominent catalytic activity of the layer by layer MOF toward the HER, OER, and ORR is due to the initial negative adsorption energy of water on the metal nodes and the elongated O–H bond length of the H2O molecule.

J. Am. Chem. Soc. 2022, 144, 8, 3411–3428 (2022)

Electrically controlled water permeation through graphene oxide membranes

The first-principles optimized configuration for confined water in the presence of H3O+ and OH− ions inside graphene oxide (a) and graphene (b) nanochannels with a height of 1 nm. White, cyan and red spheres represent hydrogen, carbon and oxygen atoms, respectively. The black dashed lines represent hydrogen bonds. Circles show H3O+ and OH− ions. c, d, First hydration shell of OH− (c) and H3O+ (d) ions inside the nanochannel.

Nature 559, 236-240 (2018)

Top panel: Schematic model of the suspended bilayer graphene with rigidly clamped boundary conditions. Bottom panel: A snapshot of an atomistic indenter over a circular bilayer graphene with R =6 nm and clamped boundary conditions . Phys. Rev. B 81, 235421 (2010)

Our molecular dynamics simulations reveal the strong sensitivity of the shear viscosity of confined water to the size of the confining channel. Increasing the channel size, even by as little as 1 Å, results in changes of the shear viscosity by more than an order of magnitude. Distinct layering of water confined between the graphene layers is apparent only for particular channel sizes. ACS Nano 10,3,3685-3692 (2016)

Available one year PostDoc positions:

We invite applications from outstanding candidates with a proven track research record in the area of computational material science to send their application to mehdi.neekamal@gmail.com.

What You Will Do

The Postdoctoral Associate candidate will be responsible for conducting independent research and engaging in a broad set of activities across several scientific disciplines. Projects will support research and development specifically related to physics, materials, and chemical engineering. The successful candidate will: apply scientific principles and methods to solve complicated technical problems; develop novel techniques or principles. The position will require direct interface with colleagues the preparation of proposals and reports, and also includes delivery of program/progress updates. We anticipate a number of postdoctoral opportunities for physicists, material scientists, and chemical engineers in one or more of the following areas:

• computational nanoscale materials

• nanocomposite and nano/microporous 2D-membrane

• nanofluidics

What You Need

Minimum Job Requirements:

Demonstrated theoretical background and publication record in computational material science
Experience in computer programming
Experience in using various computational packages, Gaussian, QEspresso, LAMMPA and ..
Hands-on experience of 3D printing with Direct Ink Write (DIW) or Stereolithography (SLA) using polymer-based composites
A demonstrated record of technical excellence and innovative thinking as evidenced by publication and presentation records and letters of reference
Proven ability to work effectively both in a team environment and independently to meet programmatic milestones and scientific goals
Demonstrated ability to effectively communicate both verbally and written
Demonstrated ability to work efficiently under pressure in a rapidly changing environment
Demonstrated excellent organizational skills
Demonstrated excellent skills in using computer clusters and high performance computing

Education:

A Ph.D. in Physics, chemistry, materials science, chemical engineering, or a related field. The candidate must have completed all Ph.D. requirements by commencement of the appointment and be within five years of completion of the Ph.D. Candidates may also have previous experience including postdoctoral experience.

Where You Will Work

Located in Lavizan, northern Tehran, SRTTU is a multidisciplinary research institution engaged in educational science.

This position will be filled at a Postdoctoral Associate Level. Additional Details

Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre-employment background checks.

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