悦心8853

Multiscale study of the temperature-dependent behavior of Calcium-Silicate-Hydrate
Supervisors:
Dr. Majdouline Laanaiya (3SR, Université Grenoble Alpes)
Pr. Stefano Dal Pont (3SR, Université Grenoble Alpes)

Keywords
Cement Based Materials — High-temperature response — Thermo-Hydro-Mechanical
couplings — Molecular modelling/simulation — Upscaling approaches
Project Description

The improvement of concrete structures durability if of key importance to reduce to en-
vironmental footprint of the global cement production. The durability of concrete struc-
tures is closely related to the response of cement-based materials (CBM) to coupled

effects of mechanical, thermal, hydric and chemical solicitations. Understanding the

multi-physics mechanisms governing the behavior of CBM is crucial to predict and con-
trol the response of concrete structures over their service lifetime. Particularly, high-
temperature exposure, typical of construction fires and nuclear power plants, alters the

microstructure of cement paste phases and leads to the degradation of the macroscopic
physical and mechanical properties. At the microscale, cement paste damage at elevated
temperature is attributed to dehydration of primary cement hydration products, mainly
the calcium silicate hydrates (C-S-H) gel that plays a major role in the overall strength
of CBM. The thermally-induced dehydration at higher ranges of temperature involves
the loss of chemically bound water in the nanopores of C-S-H. However, the underlying
mechanisms of C-S-H thermal-induced damage upon heating remain poorly understood
due to the complex hierarchical porous structure of C-S-H.
In a recent project of the 3SR team work, a numerical thermo-hydro-mechanical model
was developed for concrete at high temperature based on phenomenological laws and
neutron tomography observations [1]. This model was further improved by considering
the desorption isotherms evolution at moderate temperature [2]. Yet, as the pore size

Figure 1: Multiscale porous structure of cement paste

approaches the nanometer scale, the liquid-vapor phase transition is strongly affected
by the ultra-confinement of water near the solid surface. Therefore, the description
of sorption/desorption isotherms evolution with respect to temperature, suffers from

the limits of continuum approaches that consider much larger scales than that of C-
S-H grains and nanopores [3]. A numerical mesoscale model of thermal dehydration,

in which the physical behavior of chemically bound water in structural interlayers is
handled differently than water in gel and capillary free water, is still lacking. In that
context, combining molecular modeling and continuum approaches is necessary for a
complete description of water behavior that is compatible with the intrinsic multiscale
hierarchical nature of the C-S-H gel.
Driven by the goal of understanding the mechanisms of thermal-induced damage in CBM,
we aim to develop a multiscale model of C-S-H informed by the physics of dehydration
and structural features at small-scales. To characterize the effect of high temperature
on the nanostructure of C-S-H, molecular modeling/simulations will be used to describe
the nanostructure changes and water behavior in the confined spaces [4]. The effect
of chemical composition on the thermal-induced response of C-S-H will be investigated

considering a variable stoichiometry and different atomic configurations based on exper-
imental data. To describe interactions between C-S-H atoms, we will rely on a reactive

force field formalism to simulate dehydration and heating decomposition. The simula-
tion results will be embedded into a multiscale framework and validated by experimental

data in order to study and predict the Thermo-Hydro-Mechanical behavior of CBM at
high-temperature.

2

Required skills
- Master’s degree in the field of civil engineering, materials science, physics or similar.

- Experience with (or motivation to learn) molecular dynamics and modern computa-
tional physics.

- Experience with (or motivation to learn) programming and high-performance comput-
ing.

- Advanced English for scientific communication.
Duration
3 years starting from October 2023.
Application process
Please submit your application including CV, transcripts and motivation letter to Dr.
Majdouline Laanaiya - majdouline.laanaiya@univ-grenoble-alpes.fr or/and Pr. Stefano
Dal Pont - stefano.dalpont@3sr-grenoble.fr before April 30th, 2023.

References

[1] D Dauti et al. ‘Modeling concrete exposed to high temperature: Impact of dehyd-
ration and retention curves on moisture migration’. In: International Journal for

Numerical and Analytical Methods in Geomechanics 42.13 (2018), pp. 1516–1530.
[2] Hani Cheikh Sleiman. ‘Contribution of neutron/X-ray tomography for the drying
modeling of cohesive porous media’. PhD thesis. Université Grenoble Alpes, 2021.
[3] Mohammad Javad Abdolhosseini Qomi et al. ‘Advances in atomistic modeling and

understanding of drying shrinkage in cementitious materials’. In: Cement and Con-
crete Research 148 (2021), p. 106536.

[4] Majdouline Laanaiya and Ali Zaoui. ‘Piezoelectric response and failure behavior
of cement paste under external loading’. In: Cement and Concrete Research 139
(2021), p. 106257.