International Master
Nano-science and nano-technology
for Civil Engineering

• Quantum methods: Adiabatic approximation. Solving Schrödinger equations. Empirical pseudopotential method. Tight-binding. Density functional theory (DFT). Ab initio Pseudopotential. The Lineaized Augmented Planewave (LAPW) method. Approximations for exchange and correlation potential (LDA, GGA, LDA+U, PBE, PBEsol …)
• Theory of the positron (IPM, 2D-ACAR, …). Correlation between positron and defects in the material.
• Atomistic methods: Two-body potential, three-body potential, TIP4P potential, CLAYFF potential… Details of thermodynamic ensembles (canonical, microcanonical, grand canonical, etc.).
• Modeling and simulation: Molecular Dynamics and Monte Carlo.
• The algorithms for solving equations motion: Leap-Frog, Gear-Predictor-Corrector, etc.
• Radial distribution function (RDF), auto-correlation function, the mean square displacement.
• Coupled-methods: development of the ab initio molecular dynamics (Car – Parinello). Quantum Monte Carlo.

• Applications of nano-science and nano-technology in civil engineering.
• Analysis of the behavior of clays at nanoscale level.
• Analysis of the behavior of rocks at nanoscale level.
• Analysis of the behavior of concretes at nanoscale level.
• Modeling of nano-materials ( nano-tube, nano-composite, etc.).
• Modeling of the coupling porous-mechanical.

• Analysis of the structure from macroscopic to nanoscopic.
• The nano-materials (nanotube, nanocomposites, etc.)
• Phase change Materials.
• Fiber-reinforced concrete, steel, glass, resin, etc..
• Physicochemical mechanisms involved in hydration of mineral binders.
• Modeling of hydration of hydraulic binders as well as the generation of their microstructure.
• Geochemistry and sediment.
• Application of nanoscale modeling method to the study of cementitious materials.

• Solid state structure: basic knowledge of crystallography/mineralogy.
• Surfaces and interfaces. Structural defects in minerals.
• The interatomic bonds (iconicity models …).
• Lattice crystal vibration. Correlation between phonon and structural phase changes.
• Study of the energy gap formation. Comparison of different formations’ energies. Atomic diffusion. Mechanical properties. Study of dislocation in atomic scale.
• The prediction of new materials: structural phase transformation.
• Effect of pressure. Equation of State. Elasticity in minerals and rocks under stress.
• USPEX method and phase transition. Applications to soil constituents.

• The mineralogical composition of clays. The structural formulas of phyllosilicates 2:1 and 1: 1. The nature of substitutions. The origin of the layer charge of the clay minerals.
• Structural control of the measurement of solid solutions. Exchange capacity. Water-clay relations. Relationship between clay compositions and physicochemical properties.
• Spectroscopic properties of clay minerals: Fourier Transform Infrared Spectroscopy (FTIR), Far Infrared Spectroscopy (FARIR) NMR.
• Understanding water-clay interactions (swelling/shrinking phenomena of clay). Wetting of clay. Diffusion phenomenon in the clays. Clay-clay interface (clay portions under constraints). Clays / carbonates interface. Analysis of the mechanical stress. Damage phenomenon in soils. Morphology of rocks. Water / mineral interface.
• Solid / solid and liquid / solid interface. Melting of materials: method of solid / liquid coexistence, Z- method. Temperature effects on the clays.
• Modeling of capture, sequestration and storage of CO2 in nanoporous materials. Gas-environment interaction.
• Soil – radionuclides interaction. Storage of radioactive waste.

• Thermodynamics and statistical aspects of intermolecular forces. Polar molecules interactions. Electrostatic interactions of ions in solutions. The van der Waals forces. The hydrophobic / hydrophilic effects. Solvent effects. Role of repulsive force. Colloids, polymers, binary and ternary oil / water mixtures surfactants.
• Particle / surface interaction – electrical double layer. The DLVO theory.
• Force of solvation and hydration of confined molecules.
• Adherence and wetting of surfaces – friction, lubrication, capillarity, self-assembly of macromolecules, micelle formation, suspensions formation.

• The behavior of hydrocarbon materials used in construction, considering their rheological properties, the impact of the granular composition, physico-chemical phenomena, predicting the evolution over different time scales: application, use and deconstruction.
• The physicochemical properties of these materials in the case where the binder is a pure bitumen / modified or synthetic binder, in particular of vegetable origin.
• The mechanical properties: measurement and modeling.
• The relationship of composition / properties.
• Special lighting will be on materials made from emulsions.

• Program language: Fortran, shell, linux, …
• Parallel architecture.
• Ab initio and molecular dynamics computer codes, such as CASTEP, VASP, GULP, DL_POLY, Monte, Moldy, etc..
• Analysis and comparisons between different models (EAM potential, Lennard-Jones, ionic potential, shell model) on the studies of various geological materials.