PhD position in "Atomistic Computer Simulations of Mineralization on Magnesium Oxide Surfaces for Sustainable Carbon Sequestration" - MSCA Cofund SEED programme

2 Feb 2024
Job Information

Organisation/Company

IMT Atlantique

Department

Doctoral division

Research Field

Chemistry

Researcher Profile

First Stage Researcher (R1)

Country

France

Application Deadline

14 Feb 2024 - 12:00 (Europe/Paris)

Type of Contract

Temporary

Job Status

Full-time

Hours Per Week

37

Offer Starting Date

1 Sep 2024

Is the job funded through the EU Research Framework Programme?

HE / MSCA COFUND

Marie Curie Grant Agreement Number

101126644

Is the Job related to staff position within a Research Infrastructure?

No

Offer Description
The PhD position is offered under an academic cosupervision/ cotutelle track (2 years at IMT Atlantique + 1 year at Umeå University, Umeå, Sweden + short visits to industry, probably including to Boliden, a Swedish mining company
1.1. Domain and scientific/technical context

Converting atmospheric CO2  into sustainable mineral storage is an innovative way of carbon sequestration to fight the global climate change. The ability of Mg-bearing minerals to react with CO2  to produce magnesium carbonates is of particular interest for air capture technologies,[1,2] and notably those making use of enhanced [3, 4] mineral weathering. The scientific basis for this form of CO2  mineralization stems from the earlier work of Seifritz [5] and Lackner [6], who demonstrated that natural reactions with ground rocks could be significantly enhanced to remove atmospheric CO2  on human timescales. This and related technologies require a deepened understanding of the mechanisms of mineral transformations as materials are exposed to moist (ambient to pressurized) CO2 -bearing gases. The CO2  mineralization products are chemically stable and non-toxic, which minimizes potential environmental risks and contributes to the long-term sustainability of this method. Beyond its environmental implications, this approach also offers considerable potential for cultivating a sustainable industry, facilitating the transition to a low-carbon economy. Consequently, by combining substantial environmental benefits with the potential for innovation and economic development, CO2  mineralization is emerging as a promising pathway towards sustainable ecological and industrial transitions.

1.2. Scientific/technical challenges

Currently, one of the major challenges in understanding the mechanism CO2  mineralization by magnesium oxides lies in the complex interactions at the interface between the solide surface and the gas in the presence of water that is ubiquitous in any natural environment. The adsorbed water films created by the adhesion and condensation of ambient moisture on mineral surfaces form reactive solvation nano-environments that can drive mineralogical transformation reactions. Magnesium-oxide-based materials, coated with a few molecular layers of water are especially promising for CO2  mineralization. Insufficient understanding of the molecular scale structure and dynamics of fluid species at the mineral interface, the preferential surface adsorption sites for CO2  molecules, and the impact of the amount of water on the surface is a major obstacle to improving the efficiency and sustainability of mineralization processes

1.3. Considered methods, targeted results and impacts

The classical molecular dynamics (MD) computer simulation technique, with its ability to precisely model physico- chemical properties of materials at the fundamental atomic scale, is a powerful tool to understand molecular mechanisms operating at these interfaces, which are governed by intermolecular interaction [7,8]. MD simulations allow to quantitatively study the CO2  adsorption under various conditions, including film water loadings, pressure, temperature and mineral surface defects. In particular, the orientation of the molecules and the hydrogen bonds formed within the thin layers of adsorbed water can be fully characterized to quantify their influence on the incorporation of CO2  molecules into the water film and its interaction with solid surfaces.

At the same time, quantum-based simulations (e.g. ab initio MD and quantum mechanics/molecular mechanics) can be used to, describe chemical transformation reactions at the atomic scale [9]. These include CO2  conversion reactions to (bi)carbonate species and complexation to magnesium-carbonate ion pairs as well as the study of plausible prenucleation clusters of magnesium carbonate solids. The use of both classical and quantum simulations will, as such, provide insight into the initial crucial steps for CO2  mineralization by magnesium oxides.

2. Partners and study periods
2.1. Supervisors and study periods

• IMT Atlantique: Assoc. Prof. Sébastien Le Crom  and Prof. Andrey Kalinichev , IMT Atlantique, Nantes, France

  The PhD student will stay 2 years in the Molecular Modeling Group at IMT Atlantique.

• International partner: Prof. Jean-François Boily , Umeå University, Umeå, Sweden

  The PhD student will stay 1 years at Prof. Boily's lab.

• Industrial partner(s): The student will do short visits to industry, probably including to Boliden, a Swedish mining company.

2.2. Hosting organizations
2.2.1. IMT Atlantique

IMT Atlantique , internationally recognized for the quality of its research, is a leading French technological university under the supervision of the Ministry of Industry and Digital Technology. IMT Atlantique maintains privileged relationships with major national and international industrial partners, as well as with a dense network of SMEs, start-ups, and innovation networks. With 290 permanent staff, 2,200 students, including 300 doctoral students, IMT Atlantique produces 1,000 publications each year and raises 18€ million in research funds.

2.2.2. Umeå University

Umeå University is one of Sweden’s major universities. In 2017, the number of students was 33,000 and nearly 1,000 doctoral students help bring new insights into this world.

Umeå University has over 900 exchange agreements with universities across the globe. Approximately 3,600 international students with over 60 different nationalities study with us every year. And together with our around 400 international researchers they bring new perspectives and help create a more exciting, creative and culturally diverse academic environment.

Requirements

Research Field

Chemistry

Education Level

Master Degree or equivalent

Skills/Qualifications

The proposed project presents a high level of interdisciplinarity. It integrates concepts of chemistry/geochemistry, physics, molecular modeling as well as experiments in order to respond to environmental and industrial problems.

Languages

ENGLISH

Level

Excellent

Research Field

Chemistry

Additional Information
Benefits
A PhD programme of high quality training : 4 reasons to apply

• SEED is a programme of excellence that is aware of its responsibilities: to provide a programme of high quality training to develop conscientious researchers, including training in responsible research and ethics. 
• SEED’s unique approach of providing interdisciplinary, international and cross-sector experience is tailored to work in a career-focused manner to enhance employability and market integration.
• SEED offers a competitive funding scheme, aiming for an average monthly salary of EUR 2,000 net per ESR, topped by additional mobility allowances as well as optional family allowances.
• SEED is a forward-looking programme that actively engages with current issues and challenges, providing research opportunities addressing industrial and academic relevant themes.

Eligibility criteria

Eligibility criteria. In accordance with MSCA rules, SEED will open to applicants without any conditions of nationality nor age criteria. SEED applies the MSCA mobility standards and necessary background. Eligible candidates must fulfil the following criteria

• Mobility rule: Candidates must show transnational mobility by having not resided or carried out their main activity (work, studies, etc.) in France for more than 12 months in the three years immediately before the deadline of the co-funded program's call (Jan 31, 2024 for Call#1). Compulsory national service, short stays such as holidays and time spent as part of a procedure for obtaining refugee status under the Geneva Convention are not taken into account.
• Early-stage researchers (ESR): Candidates must have a master’s degree or an equivalent diploma at the time of their enrolment and must be in the first four years (full-time equivalent research experience) of their research career. Moreover, they must not have been awarded a doctoral degree.
  Extensions may be granted (under certain conditions) for maternity leave, paternity leave, as well as long-term illness or national service.

Selection process

The selection process is described on the guide for applicants available here: https://www.imt-atlantique.fr/en/research-innovation/phd/seed/documents

Additional comments

Applications can only be provided through the application system available under the SEED website: https://www.imt-atlantique.fr/seed

Website for additional job details

https://www.imt-atlantique.fr/en/research-innovation/phd/seed

Work Location(s)

Number of offers available

1

Company/Institute

IMT Atlantique

Country

France

City

Nantes

Postal Code

44307

Street

4, rue Alfred Kastler - La Chantrerie

Geofield

Where to apply

Website

https://www.imt-atlantique.fr/en/research-innovation/phd/seed

Contact

City

Nantes

Website

https://www.imt-atlantique.fr/en/research-innovation/phd/seed

Street

4, rue Alfred Kastler

E-Mail

[email protected]

STATUS: EXPIRED