Projects

ERICA – early-stage researcher (ESR) projects

The figure below shows the interconnections between ERICA work packages and the 13 early-stage researcher (ESR) Ph.D. projects. The arrows show logical progression from understanding nanoscopic hydrate growth to macroscopic engineering of agglomerates. Within each work package, modelling is built on, and validated by, experiment.

Contact at Host institutions

 

Host Institution

Contact

Contact e-mail

 

University of Surrey, UK
USurrey

Prof. Peter McDonald

p.mcdonald@surrey.ac.uk

 

Ecole Polytechnique Federale de Lausanne, Switzerland
EPFL

Prof. Karen Scrivener

karen.scrivener@epfl.ch

 

Universita Di Bologna, Italy
UNIBO

Prof. Villiam Bortolotti

villiam.bortolotti@unibo.it

 

Technische Universitaet Wien, Austria
TU Wien

Prof. Bernhard Pichler

bernhard.pichler@tuwien.ac.at

 

Heidelbergcement AG, Germany
HTC

Dr Mohsen
Ben Haha

mohsen.ben.haha@htc-gmbh.com

List of individual PhD projects

 

 

Please note that projects 1, 3, 6, 8, 12 and 13 have been filled. Do NOT apply for these projects.

 

 

   
 

Project title:

Growth and synthesis of hydrates

 

Objectives:

This project has two objectives: (i) To optimise growth conditions (particularly minimising supersaturation requirement) of hydrates in order to produce a range of materials with different and carefully controlled oxide composition including water content; (ii) To provide characterisations of these materials by conventional methods including X-ray diffraction, scanning electron microscopy, 29Si high resolution MAS NMR and differential scanning calorimetry.

 

Expected results

Month 12: To produce C-S-H samples as a function of CaO to SiO2; Month 21: To provide conventional characterisa- tions of the C-S-H materials; Month 30: To make hydrates with other, well controlled, oxide compositions including with added AlO2, MgO and SO3; Month 39: To provide conventional characterisations of the these materials.

 

Planned secondments

1 month at UNIBO: Participation in 1H NMR analyses; start month 10
4 months at HTC: Characterisation of hydrate shrinkage in an industrial environment; start month 27

   
 

Project title:

1H NMR relaxation characterisation of hydrates

 

Objectives:

This project has two objectives: (i) to make measurements of 1H NMR relaxation at early hydration times (0.1 to 6 hours) in order to confirm or otherwise the Gartner model of early stage hydration and the emergence of gel pores from the stacking (“zipping-up”) of Gartner sheets; (ii) to use, refine and set limits on the 1H NMR analysis used to characterise C-S-H for the characterisation of hydrates with other oxide mixes made in Project 1.

 

Expected results

Month 12: Very early age NMR measurements of standard C-S-H hydration; Month 21: NMR measurements as a function of CaO to SiO2 ratio & interpretation in terms of Gartner model; Month 30: NMR measurements of other oxide mixes; Month 39: Limits of NMR method established.

 

Planned secondments

1 month at EPFL: Participation in materials synthesis; start month 11.
4 months at HTC: Characterisation of hydrate porosity in an industrial environment; start month 27.
2 months at MR Solutions: Application Scientist: NMR of dental hydrates; start month 31.

   
 

Project title:

Molecular dynamic simulations of hydrate structure

 

Objectives:

The objectives are: (i) to test using atomistic modelling whether the Gartner model is representative of hydrates at very early stages of growth and whether bringing two or more “Gartner sheets” together yields the bi-modal porosity seen by 1H NMR; (ii) to deliver a molecular dynamic model of hydrate structure as a function of oxide composition, e.g. CaO to SiO2 ratio, that is consistent with all current experimental evidence, especially that from Project 2.

 

Expected results

Month 12: Potentials and base C-S-H data structures coded in MD package; Month 21: First structures found at “normal” oxide concentrations; Month 30: Model refined and agreement with experiment sought; Month 39: Further structures with other oxides added; Gartner model validated (or not)

 

Planned secondments

1 month at USurrey: Align work with ESR 7 ; start month 11.
4 months at Chryso: Molecular dynamics modelling of additives in hydrate structures; start month 27.

   
 

Project title:

1H NMR characterisation of first sorption cycle

 

Objectives:

The objectives are: (i) to understand the temporal dependence of the porosity in hydrates of different oxide composition as the relative humidity, (RH), is cycled quickly (hours) and slowly (months) around full and partial drying / wetting cycles; (ii) to understand the effects of absolute RH achieved, time at RH and temperature; (iii) to quantify the reversible and irreversible changes that occur and the severity of drying required for “structural relaxation” and (iv) to correlate results with NMR porosity and other analyses in Project 2.

 

Expected results

Month12: Measurement and data analysis protocols tested; measurement overlaps with ESR 2 agreed; Month 21: Rapid cycling measurements complete; Month 30: Slow cycle measurements complete; Month 39: Data analysis and interpretation alongside Project 2 results complete.

 

Planned secondments

4 months at HTC: Characterisation of hydrate sorption in an industrial environment; start month 27.
2 months at MR Solutions: Application Scientist: NMR of water treatment cements; start month 31.

   
 

Project title:

Localised NMR measurements of sorption to separate spatio-temporal effects

 

Objectives:

The objective is to explain previously inexplicable and contradictory features of sorption in cement hydrates that show deviations from the t0.5 dependence expected from pure diffusion / capillary action control. The project starts from the premise that water sorption hysteresis arises from both “conventional” concepts of pore blocking (“ink-bottle effect”) and also from “new effects” associated with the reversible and irreversible changes in nano porosity (Projects 2 and 4). These processes will be separated by careful measurement of porosity evolution around water drying and wetting fronts passing a fixed depth in a sample using GARField MRI (spatial resolution 10-50 microns).

 

Expected results

Month12: Construction of a probe for GARField able to hold thin cement samples for the spatially localised measurements of transport while maintaining a water concentration gradient across the sample; Month 21: Spatially localised data of porosity and pore size distribution as a function of wetting time in a hydrate sample across which a water concentration gradient is maintained; Month 30: Comprehensive data set around a full sorption loop; Month 39: Analysis and interpretation of the data in conjunction with Projects 2 and 3.

 

Planned secondments

4 months at Chryso: Sorption measurements in additive modified hydrates; start month 27.
2 months at MR Solutions: Application Scientist: NMR of oil well encasement cements; start month 31.

   
 

Project title:

Characterisation of water sorption cycle in hydrates of controlled oxide composition

 

Objectives:

The objective is to characterise the first two cycles of hydrate drying, rewetting and subsequent storage by Maruyama’s length change method, by gravimetric uptake and by environmental scanning electron microscopy to augment and cross check against the 1H analyses in Projects 4 and 5.

 

Expected results

Month 12: Shrinkage methods of Maruyama made available; Month 21: Initial results on C-S-H at standard composition obtained; Month 30: Results on C-S-H as a function of CaO to SiO2 ratio complete; Month 39: Systematic study of hydrates with different oxide mixes complete.

 

Planned secondments:

4 months at EPFL: Training in research methods and techniques; start month 1.
2 months at EPFL: Training in research methods and techniques; start month 25.

   
 

Project title:

Molecular dynamic and Monte Carlo study of water in hydrates during desorption and re-sorption

 

Objectives:

The project has two objectives: (i) starting with molecular dynamics (MD) hydrate structures from ESR Project 3, to explore structural changes seen in MD as water is systematically removed, and to see whether these MD structures go on to show the reversible and irreversible changes after re-wetting seen in experiment (Projects 4, 5 & 6); (ii) to use the MD results to parametrise a Monte Carlo model of water sorption in hydrates built using the “Etzold continuous sheet model” and in particular to introduce structural relaxation into the “Etzold model” so as to create a platform for larger scale transport studies.

 

Expected results

Month 12: Atomistic model and analysis protocols coded for systematic sorption analysis; Month 21: Systematic atomistic investigation of dynamics of water desorption; Month 30: Base elements of simplified Etzold model with new structural relaxation coded and parametrised from atomistic model; Month 39: Systematic study of relaxation and desorption .

 

Planned secondments

1 month at EPFL: Align work with ESR 3; start month 10.
4 months at SGR: Microscopic shrinkage/swelling characterisation of hydrates during sorption; start month 27.

   
 

Project title:

Multiscale modelling of shrinking C-S-H

 

Objectives:

This project has the objective to develop a predictive multi-scale poromechanical model establishing a quantitative link between: (i) sorption-induced nano-structural processes, such as observed by 1H NMR and modelled by MD simulations; and (ii) experimentally measured shrinkage/swelling of engineered C-S-H.

 

Expected results

Month 12: Multi-scale representation of engineered C-S-H; Month 21: Macroscopic characterisation of swelling / shrinkage of engineered C-S-H; Month 30: Identification of sorption-induced nano-structural processes relevant for macroscopic shrinkage / swelling; Month 39: Multiscale model for upscaling of sorption-induced nano-structural processes.

 

Planned secondments

1 month at USurrey: Interact with ESRs 9 & 11; start month 11.
4 months at SGR: Macroscopic shrinkage/swelling characterisation of hydrates during sorption; start month 27.

   
 

Project title:

Upscaling towards applications: Water transport in agglomerates

 

Objectives:

The objective is to understand anomalous water transport in hydrate agglomerates in terms of changing microstructure by (i) pore-size resolved magnetic resonance imaging (MRI) measurements of time dependent water concentration profiles during water egress / ingress; (ii) comparing MRI data with models of transport which do / do not include time and water content dependent microstructure emergent from WPs 2 and 3.

 

Expected results

Month 12: Refinement and validation of MRI methods to ensure the pore size resolved imaging is strictly quantitative; Month 21: Macro scale images of sorption profiles; Transport measurements of Cl ions at EPFL; Month 30: Tests of models from projects 10 and 11 against MRI data; Month 39: Hydrate / MRI best practice guide.

 

Planned secondments

1 month at EPFL: Measurements of Cl transport; start month 20.
4 months at FEI: Introduction to FE methods of multiphase modelling of liquid transport; start month 27
2 months at MR Solutions: Application Scientist: MRI of construction concrete; start month 31.
   
 

Project title:

Modelling of hydrate microstructure at the particle size / agglomerate level (microns)

 

Objectives:

The objective is to enhance the state-of-the-art micro-scale model of hydrates, µIC, to enable modelling of drying shrinkage in the µIC platform using calculations of local stress. Introductions include: (i) information on hydrate properties at a resolution below particle size from from WP 1; (ii) the reversible and irreversible changes in sub-particle size properties resultant from sorption cycles from WP 2.

 

Expected results

Month 12: Agreement reached on what refinements are to be incorporated into µIC; Month 21: Initial coding complete; Month 30: Means to introduce stress, drying shrinkage and cracking into µIC worked out; Month 39: Final coding, comparison with experiment and model refinement in light of latest ERICA results concerning reversible and irreversible microstructural changes complete.

 

Planned secondments

1 month at TU Wien: Engage with poromechanical modelling; start month 20.
3 months at FEI: Numerical modelling of off-lattice structures; start month 27
3 months at HTC: Using µIC in an industrial environment; start month 30

   
 

Project title:

Lattice Boltzmann modelling of water transport in hydrates agglomerates

 

Objectives:

The objectives are (i) to use combinations of multiphase (liquid / vapour) and multi-scale (effective media) Lattice Boltzmann (LB) methods to model water transport in model hydrate structures derived from (i) µIC, (Project 10); (ii) the “Etzold model” (Project 7) and (iii) the Jenning’s colloidal model with a view to demonstrating which, if any, is consistent with experimental data from WPs 2 and 3 & (ii) to push the LB method to accommodate the microstructural changes as they become understood within ERICA.

 

Expected results

Month 12: Multi-phase / effective media LB coded on a high-performance computer; Month 21: Transport compared in µIC, “Etzold” and Jenning’s structures; Month 30: Moving boundaries added to LB; Month 39: LB sorption demonstrated in a relaxing structure.

 

Planned secondments

1 month at EPFL: Learn µIC model; start month 10.
1 month at TU Wien: Engage with poromechanical modelling; start month 20.
4 months at FEI: Lattice Boltzmann modelling in an industrial environment; start month 27

   
 

Project title:

Multiscale design of engineered C-S-H in dentistry

 

Objectives:

This project has the objective to engineer patient-specific mineral trioxide aggregates (= low-volume, high-value C-S-H-based products) for endodontic applications in dentistry. The targets of engineering are to provide the required in-situ sealing and optimal mechanical biocompatibility in terms of stiffness and strength, as compared to the surrounding tooth material. Success will be demonstrated by in vitro experiments.

 

Expected results

Month 12: Preliminary materials characterisation; Month 21: Multi-scale representation of mineral trioxide aggregates; Month 30: In vitro studies regarding strength compatibility of different mineral trioxide aggregates; Month 39: Multiscale model for patient-specific mineral trioxide aggregates.

 

Planned secondments

4 months at SEPTODONT: in vitro tests of MTAs to assess strength-related biocompatibility; start month 27.

   
 

Project title:

Up-scaling production of controlled hydrates

 

Objectives:

To develop means by which laboratory scale production of carefully controlled hydrates can be up-scaled to an industrial production environment & conditions. To engineer materials with optimised microstructure for transport properties as well as mechanical properties, these materials composed of C-S-H manufactured using industrial by-products. To verify the findings from sub-particle size microstructure as understood from ESR projects 1 to 8.

 

Expected results

Month 12: Screening of suitable production methods for large scale production complete; Month 21: Up-scaled samples with variable composition produced using the production method selected; Month 30: Characterisation of transport properties of the different samples complete; Month 39: Link made between chemical and mineralogical composition of engineered hydrates and desired properties for high volume production

 

Planned secondments

4 months at EPFL: Training in research methods and techniques; start month 1.
2 months at EPFL: Training in research methods and techniques; start month 25.

 

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