This research project investigates the role of water in calcium–alumino–silicate hydrate (C-A-S-H), the primary binding phase in low-carbon cement systems. The project aims to develop a fundamental understanding of how water behaves at the nanoscale within cementitious materials and how this influences mechanical performance, durability, and long-term stability.
The study is conducted at Nazarbayev University from January 2025 to December 2027, with a total budget of 119,476,937 KZT. It addresses one of the most pressing challenges in materials science and construction: reducing the carbon footprint of cement production while maintaining or improving material performance.

Scientific Problem and Novelty
Despite the growing use of blended cements, the fundamental role of water in C-A-S-H remains insufficiently understood. Water exists in multiple states within cementitious materials:

• chemically bound water (Ca–OH, Si–OH groups)
• confined or adsorbed water in nanopores
• mobile (diffusive) water

These different states significantly influence mechanical strength, creep behavior, shrinkage, and resistance to carbonation.
The novelty of this project lies in the first integrated investigation of water dynamics in C-A-S-H using:

• inelastic neutron scattering (INS)
• atomistic molecular dynamics (MD) simulations

This combined experimental–computational approach enables direct observation and modeling of water behavior at the nanoscale, providing insights that are not accessible through conventional techniques.
The project operates at TRL 3–4, bridging fundamental science and applied material design.

Research Objectives and HypothesesMain Objective
To quantitatively characterize water dynamics in C-A-S-H phases across a range of compositions:

• Ca/Si ratio: 1.0–2.0
• Al/Si ratio: 0.1–0.42

and compare them with conventional C-S-H systems.

Key Hypotheses

1. Aluminum substitution strengthens water binding → leads to reduced mobility of water molecules and enhanced resistance to CO₂-induced degradation
2. Water structure governs macroscopic properties → including durability, porosity evolution, and mechanical performance
3. Molecular simulations can reproduce experimental observations → enabling predictive design of cement systems

Expected Outputs

• 4+ publications in Q1 journals (e.g., Cement and Concrete Research)
• validated models of water dynamics in C-A-S-H
• contribution to low-carbon material design frameworks

MethodologyMaterial Synthesis
C-A-S-H phases are synthesized through controlled hydration of:

• tricalcium silicate (C₃S)
• silica (SiO₂)
• alumina (Al₂O₃)

under standardized conditions (40°C, 28 days), ensuring reproducibility of composition and structure.

Characterization Techniques
A multi-scale analytical approach is employed:
Structural and chemical analysis

• XRD (phase identification)
• SEM-EDS (elemental mapping, Ca/Si/Al ratios)
• ICP-OES (high-precision composition)

Thermal and spectroscopic analysis

• TGA/DSC (thermal stability, hydration products)
• ²⁷Al MAS NMR (aluminum coordination in silicate chains)

Porosity and surface properties

• BET adsorption (N₂/O₂)
• pore size distribution and surface area

Neutron Scattering Experiments
Experiments are conducted at leading European neutron facilities:

• ISIS Neutron and Muon Source (UK)
• Institut Laue-Langevin (France)
• Paul Scherrer Institute (Switzerland)

Key parameters:

• momentum transfer (Q): 0.1–2 Å⁻¹
• energy transfer: 1–50 meV

These measurements provide direct insight into:

• hydrogen dynamics
• water diffusion mechanisms
• interaction between water and solid matrix

Molecular Modeling
Atomistic simulations are performed using:

• ClayFF force field
• temperature range: 100–300 K

Outputs include:

• radial distribution functions (RDF)
• hydrogen bonding networks
• water mobility pathways

This enables validation of experimental results and predictive modeling of material behavior.
Industrial and Environmental Impact
The project directly addresses the need to reduce emissions in the cement industry:

By improving understanding of hydration mechanisms, the project supports:

• development of durable low-carbon materials
• utilization of industrial by-products (slag, fly ash)
• reduction of environmental impact in Kazakhstan and globally

Team and Infrastructure
The project is led by:
Dr. Zhanar Zhakiyeva (PhD)
Project Leader, Nazarbayev University
Coordinator, Core Facilities in Chemistry
The team collaborates with leading international experts and institutions, including:

• neutron research centers in Europe
• materials science and cement chemistry specialists

Available infrastructure includes:

• advanced microscopy (JEOL TEM)
• XRD and Raman spectroscopy
• ICP-OES and thermal analysis systems

Expected Outcomes and Contribution
The project will deliver:

• a fundamental model of water behavior in C-A-S-H
• experimental datasets combining neutron scattering and simulations
• design principles for next-generation low-carbon cement

In the long term, the results will:

• support industrial implementation of sustainable materials
• contribute to national decarbonization strategies
• enable transition from laboratory research to applied technologies (TRL 1 → 4+)

Conclusion

• This project represents a critical step toward understanding the nanoscale mechanisms that govern the performance of low-carbon cement systems. By integrating advanced experimental techniques with computational modeling, it provides a foundation for designing materials that are both environmentally sustainable and technically superior.