Contrabass (Msca-Dn) Phd Position: Atomistic Modelling Of Cement Hydrate Carbonation For Carbon Capture And Valorization

31 Oct 2023

Job Information

Organisation/Company

Université de Bourgogne / CNRS

Department

INTERFACES

Research Field

Chemistry » Physical chemistry

Chemistry » Computational chemistry

Physics » Classical mechanics

Chemistry » Reaction mechanisms and dynamics

Engineering » Materials engineering

Researcher Profile

First Stage Researcher (R1)

Country

France

Application Deadline

31 Dec 2023 - 12:00 (Europe/Paris)

Type of Contract

Temporary

Job Status

Full-time

Is the job funded through the EU Research Framework Programme?

H2020 / Marie Skłodowska-Curie Actions

Marie Curie Grant Agreement Number

101119715

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

No

Offer Description

Cement is the single most used material in the world and is therefore responsible for about 8% of the total anthropogenic CO2 emissions. Carbon curing of cement as well as carbonation of recycled concrete are considered as viable technologies to reduce the carbon footprint of the cement production. However, several fundamental questions still need to be solved for these technologies to be implemented on a large scale. In particular there is an urgent need to identify, understand and quantify the limiting carbonation processes at work as well as to establish coherent and databases for thermodynamic and reactive-transport modeling of hydrated cement carbonation.

This project is focused on the carbonation of the main cement hydrate, calcium silicate hydrate (C-S-H) which is also responsible for the material's cohesion. In particular, it will concentrate on the two main processes of C-S-H carbonation, that is C-S-H decalcification and dissolution , with the used of a hierarchical multi-scale simulation approach. The simulations will involve (i) ab-initio MD together with metadynamics to calculate the free-energy profile of Ca and silicate leaching reactions from C-S-H; (ii) molecular MD and mesoscale MC of solution speciation. Finally, a kinetic Monte Carlo (KMC) of C-S-H carbonation will be built from the ab- initio MD and speciation modeling results. These studies will result in a predictive description of the C-S-H carbonation processes and then help for the effective implementation of carbon capture and valorization technologies for the cement industry.

The PhD project is part of the CONTRABASS doctorate network (Marie Skłodowska Curie Actions), focused on the fundamental physico-chemical processes governing the carbonation of the clinker phases and the cement paste, as well as the subsequent formation of calcium carbonate cements.

The PhD project will be located at the I CB laboratory in Dijon (France). Research stays at University of Bern (Bern, Switzerland) and at Heidelberg Materials (Heidelberg, Germany) will be planned. The successful candidate will be employed for a period of up to three years, with a competitive UE salary, together with other benefits. A team of experts, including the teams at ICB and University of Bern, and interactions with our industrial partner Heidelberg Materials, will supervise the work of the PhD student.

Requirements

Skills/Qualifications

Applicants should have a degree in a relevant chemistry, physical-chemistry or materials science discipline. Academic knowledge in molecular modeling is mandatory.

Specific Requirements

The application file should contain a detailed CV, copies of the university marks (Master level), a motivation letter and the names and contact information of at least two referees. Deadline for application is December 31 2023.

Languages

ENGLISH

Level

Good

Research Field

Chemistry » Physical chemistryChemistry » Computational chemistryPhysics » Classical mechanicsEngineering » Materials engineering

Additional Information

Benefits

A living allowance (86K€ to 168K€ depending on the hosting country)

A mobility allowance (21.6K€)

If applicable, family, long-term leave and special needs allowances (18K€)

In addition, funding is provided to the host institution to cover the research, training and networking activities during the PhD.

Eligibility criteria

Must hold a Masters degree or an equivalent degree in chemistry, material science, physics or engineering that give access to a doctoral degree

Must not have a doctoral degree at the date of their recruitment

Can be of any nationality

Should comply with the mobility rules: the candidate must not have resided or carried out their main activity (work, studies, etc.) in the country of the recruiting organisation (France) for more than 12 months in the 36 months immediately before their recruitment date

Website for additional job details

https: // sites.google.com/view/contrabass-cement/

Work Location(s)

Number of offers available

1

Company/Institute

ICB UMR 6303 CNRS

Country

France

State/Province

Bourgogne

City

Dijon

Postal Code

France

Street

9 avenue Alain Savary

Geofield

Where to apply

E-mail

[email protected]

Website

https: // sites.google.com/view/contrabass-cement/

Contact

City

Dijon

Website

https: // icb.u-bourgogne.fr/en/home-page/homepage/

Street

9 Avenue Alain Savary

Postal Code

21000

E-Mail

[email protected]

STATUS: EXPIRED