[Pw_forum] Fwd: PhD opportunities at SIMaP, Grenoble

[Cristian Degli Esposti Boschi]

Sorry for possibile double postings about the positions below.

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Cristian Degli Esposti Boschi
CNR-IMM, Sezione di Bologna,
via Gobetti, 101, 40129, Bologna, Italia
tel. ++39 051 6399152, fax ++39 051 6399216
email: degliesposti -AT- bo.imm.cnr.it
web:   www.bo.imm.cnr.it/unit/users/degliesposti


---------- Forwarded message ----------
 From: ROBERTA POLONI <robertapoloni at gmail.com>
Date: Wed, Apr 12, 2017 at 12:02 PM
Subject: PhD opportunities at SIMaP, Grenoble
To: Roberta Poloni <roberta.poloni at simap.grenoble-inp.fr>

Dear colleagues and friends,

if you know of motivated students that might be interested please share
these two PhD openings:

Thanks a lof
Roberta

topic 1: Computational study of MOFs for an efficient carbon capture

Applications are invited for a fully funded 3-years PhD position to work
on the electronic structure modeling of porous coordination polymers
starting on OCTOBER 1ST 2017 and funded by the ANR
ComputationalCarbonCapture.

We propose to design novel families of MOFs whose high affinity for CO2
can be modified under light treatment or high temperature, so that
adsorption and desorption are performed each at the most convenient
conditions. The idea is that the high heat of adsorption will allow for
a large uptake, while the lower affinity for CO2 upon light or
temperature treatment will allow for a lower regeneration energy and
therefore a lower energy penalty. The work will involve the
understanding of the mechanism by which experimentally synthesized
photoactive materials composed by azo-benzene functionalized
metal-organic frameworks are capable to selectively adsorb certain
gases, in particular CO2 over N2. This will involve the study of the
thermodynamics of gas uptake as well as the study of the isomerization
mechanism of the light sensitive molecule attached to the MOF. Due to
the poor performance of these alrady-synthesized materials, we seek to
predict how these should be modified in order to enhance the efficiency
of the process. We will also study spin crossover MOFs  with scope of
computationally designing specific MOFs whose affinity for CO2 (choise
of metallic nodes and ligands) and spin crossover transition
(temperature, hysteresis) make them good candidate for efficient carbon
capture materials.

The PhD candidate will learn to use several methods for this project,
i.e. DFT, TDDFT, GW/BSE and classical molecular dynamics and Monte Carlo
methods. The thesis will be performed at the SIMAP laboratory
(http://simap.grenoble-inp.fr/) in Grenoble (France) under the
supervision of ROBERTA POLONI, CNRS,  (http://www.robertapoloni.com/)
but the PhD candidate is expected to interact also with other
researchers involved, CLAUDIO ATTACCALITE, CNRS,
(http://www.attaccalite.com/ Marseille, France) and LI-CHIANG LIN (OSU,
https://cbe.osu.edu/people/lin.2645 [1]).

The applicants should have a University degree in physics, chemistry,
materials science, engineering or similar.

To apply please send an application cover letter explaining briefly your
motivation and interest in this position to
roberta.poloni at simap.grenoble-inp.fr, also a CV including the transcript
of your undergraduate degree, and name and e-mail address of two
academic referees.

-----------------------------------------

topic 2: COMPUTATIONAL DESIGN OF ULTRA-LOW K MOFS

Applications are invited for a fully funded 3-years PhD position to work
on the modelling of dielectric properties of MOFs, starting on OCTOBER
1ST 2017.

The project aims at computationally designing advanced dielectrics for
microelectronics. For several decades, silica-based insulators have been
developed and optimised to both insulate the metal interconnections and
avoid parasitic effects like crosstalk induced by capacitive coupling.
The key magnitude for the latter phenomenon is the dielectric constant
(k-value) that has been reduced down to 2.3-2.5 by tuning the chemistry
and porosity of these insulators.  Because of the continuous device
miniaturisation, the trade-off between k-value, stiffness, leakage,
integration process,… gets more and more difficult to obtain with
these historical materials.
We propose to develop a new strategy for the design of novel ultra-low-k
candidate materials by combining computational and experimental studies.
Specifically, we propose to study Metal-Organic Frameworks (MOFs) since
their extraordinary chemical tunability and porosity will allow to
explore a myriad of materials whose density, topology and chemistry can
be fine-tuned in order to design a material with a specific dielectric
constant in the ultra-low range (2.0<k<2.5).
Most of the work will be performed using ab initio calculations: both
the ionic and electronic contributions to the “static” k-value will
be computed using density functional perturbation theory for a large
number of promising MOFs in order to develop a new model that can relate
the dielectric properties of a MOF material to its topology and bonding
information.  This will allow us to make predictions and to provide a
strategy for the design of promising candidates with ultra-low-k and
good mechanical properties which will guide future synthesis efforts.

The PhD candidate will work under the supervision of ROBERTA POLONI,
CNRS researcher (http://www.robertapoloni.com/) at the SIMAP laboratory
(http://simap.grenoble-inp.fr/) in GRENOBLE (France) and in
collaboration with JIHAN KIM at KAIST (http://cbe.kaist.ac.kr/ab-1110-5
[2]). He/She is expected to strongly interact with the experimental
group led by FABIEN VOLPI at SIMaP, INPG
(fabien.volpi at simap.grenoble-inp.fr).

The applicants should have a University degree in physics, chemistry,
materials science, engineering or similar.

To apply please send an application cover letter explaining briefly your
motivation and interest in this position to
roberta.poloni at simap.grenoble-inp.fr, also a CV including the transcript
of your undergraduate degree, and name and e-mail address of two
academic referees.

-- 

Roberta Poloni
CNRS, Laboratoire SIMaP
Univ. Grenoble Alpes, France
Tel: +33 (0) 476 82 67 25

http://www.robertapoloni.com/



Links:
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[1] https://cbe.osu.edu/people/lin.2645
[2] http://cbe.kaist.ac.kr/ab-1110-5