@article {679, title = {Multiscale poromechanics of wet cement paste}, journal = {Proceedings of the National Academy of Sciences}, volume = {2}, year = {2019}, month = {May-09-2019}, pages = {201901160}, abstract = {

Capillary effects, such as imbibition drying cycles, impact the mechanics of granular systems over time. A multiscale poromechanics framework was applied to cement paste, which is the most common building material, experiencing broad humidity variations over the lifetime of infrastructure. First, the liquid density distribution at intermediate to high relative humidity is obtained using a lattice gas density functional method together with a realistic nanogranular model of cement hydrates. The calculated adsorption/desorption isotherms and pore size distributions are discussed and compare well with nitrogen and water experiments. The standard method for pore size distribution determination from desorption data is evaluated. Second, the integration of the Korteweg liquid stress field around each cement hydrate particle provided the capillary forces at the nanoscale. The cement mesoscale structure was relaxed under the action of the capillary forces. Local irreversible deformations of the cement nanograins assembly were identified due to liquid\–solid interactions. The spatial correlations of the nonaffine displacements extend to a few tens of nanometers. Third, the Love\–Weber method provided the homogenized liquid stress at the micrometer scale. The homogenization length coincided with the spatial correlation length of nonaffine displacements. Our results on the solid response to capillary stress field suggest that the micrometer-scale texture is not affected by mild drying, while nanoscale irreversible deformations still occur. These results pave the way for understanding capillary phenomena-induced stresses in heterogeneous porous media ranging from construction materials to hydrogels and living systems.

}, issn = {0027-8424}, doi = {10.1073/pnas.1901160116}, url = {http://www.pnas.org/lookup/doi/10.1073/pnas.1901160116}, author = {Zhou, Tingtao and Katerina Ioannidou and Franz-Josef Ulm and Bazant, Martin Z. and Roland Jean-Marc Pellenq} } @book {635, title = {ACS Symposium SeriesGels and Other Soft Amorphous Solids Heterogeneity in Cement Hydrates}, volume = {1296}, year = {2018}, pages = {357-371}, publisher = {American Chemical Society}, organization = {American Chemical Society}, address = {Washington, DC}, abstract = {

Cement hydrates named C-S-H are the main products of the reaction of cement with water. The C-S-H phase is the most important phase of cement paste as it glues all other phases together in a solid rock-like material. C-S-H gels form and densify via out-of-equilibrium precipitation and aggregation of nano-grains during cement hydration. In this chapter, the link between the making and densification of C-S-H gels and amorphous solids is discussed by coarse-grained models based on the evolution of interaction potentials and an out-of-equilibrium simulation approach for particle precipitation. In particular, we characterize and correlate mesoscale structural and mechanical heterogeneities resulting into residual local eigenstresses. This underlying microscopic picture explains recent macroscopic measurements of the volume change of hydrating cement in fully saturated conditions.

}, isbn = {0-8412-3316-0}, issn = {0097-6156}, doi = {10.1021/symposium10.1021/bk-2018-129610.1021/bk-2018-1296.ch018}, url = {http://pubs.acs.org/series/symposiumhttp://pubs.acs.org/doi/book/10.1021/bk-2018-1296}, author = {Katerina Ioannidou}, editor = {Horkay, Ferenc and Douglas, Jack F. and Emanuela Del Gado} } @article {534, title = {Atomistic and mesoscale simulation of sodium and potassium adsorption in cement paste}, journal = {The Journal of Chemical Physics}, volume = {14963}, year = {2018}, month = {Aug-21-2018}, pages = {074705}, abstract = {

An atomistic and mesoscopic assessment of the effect of alkali uptake in cement paste is performed. Semi-grand canonical Monte Carlo simulations indicate that Na and K not only adsorb at the pore surface of calcium silicate hydrates (C-S-H) but also adsorb in the C-S-H hydrated interlayer up to concentrations of the order of 0.05 and 0.1 mol/kg, respectively. Sorption of alkali is favored as the Ca/Si ratio of C-S-H is reduced. Long timescale simulations using the Activation Relaxation Technique indicate that characteristic diffusion times of Na and K in the C-S-H interlayer are of the order of a few hours. At the level of individual grains, Na and K adsorption leads to a reduction of roughly 5\% of the elastic moduli and to volume expansion of about 0.25\%. Simulations using the so-called primitive model indicate that adsorption of alkali ions at the pore surface can reduce the binding between C-S-H grains by up to 6\%. Using a mesoscopic model of cement paste, the combination of individual grain swelling and changes in inter-granular cohesion was estimated to lead to overall expansive pressures of up to 4 MPa\—and typically of less than 1 MPa\—for typical alkali concentrations observed at the proximity of gel veins caused by the alkali-silica reaction.

PDF FULL TEXT

}, issn = {0021-9606}, doi = {10.1063/1.5042755}, url = {https://aip.scitation.org/doi/10.1063/1.5042755}, author = {Dufresne, Alice and Arayro, Jack and Zhou, Tingtao and Katerina Ioannidou and Franz-Josef Ulm and Roland Jean-Marc Pellenq and B{\'e}land, Laurent Karim} } @article {580, title = {Improving the practicality and safety of artificial corneas: Pre-assembly and gamma-rays sterilization of the Boston Keratoprosthesis}, journal = {The Ocular Surface}, volume = {16}, year = {2018}, month = {Jul-2018}, pages = {322 - 330}, abstract = {

Purpose: To make the Boston keratoprosthesis (B-KPro), together with its carrier corneal graft, more easily procured, transported and stored, as well as less expensive, easier for the surgeon to implant and safer for the patient, it is proposed that the B-KPro-graft combination be pre-assembled by an expert technician, followed by sterilization with gamma ray irradiation (GI) allowing long-term storage at room temperature. For this to be possible, it must be shown that the B-KPro itself (not only the graft) remains unharmed by the irradiation.

Methods: Polymethyl methacrylate (PMMA) discs and B-KPros were submitted to either ethylene oxide sterilization or different doses of GI. Cell biocompatibility, mechanical strength and optical quality were evaluated. The feasibility of assembling the B-KPro to a corneal graft, and gamma-radiate afterwards, was also assessed.

Results: There were no differences in cell biocompatibility between the samples. The optical evaluation showed high levels of transparency for all the groups. The absorbance of ultraviolet was higher for the groups treated with GI. The mechanical evaluation by nanoindentation showed no alterations of the PMMA discs after GI. The flexure test revealed a similar mechanical behavior. Technically, pre-assembly and GI of the B-KPro revealed no problems.

Conclusions: Sterilization of B-KPro using GI has no detrimental influence on the device. The pre-assembly of B-KPro to a donor cornea, followed by gamma sterilization, emerges as an efficient and safe procedure. (C) 2018 Elsevier Inc. All rights reserved.

}, keywords = {Artificial corneas; Boston keratoprosthesis; Gamma radiation; Gamma rays; Preassembly; Sterilization; Polymethyl methacrylate}, issn = {15420124}, doi = {10.1016/j.jtos.2018.04.002}, url = {https://linkinghub.elsevier.com/retrieve/pii/S1542012418300442}, author = {Gonzalez-Andrades, Miguel and Sharifi, Roholah and Islam, Mohammad Mirazul and Divoux, Thibaut and Haist, Michael and Paschalis, Eleftherios I. and Gelfand, Larisa and Mamodaly, Shamina and Di Cecilia, Luca and Cruzat, Andrea and Franz-Josef Ulm and Chodosh, James and Delori, Francois and Dohlman, Claes H.} } @article {575, title = {Le Ch{\^a}telier{\textquoteright}s conjecture: Measurement of colloidal eigenstresses in chemically reactive materials}, journal = {Journal of the Mechanics and Physics of Solids}, volume = {112}, year = {2018}, month = {Mar-2018}, pages = {334 - 344}, abstract = {

Volume changes in chemically reactive materials, such as hydrating cement, play a critical role in many engineering applications that require precise estimates of stress and pressure developments. But a means to determine bulk volume changes in the absence of other deformation mechanisms related to thermal, pressure and load variations, is still missing. Herein, we present such a measuring devise, and a hybrid experimental-theoretical technique that permits the determination of colloidal eigenstresses. Applied to cementitious materials, it is found that bulk volume changes in saturated cement pastes at constant pressure and temperature conditions result from a competition of repulsive and attractive phenomena that originate from the relative distance of the solid particles- much as Henry Louis Le Chatelier, the father of modern cement science, had conjectured in the late 19th century. Precipitation of hydration products in confined spaces entails a repulsion, whereas the concurrent reduction in interparticle distance entails activation of attractive forces in charged colloidal particles. This cross-over from repulsion to attraction can be viewed as a phase transition between a liquid state (below the solid percolation) and the limit packing of hard spheres, separated by an energy barrier that defines the temperature-dependent eigenstress magnitude. (C) 2017 Elsevier Ltd. All rights reserved.

Fig. 1. Pressure vessel measurement device for volume changes under constant pressure{\textellipsis}

Fig. 2. Bulk Volume Change measurement results under drained and fluid saturated{\textellipsis}

Fig. 3. Eigenstress Scaling: (a) Normalized eigenstress (|σ*|/max|σ*|) vs

Fig. 4. Eigenstress interpretation: (a) volume fractions vs

}, keywords = {Poromechanics; Colloidal stresses; Cement-based materials; Expansion; Shrinkage}, issn = {00225096}, doi = {10.1016/j.jmps.2017.12.012}, url = {https://linkinghub.elsevier.com/retrieve/pii/S0022509617309985}, author = {Muhannad Abuhaikal and Katerina Ioannidou and Petersen, Thomas and Roland Jean-Marc Pellenq and Franz-Josef Ulm} } @article {533, title = {Mechanical strength of wet particle agglomerates}, journal = {Mechanics Research Communications}, volume = {92}, year = {2018}, month = {Sep-2018}, pages = {1 - 7}, abstract = {

Using particle dynamics simulations, we investigate the strength and microstructure of agglomerates of wet frictional particles subjected to axial compression. The numerical model accounts for the cohesive and viscous effects of the binding liquid up to a debonding distance with the liquid assumed to be distributed homogeneously inside the agglomerate. We show that wet agglomerates undergo plastic deformation due to the rearrangements of primary particles during compression. The compressive strength is thus characterized by the plastic threshold before the onset of failure by the irreversible loss of wet contacts between primary particles. We find that the agglomerate plastic threshold is proportional to the characteristic cohesive stress defined from the liquid-vapor surface tension and the mean diameter of primary particles, with a prefactor that is a nearly linear function of the debonding distance and increases with size span. We analyze the agglomerate microstructure and, considering only the cohesive capillary forces at all bonds between primary particles, we propose an expression of the plastic strength as a function of the texture parameters such as the wet coordination number and packing fraction. This expression is shown to be consistent with our simulations up to a multiplicative factor reflecting the distribution of the capillary bridges. (C) 2018 Published by Elsevier Ltd.

Fig. 1. Schematic drawing of the forces acting on particle i by a contacting particle j{\textellipsis}

Fig. 2. Schematic representation of diametrical compression test (a), and snapshots of{\textellipsis}

Fig. 3. Snapshot of a granule under diametrical compression for α=1

Fig. 4. Vertical strength σzz normalized by the reference stress σc for different{\textellipsis}

Fig. 5. Normalized plastic strength of the granule for several values of the debonding{\textellipsis}

Fig. 6. Normalized plastic strength σp/σc of the granules for different values of the{\textellipsis}

Fig. 7. The initial wet coordination number Z0 of the granules for different values of{\textellipsis}

Fig. 8. The prefactor η in Eq

Fig. 9. The ZΦs in Eq

}, issn = {00936413}, doi = {10.1016/j.mechrescom.2018.07.003}, url = {https://www-sciencedirect-com.libproxy.mit.edu/science/article/pii/S0093641318301216}, author = {Vo, Thanh-Trung and Patrick Mutabaruka and Saeid Nezamabadi and Jean-Yves Delenne and Izard, Edouard and Roland Jean-Marc Pellenq and Farhang Radja{\"\i}} } @article {573, title = {Thermodynamics, kinetics, and mechanics of cesium sorption in cement paste: A multiscale assessment}, journal = {Physical Review Materials}, volume = {2}, year = {2018}, month = {May-30-2018}, chapter = {Article Number: 053608 }, abstract = {

Cesium-137 is a common radioactive byproduct found in nuclear spent fuel. Given its 30 year half life, its interactions with potential storage materials-such as cement paste-is of crucial importance. In this paper, simulations are used to establish the interaction of calcium silicate hydrates (C-S-H)-the mam binding phase of cement paste-with Cs at the nano- and mesoscale. Different C-S-H compositions are explored, including a range of Ca/Si ratios from 1.0 to 2.0. These calculations are based on a set of 150 atomistic models, which qualitatively and quantitatively reproduce a number of experimentally measured features of C-S-H-within limits intrinsic to the approximations imposed by classical molecular dynamics and the steps followed when building the models. A procedure where hydrated Ca2+ ions are swapped for Cs1+ ions shows that Cs adsorption in the C-S-H interlayer is preferred to Cs adsorption at the nanopore surface when Cs concentrations are lower than 0.19 Mol/kg. Interlayer sorption decreases as the Ca/Si ratio increases. The activation relaxation technique nouveau is used to access timescales out of the reach of traditional molecular dynamics (MD). It indicates that characteristic diffusion time for Cs1+ in the C-S-H interlayer is on the order of a few hours. Cs uptake in the interlayer has little impact on the elastic response of C-S-H. It leads to swelling of the C-S-H grams, but mesoscale calculations that access length scales out of the range of MD indicate that this leads to practically negligible expansive pressures for Cs concentrations relevant to nuclear waste repositories.

Figure

Figure

Figure

Figure

Figure

Figure

Figure

}, keywords = {CALCIUM-SILICATE-HYDRATE; C-S-H; MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURE; MONTE-CARLO; IMMOBILIZATION; RADIONUCLIDES; SIMULATIONS; RELAXATION; COLLOIDS}, doi = {10.1103/PhysRevMaterials.2.053608}, url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.2.053608}, author = {Arayro, Jack and Dufresne, Alice and Zhou, Tingtao and Katerina Ioannidou and Franz-Josef Ulm and Roland Jean-Marc Pellenq and B{\'e}land, Laurent Karim} } @article {600, title = {Cohesive strength of iron ore granules}, journal = {EPJ Web of Conferences}, volume = {140}, year = {2017}, month = {Jun-30-2017}, pages = {Article Number 08020}, abstract = {

We present an experimental and numerical investigation of the mechanical strength of crude iron ore (Hematite) granules in which capillary bonds between primary particles are the source of internal cohesion. The strength is measured by subjecting the granules to vertical compression between two plates. We show that the behavior of the granules is ductile with a well-defined plastic threshold which increases with the amount of water. It is found that the compressive strength scales with capillary cohesion with a pre-factor that is nearly independent of size polydispersity for the investigated range of parameters but increases with friction coefficient between primary particles. This weak dependence may be attributed to the class of fine particles which, due to their large number, behaves as a cohesive matrix that controls the strength of the granule.

}, doi = {10.1051/epjconf/201714008020}, url = {http://www.epj-conferences.org/10.1051/epjconf/201714008020}, author = {Contreras, Rafael Jaimes and Berger, Nicolas and Izard, Edouard and Douce, Jean-Fran{\c c}ois and Koltsov, Alexey and Jean-Yves Delenne and Emilien Az{\'e}ma and Saeid Nezamabadi and van Loo, Fr{\'e}d{\'e}ric and Roland Jean-Marc Pellenq and Farhang Radja{\"\i}}, editor = {Luding, S.} } @article {245, title = {Inhomogeneity in Cement Hydrates: Linking Local Packing to Local Pressure}, journal = {Journal of Nanomechanics and Micromechanics}, volume = {7}, year = {2017}, month = {Mar-03-2017}, pages = {Article Number: UNSP 04017003}, abstract = {

Nanoscale structural heterogeneities were recently revealed in computational and experimental studies of calcium silicate hydrates in hardened cement pastes. In this work their consequences for the mechanics are analyzed by computing local pressures in model samples at different overall densities, corresponding to different initial water-to-cement ratios. The correlations between pore size distributions, local density, local cohesive energy, and local pressure clearly show how in these materials structural heterogeneities may be the origin of significant mechanical heterogeneities. The results indicate that even at high density pressure, heterogeneities develop during the densification of cement hydrates and result in the coexistence of regions of high positive pressure with regions of negative pressure, in spite of the overall mechanical stability of the samples. Furthermore, the regions of negative pressure, prone to mechanical instabilities and local plastic processes, tend to be localized close to the surface of large mesopores and hence to be more significant at higher initial water content.
Inhomogeneity in Cement Hydrates: Linking Local Packing to Local Pressure. Available from: https://www.researchgate.net/publication/314222493_Inhomogeneity_in_Cement_Hydrates_Linking_Local_Packing_to_Local_Pressure [accessed Oct 2, 2017].

}, issn = {2153-5434}, doi = {10.1061/(ASCE)NM.2153-5477.0000120}, author = {Katerina Ioannidou and Emanuela Del Gado and Franz-Josef Ulm and Roland Jean-Marc Pellenq} } @article {615, title = {Many-body heat radiation and heat transfer in the presence of a nonabsorbing background medium}, journal = {Physical Review B}, volume = {95}, year = {2017}, month = {Feb-15-2017}, abstract = {

Heat radiation and near-field radiative heat transfer can be strongly manipulated by adjusting geometrical shapes, optical properties, or the relative positions of the objects involved. Typically, these objects are considered as embedded in vacuum. By applying the methods of fluctuational electrodynamics, we derive general closed-form expressions for heat radiation and heat transfer in a system of N arbitrary objects embedded in a passive nonabsorbing background medium. Taking into account the principle of reciprocity, we explicitly prove the symmetry and positivity of transfer in any such system. Regarding applications, we find that the heat radiation of a sphere as well as the heat transfer between two parallel plates is strongly enhanced by the presence of a background medium. Regarding near- and far-field transfer through a gas like air, we show that a microscopic model (based on gas particles) and a macroscopic model (using a dielectric contrast) yield identical results. We also compare the radiative transfer through a medium like air and the energy transfer found from kinetic gas theory.

}, issn = {2469-9950}, doi = {10.1103/PhysRevB.95.085413}, url = {https://link.aps.org/doi/10.1103/PhysRevB.95.085413}, author = {M{\"u}ller, Boris and Incardone, Roberta and Antezza, Mauro and Emig, Thorsten and Kr{\"u}ger, Matthias} } @article {623, title = {Nano-granular texture of cement hydrates}, journal = {EPJ Web of Conferences}, volume = {140}, year = {2017}, month = {Jun-30-2017}, pages = {Article Number 15027}, abstract = {

Mechanical behavior of concrete crucially depends on cement hydrates, the \“glue\” of cement. The design of high performance and more environmentally friendly cements demands a deeper understanding of the formation of the multiscale structure of cement hydrates, when they precipitate and densify. We investigate the precipitation and setting of nano-grains of cement hydrates using a combination of Monte Carlo and Molecular Dynamics numerical simulations and study their texture from nano up to the micron scale. We characterize the texture of cement hydrates using the local volume fraction distribution, the pore size distribution, the scattering intensity and the chord length distribution and we compare them with experiments. Our nano-granular model provides cement structure with realistic texture and mechanics and can be further used to investigate degradation mechanisms.

}, doi = {10.1051/epjconf/201714015027}, url = {http://www.epj-conferences.org/10.1051/epjconf/201714015027}, author = {Katerina Ioannidou and Franz-Josef Ulm and Pierre E. Levitz and Emanuela Del Gado and Roland Jean-Marc Pellenq}, editor = {Farhang Radja{\"\i} and Saeid Nezamabadi and Luding, S. and Jean-Yves Delenne} } @article {622, title = {The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materials}, journal = {EPJ Web of Conferences}, volume = {140}, year = {2017}, month = {Jun-30-2017}, pages = {Article Number 01009}, abstract = {

We introduce the concept of Potential of Mean Force, PMF, as a way to implement upscaling modeling from the nano-scale to micron-scale. A PMF is a free energy function representing in an effective way the interactions between objects (cement hydrates, clay platelets, etc.) at thermodynamics conditions. The PMF is therefore the key piece of information allowing to coarse-grained Physical-Chemistry information in a meso-scale model formulation. The use of PMF offers a huge computational advantage as it allows a straight up-scaling to the meso-scale while keeping essential interactions information that are the hallmark of Physical-Chemistry processes. Such a coarse-grained modeling integrates atomistic response into inter-particle potentials that fully propagate molecular scale information all the way to the meso-scale.

}, doi = {10.1051/epjconf/201714001009}, url = {http://www.epj-conferences.org/10.1051/epjconf/201714001009}, author = {Katerina Ioannidou and Benoit Carrier and Matthieu Vandamme and Roland Jean-Marc Pellenq}, editor = {Farhang Radja{\"\i} and Saeid Nezamabadi and Luding, S. and Jean-Yves Delenne} } @proceedings {338, title = {Contribution of mechanical factors to the variability of root architecture: Quantifying the past history of interaction forces between growing roots and soil grains}, journal = {2016 IEEE INTERNATIONAL CONFERENCE ON FUNCTIONAL-STRUCTURAL PLANT GROWTH MODELING, SIMULATION, VISUALIZATION AND APPLICATIONS (FSPMA)}, year = {2016}, month = {Nov-11-2016}, pages = {52-60}, publisher = {I E E E}, address = {NOV 07-11, 2016, Qingdao, PEOPLES R CHINA }, abstract = {

The relation between a growing root and the soil movement has often been under-estimated. The present work aims to determine how grains in granular soils are reorganized by the action of growing roots, and in turn how the resulting forces acting on root tips modify their development. For this purpose, we have developed a 2D Discrete Element Model (DEM) able to compute a numerical growth of a single root inside a granular medium, taking into account the grain-grain and the root-grain contact forces during the growth. First in silico simulations were carried out in order to : 1-quantify the influence of the granular structure (grain diameter distribution and gaps) and root mechanical properties (root bending stiffness) on the evolution of reaction forces applied to a single root during its growth; 2-highlight \“group effects\”, e.g. how the reorganization of grains and their interaction forces due to a given growing root can affect the mechanical signal perceived by its near neighbours; 3-investigate how the presence of initial channels within the granular medium can effect the growth trajectory and minimize the resistance to penetration. All simulations were carried out assuming that root growth direction was only driven by external forces. Simlation results allowed the extraction of general physical laws that will be used further to provide mechanoperceptive indicators and analyze experimental data provided by phenotyping platforms. The final objective will be to quantify the response of plants to mechanical stresses in terms of root elongation rate, root straightness and ramification.

}, doi = {10.1109/FSPMA.2016.7818288}, author = {Fakih, Mahmoud and Jean-Yves Delenne and Farhang Radja{\"\i} and Fourcaud, Thierry} } @article {621, title = {The crucial effect of early-stage gelation on the mechanical properties of cement hydrates}, journal = {Nature Communications}, volume = {7}, year = {2016}, month = {Jul-15-2016}, pages = {Article number 12106}, abstract = {

Gelation and densification of calcium\–silicate\–hydrate take place during cement hydration. Both processes are crucial for the development of cement strength, and for the long-term evolution of concrete structures. However, the physicochemical environment evolves during cement formation, making it difficult to disentangle what factors are crucial for the mechanical properties. Here we use Monte Carlo and Molecular Dynamics simulations to study a coarse-grained model of cement formation, and investigate the equilibrium and arrested states. We can correlate the various structures with the time evolution of the interactions between the nano-hydrates during the preparation of cement. The novel emerging picture is that the changes of the physicochemical environment, which dictate the evolution of the effective interactions, specifically favour the early gel formation and its continuous densification. Our observations help us understand how cement attains its unique strength and may help in the rational design of the properties of cement and related materials.

}, doi = {10.1038/ncomms12106}, url = {http://www.nature.com/articles/ncomms12106}, author = {Katerina Ioannidou and Matej, Kandu{\v c} and Li, Lunna and Frenkel, Daan and Dobnikar, Jure and Emanuela Del Gado} } @article {196, title = {Mesoscale texture of cement hydrates}, journal = {Proceedings of the National Academy of Sciences}, volume = {113}, year = {2016}, month = {Feb-23-2016}, pages = {2029 - 2034}, abstract = {

Strength and other mechanical properties of cement and concrete rely upon the formation of calcium\–silicate\–hydrates (C\–S\–H) during cement hydration. Controlling structure and properties of the C\–S\–H phase is a challenge, due to the complexity of this hydration product and of the mechanisms that drive its precipitation from the ionic solution upon dissolution of cement grains in water. Departing from traditional models mostly focused on length scales above the micrometer, recent research addressed the molecular structure of C\–S\–H. However, small-angle neutron scattering, electron-microscopy imaging, and nanoindentation experiments suggest that its mesoscale organization, extending over hundreds of nanometers, may be more important. Here we unveil the C\–S\–H mesoscale texture, a crucial step to connect the fundamental scales to the macroscale of engineering properties. We use simulations that combine information of the nanoscale building units of C\–S\–H and their effective interactions, obtained from atomistic simulations and experiments, into a statistical physics framework for aggregating nanoparticles. We compute small-angle scattering intensities, pore size distributions, specific surface area, local densities, indentation modulus, and hardness of the material, providing quantitative understanding of different experimental investigations. Our results provide insight into how the heterogeneities developed during the early stages of hydration persist in the structure of C\–S\–H and impact the mechanical performance of the hardened cement paste. Unraveling such links in cement hydrates can be groundbreaking and controlling them can be the key to smarter mix designs of cementitious materials.

Fig. 1.

}, issn = {0027-8424}, doi = {10.1073/pnas.1520487113}, author = {Katerina Ioannidou and Konrad J. Krakowiak and Mathieu Bauchy and Christian G. Hoover and Enrico Masoero and Sidney Yip and Franz-Josef Ulm and Pierre E. Levitz and Roland Jean-Marc Pellenq and Emanuela Del Gado} } @proceedings {343, title = {Evolution of particle size distributions in crushable granular materials}, journal = {3rd International Symposium on Geomechanics from Micro to Macro}, volume = {Geomechanics from Micro to Macro}, year = {2015}, month = {Feb-02-2015}, pages = {275 - 280}, publisher = {CRC Press}, address = {SEP 01-03-2014 Univ Cambridge, Cambridge, ENGLAND}, abstract = {

By means of the contact dynamics method together with a particle fracture model, in which the particles are cohesive aggregates of irreducible polygonal fragments, we investigate the evolution of particle size distribution in the process of uniaxial compaction of granular materials. The case of single particle breakup under compressive stress is used to test the method and the influence of discretization (number of irreducible fragments). We show that the breaking threshold of the granular assembly scales with the internal cohesion of the particles but it depends also on the initial size distribution and irregularity of polygonal particle shapes. The evolution of size distribution proceeds by consecutive periods of intense particle crushing, characterized by local shattering instability, and periods of little breaking activity. Starting with either monodisperse or power-law distribution of particle sizes, the latter evolves towards a broad distribution of the fragmented particles with a nearly power-law distribution in the range of intermediate particle sizes. Interestingly, a finite number of large particles survive despite ongoing crushing process due to the more homogeneous distribution of forces in the presence of small fragmented particles filling the pores between larger particles.

}, isbn = {978-1-138-02707-7}, doi = {10.1201/b1739510.1201/b17395-48}, author = {Duc-Hanh Nguyen and Emilien Az{\'e}ma and Farhang Radja{\"\i} and Philippe Sornay}, editor = {Kenichi Soga and Krishna Kumar and Giovanna Biscontin and Kuo, Matthew} } @proceedings {335, title = {Hydration Kinetics and Gel Morphology of C-S-H}, journal = {10th International Conference on Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete StructuresCONCREEP 10}, volume = {CONCREEP 10: MECHANICS AND PHYSICS OF CREEP, SHRINKAGE, AND DURABILITY OF CONCRETE AND CONCRETE STRUCTURES}, year = {2015}, month = {Sep-17-2015}, pages = {565-573}, publisher = {American Society of Civil Engineers}, address = {September 21{\textendash}23, 2015, Vienna, AustriaReston, VA}, abstract = {

Calcium-silicate hydrate (C-S-H) is the main binder in cement and concrete. It starts forming from the early stages of cement hydration and it progressively densifies as cement sets. C-S-H nanoscale building blocks form a cohesive gel, whose structure and mechanics are still poorly understood, in spite of its practical importance. Here we review a statistical physics approach recently developed, which allows us to investigate the C-S-H gel formation under the out-of-equilibrium conditions typical of cement hydration. Our approach is based on colloidal particles, precipitating in the pore solution and interacting with effective forces associated to the ionic environment. We present the evolution of the space filling of C-S-H with different particle interactions and compare them with experimental data at different lime concentrations. Moreover, we discuss the structural features of C-S-H in the mesoscale in terms of the scattering intensity. The comparison of our early stage C-S-H structures with small angle neutron scattering (SANS) experiments shows that long range spatial correlations and structural heterogeneties that develop in that early stages of hydration persist also in the hardened paste.

}, doi = {10.1061/978078447934610.1061/9780784479346.069}, author = {Katerina Ioannidou and Enrico Masoero and Pierre E. Levitz and Roland Jean-Marc Pellenq and Emanuela Del Gado}, editor = {Hellmich, Christian and Pichler, Bernhard and Kollegger, Johann} } @proceedings {330, title = {The Meso-Scale Texture of Cement Hydrate Gels: Out-of-Equilibrium Evolution and Thermodynamic Driving}, journal = {10th International Conference on Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures CONCREEP 10}, volume = {CONCREEP 10: MECHANICS AND PHYSICS OF CREEP, SHRINKAGE, AND DURABILITY OF CONCRETE AND CONCRETE STRUCTURES}, year = {2015}, month = {Sep-17-2015}, pages = {34-38}, publisher = {American Society of Civil Engineers}, address = {September 21{\textendash}23, 2015 Vienna, AustriaReston, VA}, abstract = {

By the end of cement hydration calcium-silicate-hydrate (C-S-H) gels extends over tens and hundreds of nanometers. Their complex texture affects directly, and to a large extent, the macroscopic hygrothermal and mechanical behavior of cement. Here we review a statistical physics approach recently developed, which allows us to investigate the gel formation under the out-of-equilibrium conditions typical of cement hydration and the role of the nano-scale structure in C\—S\—H mechanics upon hardening. Our investigations have unveiled the role, in the C-S-H gels, of nano-scale structural and mechanical heterogeneities that develop due to the the far-from-equilibrium physico-chemical environment in which the material forms. A subtle interplay between the out-of-equilibrium evolution and the effective interactions emerging between the nano-scale units of the gels at different stages of the hydration process ultimately determines the mesoscale texture of cement hydrates and their material properties.

}, doi = {10.1061/978078447934610.1061/9780784479346.005}, author = {Emanuela Del Gado and Katerina Ioannidou and Enrico Masoero and Roland Jean-Marc Pellenq and Franz-Josef Ulm and Sidney Yip}, editor = {Hellmich, Christian and Pichler, Bernhard and Kollegger, Johann} } @proceedings {358, title = {Micromechanical analysis of the surface erosion of a cohesive soil by means of a coupled LBM-DEM model}, journal = {IV International Conference on Particle-based Methods (PARTICLES 2015)}, volume = {PARTICLE-BASED METHODS IV-FUNDAMENTALS AND APPLICATIONS}, year = {2015}, month = {sept-30-2015}, pages = {519-528}, publisher = {International Center for Numerical Methods in Engineering (CIMNE)}, address = {SEP 28-30 2015 Barcelona, SPAIN}, abstract = {

The elementary mechanisms driving the ubiquitous surface erosion of cohesive geomaterials can be analysed from a micromechanical perspective combining well-known numerical techniques. Here, a coupled model combining the Discrete Element and Lattice Boltzmann methods (DEM-LBM) provides an insight into the solid-fluid interaction during the transient erosion caused by a vertical fluid jet impinging on the surface of a granular assembly. The brittle cementation providing cohesion between the solid grains is described here by means of a simple bond model with a single-parameter yield surface. The initial topology of the surface erosion tends to mimic the profile of fluid velocity directly above the soil surface. We find that both the rate of erosion and the magnitude of eroded mass depend directly on the micromechanical strength of the single solid bonds.

}, keywords = {Cohesion, DEM, LBM, Surface erosion}, url = {https://hal.archives-ouvertes.fr/hal-01269324}, author = {Cuellar, Pablo and Pierre Philippe and St{\'e}phane Bonelli and Benahmed, Nadia and Brunier-Coulin, Florian and Jeff Ngoma and Jean-Yves Delenne and Farhang Radja{\"\i}}, editor = {Onate, E and Bischoff, M and Owen, DRJ} } @proceedings {351, title = {Numerical simulation of granular media composed with irregular polyhedral particles: effect of particles{\textquoteright} angularity}, journal = {2nd International Conference on Particle-Based Methods - Fundamentals and Applications (Particles)}, volume = {PARTICLE-BASED METHODS II: FUNDAMENTALS AND APPLICATIONS}, year = {2015}, month = {Feb-02-2015}, pages = {222-228}, address = {OCT 26-28 2011 Barcelona, SPAIN}, abstract = {

We use contact dynamic simulations to perform a systematic investigation of the effects of particles shape angularity on mechanicals response in sheared granular ma-terials. The particles are irregular polyhedra with varying numbers of face from spheres to \"double pyramid\" shape with a constant aspect ratio. We study the quasi-static behav-ior, structural and force anisotropies of several packings subjected to triaxial compression. An interesting finding is that the shear strength first increases with angularity up to a maximum value and then saturates as the particles become more angular. Analyzing the anisotropies induced by the angular distributions of contacts and forces orientations, we show that the saturation of the shear strength at higher angularities is a consequence of fall-off of the texture anisotropies compensated by an increase of the tangential force anisotropy. This is attributed to the fact that at higher angularity, particles are bet-ter connected (or surrounded) leading to an increase of friction mobilization in order to achieve the deformation. Moreover, the most angular particles also have very few sides so that, this effect is enhanced by the increase of the proportion of face-side and side-side contacts with angularity.

}, keywords = {angularity, force transmission, Granular Materials, particle shape, texture}, url = {https://hal.archives-ouvertes.fr/hal-01112373}, author = {Emilien Az{\'e}ma and Farhang Radja{\"\i} and Dubois, Fr{\'e}d{\'e}ric}, editor = {Onate, E and Owen, DRJ} } @proceedings {359, title = {Transient regime to fluidized chimney within a granular bed by means of a 2D DEM/LBM modeling}, journal = {IV International Conference on Particle-based Methods (PARTICLES 2015)}, volume = {PARTICLE-BASED METHODS IV-FUNDAMENTALS AND APPLICATIONS}, year = {2015}, month = {sept-30-2015}, pages = {558-566}, publisher = {International Center for Numerical Methods in Engineering (CIMNE)}, address = {SEP 28-30 2015 Barcelona, SPAIN}, abstract = {

Beyond a given threshold, an upward fluid flow at constant flowrate, injected through a small size section, is able to generate a fluidization along a vertical chimney over the entire height of a granular assembly. Fluidization is first initiated in the immediate vicinity of the injection hole and then the fluidized zone grows gradually until reaching the upper surface of the granular packing. In this work, we present numerical results on the kinetics of chimney fluidization in an immersed granular bed produced with two-dimensional simulations coupling the Discrete Element and Lattice Boltzmann Methods (DEM-LBM). A parametric study is carried out with 11 different sets of physical parameters and analyzed based on spatio-temporal diagrams. Then a dimensional analysis allows finding general scaling laws for both threshold and growth rate of the fluidized zone by use of two dimensionless numbers, namely Reynolds and Archimedes numbers, while quite simple empirical relationships can also be proposed.

}, keywords = {DEM, Fluidization, Granular Materials, LBM}, url = {https://hal.archives-ouvertes.fr/hal-01269325}, author = {Jeff Ngoma and Pierre Philippe and St{\'e}phane Bonelli and Cuellar, Pablo and Jean-Yves Delenne and Farhang Radja{\"\i}}, editor = {Onate, E and Bischoff, M and Owen, DRJ} } @article {40, title = {Controlling local packing and growth in calcium-silicate-hydrate gels}, journal = {Soft Matter}, volume = {10}, year = {2014}, month = {Oct-2014}, pages = {1121-1133}, abstract = {

We investigate the development of gels under out-of-equilibrium conditions, such as calcium\–silicate\–hydrate (C\–S\–H) gels that form during cement hydration and are the major factor responsible for cement mechanical strength. We propose a new model and numerical approach to follow the gel formation upon precipitation and aggregation of nano-scale colloidal hydrates, whose effective interactions are consistent with forces measured in experiments at fixed lime concentrations. We use Grand Canonical Monte Carlo to mimic precipitation events during Molecular Dynamics simulations, with their rate corresponding to the hydrate production rate set by the chemical environment. Our results display hydrate precipitation curves that indeed reproduce the acceleration and deceleration regime typically observed in experiments and we are able to correctly capture the effect of lime concentration on the hydration kinetics and the gel morphology. Our analysis of the evolution of the gel morphology indicates that the acceleration is related to the formation of an optimal local crystalline packing that allows for large, elongated aggregates to grow and that is controlled by the underlying thermodynamics. The defects produced during precipitation favor branching and gelation that end up controlling the deceleration. The effects on the mechanical properties of C\–S\–H gels are also discussed.

Graphical abstract: Controlling local packing and growth in calcium{\textendash}silicate{\textendash}hydrate gels
}, doi = {10.1039/C3SM52232F}, author = {Katerina Ioannidou and Roland Jean-Marc Pellenq and Emanuela Del Gado} } @proceedings {346, title = {Geomechanics from Micro to MacroInteraction between two localized fluidization cavities in granular media : Experiments and numerical simulation}, journal = {3rd International Symposium on Geomechanics from Micro to Macro}, volume = {Geomechanics from Micro to Macro}, year = {2014}, month = {Sep-2014}, pages = {1571 - 1576}, publisher = {CRC Press}, address = {SEP 01-03-2014 Univ Cambridge, Cambridge, ENGLAND}, abstract = {

In this work, we present experimental and numerical results on the interaction between two localized fluidization cavities in an immersed granular packing. According to the gap between the two locally injected upward fluid flows, each fluidized cavity will evolve independently of the another, or conversely, the two cavities can interact with each other: they merge and eventually behave like a single cavity. Combined optical techniques are used for visualization of particle motion inside the granular media (Refractive Index-Matching between liquid and beads and Planar Laser-Induced Fluorescence), the experimental results are compared to a two-dimensional simulation based on coupled Discrete Element and Lattice Boltzmann Methods (DEM-LBM).

}, isbn = {978-1-138-02707-7}, doi = {10.1201/b17395-286}, author = {Jeff Ngoma and Pierre Philippe and St{\'e}phane Bonelli and Jean-Yves Delenne and Farhang Radja{\"\i}}, editor = {Kenichi Soga and Krishna Kumar and Giovanna Biscontin and Kuo, Matthew} } @proceedings {344, title = {Lattice Boltzmann modeling of liquid clusters in granular media}, journal = {3rd International Symposium on Geomechanics from Micro to Macro}, volume = {Geomechanics from Micro to Macro}, year = {2014}, month = {Dec-03-2014}, pages = {461 - 466}, publisher = {CRC Press}, address = {SEP 01-03-2014 Univ Cambridge, Cambridge, ENGLAND}, abstract = {

We use capillary condensation simulated by a multiphase Lattice Boltzmann model as a means to generate homogeneous distributions of liquid clusters in 2D granular media. Liquid droplets condense from the vapor phase between and on the grains, and they transform into capillary bonds and liquid clusters as thermodynamic equilibrium is approached. As the amount of condensed liquid is increased, liquid clusters of increasing connectivity are formed and the distribution of liquid undergoes topological transitions until the whole pore space is filled by the liquid. We investigate the cluster statistics and local grain environments. From extensive simulations, we also obtain the mean Laplace pressure as a function of the amount of liquid, which is found to be quite similar to the well-known experimental retention curve in soil mechanics.

}, isbn = {978-1-138-02707-7}, doi = {10.1201/b1739510.1201/b17395-83}, author = {Jean-Yves Delenne and Vincent Richefeu and Farhang Radja{\"\i}}, editor = {Kenichi Soga and Krishna Kumar and Giovanna Biscontin and Kuo, Matthew} } @proceedings {251, title = {Mesoscale simulation of clay aggregate formation and mechanical properties}, journal = {3rd International Symposium on Geomechanics from Micro to Macro}, volume = {Geomechanics from Micro to Macro: Granular Matter}, year = {2014}, month = {Sep-2014}, pages = {539-544}, address = {SEP 01-03 2014 Univ Cambridge, Cambridge, ENGLAND}, abstract = {

This paper proposes a novel methodology for understanding the meso-scale aggregation of clay platelets in water. We use Molecular Dynamics simulations using the CLAYFF force fields to represent the interactions between two layers of Wyoming montmorillonite (Na-smectite) in bulk water. The analyses are used to establish the potential of mean force at different spacings between the layers for edge-to-edge and face-to-face interactions. This is accomplished by finding the change in free energy as a function of the separation distance between the platelets using thermodynamic perturbation theory with a simple overlap sampling method. These nanoscale results are then used to calibrate the Gay\–Berne (GB) potential that represents each platelet as a single-site ellipsoidal body. A coarse-graining upscaling approach then uses the GB potentials and molecular dynamics to represent the meso-scale aggregation of clay platelets (at submicron length scale). Results from meso-scale simulations obtain the equilibrium/jamming configurations for mono-disperse clay platelets. The results show aggregation for a range of clay platelets dimensions and pressures with mean stack size ranging from 3 to 8 platelets. The particle assemblies become more ordered and exhibit more pronounced elastic anisotropy at higher confining pressures. The results are in good agreement with previously measured nano-indentation moduli over a wide range of clay packing densities.

}, issn = {1434-5021}, doi = {10.1007/s10035-016-0655-8}, author = {Ebrahimi, Davoud and Roland Jean-Marc Pellenq and Andrew J. Whittle}, editor = {Kenichi Soga and Krishna Kumar and Giovanna Biscontin} } @proceedings {342, title = {Modelling soft-particle materials}, journal = {3rd International Symposium on Geomechanics from Micro to Macro}, volume = {Geomechanics from Micro to Macro}, year = {2014}, month = {Aug-26-2014}, pages = {43-48}, publisher = {CRC Press}, address = {SEP 01-03-2014 Univ Cambridge, Cambridge, ENGLAND}, abstract = {

Soft-particle materials include colloidal pastes, vesicles, many powders, microgels and suspensions. They share the common feature of being composed of particles that can undergo large deformations without rupture. For the simulation of such materials, we present a modelling approach based on an implicit formulation of the Material Point Method (MPM) interfaced with the Contact Dynamics (CD) method for the treatment of frictional contacts between particles. Each particle is discretized as a collection of material points. The information carried by the material points is projected onto a background mesh, where equations of motion are solved. The mesh solution is then used to update the material points. The implicit formulation of MPM allows for unconditional numerical stability and efficient coupling with implicit treatment of unilateral contacts and friction between the particles by the CD method. We use this model to analyse the compaction process of 2D soft-particle packings. The packing can reach high solid fractions by particle shape change and still flow plastically. The compaction is a nonlinear process in which new contacts are formed between particles and the contact areas increase. We find that the evolution of the packing fraction is a slow logarithmic function of the driving stress as a consequence of increasing contact area. We also evidence the effect of friction, which favours strong stress chains and thus the elongation of particles, leading to a larger packing fraction at a given level of compressive stress as compared to a frictionless particle packing.

}, url = {http://prodinra.inra.fr/record/370208}, author = {Saeid Nezamabadi and Farhang Radja{\"\i} and Julien Averseng}, editor = {Kenichi Soga and Krishna Kumar and Giovanna Biscontin} } @proceedings {345, title = {Shear flow of dense granular suspensions by computer simulations}, journal = {3rd International Symposium on Geomechanics from Micro to Macro}, volume = {Geomechanics from Micro to Macro}, year = {2014}, month = {Apr-2014}, pages = {467-472}, publisher = {CRC Press}, address = {SEP 01-03-2014 Univ Cambridge, Cambridge, ENGLAND}, abstract = {

We analyze the shear flow of dense granular materials composed of circular particles immersed in a viscous fluid by means of Molecular Dynamics simulations interfaced with the Lattice Boltzmann Method. A homogeneous flow of the suspension is obtained through periodic boundary conditions and by directly applying a confining pressure on the granular phase and shearing the fluid phase. The stead-state rheology can be described in terms of effective friction coefficient and packing fraction of the suspension as a function of the ratio of viscous shear stress to confining pressure (frictional description), on one hand, and in terms of normal and shear viscosities of the suspension as a function of the packing fraction (viscous description), on the other hand. We show that the simulation data are consistent with both descriptions and in close agreement with the corresponding scaling laws observed in recent experiments.

}, url = {http://prodinra.inra.fr/record/369542}, author = {L. Amarsid and Patrick Mutabaruka and Jean-Yves Delenne}, editor = {Kenichi Soga and Krishna Kumar and Giovanna Biscontin} } @article {261, title = {A soft matter in construction {\textendash} Statistical physics approach to formation and mechanics of C{\textendash}S{\textendash}H gels in cement}, journal = {The European Physical Journal Special Topics}, volume = {223}, year = {2014}, month = {Oct-2014}, pages = {2285 - 2295}, abstract = {

Calcium-silicate hydrate (C-S-H) is the main binding agent in cement and concrete. It forms at the beginning of cement hydration, it progressively densifies as cement hardens and is ultimately responsible of concrete performances. This hydration product is a cohesive nano-scale gel, whose structure and mechanics are still poorly understood, in spite of its practical importance. Here we review some of the open questions for this fascinating material and a statistical physics approach recently developed, which allows us to investigate the gel formation under the out-of-equilibrium conditions typical of cement hydration and the role of the nano-scale structure in C-S-H mechanics upon hardening. Our approach unveils how some distinctive features of the kinetics of cement hydration can be related to changes in the morphology of the gels and elucidates the role of nano-scale mechanical heterogeneities in the hardened C-S-H.

}, issn = {1951-6355}, doi = {10.1140/epjst/e2014-02264-1}, author = {Emanuela Del Gado and Katerina Ioannidou and Enrico Masoero and Alain Baronnet and Roland Jean-Marc Pellenq and Franz-Josef Ulm and Sidney Yip} } @article {82, title = {Surfactant Behavior of Ionic Liquids Involving a Drug: From Molecular Interactions to Self-Assembly}, journal = {Langmuir}, volume = {30}, year = {2014}, month = {Feb-2014}, pages = {1229-1238}, type = {Article}, abstract = {
Abstract Image

Aggregates formed in an aqueous medium by three ionic liquids CnMImIbu made up of 1-alkyl-3-methyl-imidazolium cation (n = 4, 6, 8) and ibuprofenate anion are investigated. Dynamic light scattering (DLS), cryogenic transmission electron microscopy (cryo-TEM), 1H nuclear magnetic resonance measurements, and atom-scale molecular dynamics simulations are used to shed light on the main interactions governing the formation of the aggregates and their composition. At high concentration, mixed micelles are formed with a composition that depends on the imidazolium alkyl chain length. For the shortest alkyl chain, micelles are mainly composed of ibuprofenate anions with some imidazolium cations intercalated between the anions. Upon increasing the alkyl chain length, the composition of the aggregates gets enriched in imidazolium cations and aggregates of stoichiometric composition are obtained. Attractive interactions between these aggregates led to the formation of larger aggregates. As suggested by molecular simulations, these larger aggregates might constitute the early stage of phase separation. Transitions from micelles to vesicles or ribbons are observed due to dilution effects and changes in the chemical composition of the aggregates. We also show that aggregation can be probed using simple microscopic quantities such as radial distribution functions and average solvation numbers.

}, issn = {0743-7463}, doi = {10.1021/la404166y}, author = {Tourne-Peteilh, Corine and Benoit A. Coasne and In, Martin and Brevet, David and Devoisselle, Jean-Marie and Andre Vioux and Lydie Viau} } @proceedings {341, title = {Granular plastic flow and fabric-based internal variables}, journal = {3rd International Symposium on Geomechanics from Micro to Macro}, volume = {Geomechanics from Micro to Macro}, year = {2013}, month = {May-2013}, pages = {3 - 19}, publisher = {CRC Press}, address = {SEP 01-03-2014 Univ Cambridge, Cambridge, ENGLAND}, abstract = {

A microscopic approach to the quasi-static flow of granular materials requires
fabric parameters pertaining to the contact network. We show that the plastic behavior of
granular materials is correctly predicted with the approximation of perfectly rigid particles
interacting via dissipative contacts as simulated by means of the contact dynamics method.
We investigate the correlations between macroscopic variables (internal friction angle and ...

}, isbn = {978-1-138-02707-7}, doi = {10.1201/b1739510.1201/b17395-3}, url = {http://www.crcnetbase.com/doi/book/10.1201/b17395http://www.crcnetbase.com/doi/abs/10.1201/b17395-3}, author = {Farhang Radja{\"\i} and St{\'e}phane Roux}, editor = {Kenichi Soga and Krishna Kumar and Giovanna Biscontin and Kuo, Matthew} } @proceedings {370, title = {GRANULAR SLUMPING IN A FLUID : FOCUS ON RUNOUT DISTANCES}, journal = {3rd International Conference on Particle-based Methods}, volume = {PARTICLE-BASED METHODS III: FUNDAMENTALS AND APPLICATIONS}, year = {2013}, month = {Sept-2013}, pages = {115-123}, address = {SEP 18-20 2013 Stuttgart, GERMANY}, author = {Vincent Topin and Yann Monerie and Perales, F.}, editor = {Bischoff, M and Ramm, E and Onate, E} } @proceedings {350, title = {Effect of Particle Shape non-Convexity on the Rheology of Granular Media : 3D Contact Dynamics Simulations}, journal = {2nd International Conference on Particle-Based Methods - Fundamentals and Applications (Particles)}, volume = {PARTICLE-BASED METHODS II: FUNDAMENTALS AND APPLICATIONS}, year = {2012}, month = {Apr-10-2012}, pages = {427-434}, address = {OCT 26-28 2011 Barcelona, SPAIN}, abstract = {

We analyze the effect of particle shape non-convexity on the quasi-static behavior of granular materials by means of contact dynamics simulations. The particles are regular aggregates of four overlapping spheres described by a nonconvexity parameter depending on the relative positions of the particles. Several packings are first submitted to isotropic compression without friction. We find that, as in 2D, the solid fraction of isotropic packings increases with non-convexity up to a maximum value and then declines to be nearly equal to that of a packing composed of only spheres. It is also remarkable that the coordination number increases quickly and saturates so that the packings composed of grains with a high level of nonconvexity are looser but more strongly connected. Then, the quasi-static behavior, structural and force anisotropies are analyzed by subjecting each packing to a triaxial compression. We find that the shear strength increases with non-convexity. We show that this increase results from the presence of multiple contacts between trimers leading to enhanced frictional interlocking.

}, keywords = {force transmission, Granular Materials, non-convexity, particle shape, texture}, url = {https://hal.archives-ouvertes.fr/hal-00686453}, author = {Baptiste Saint-Cyr and Emilien Az{\'e}ma and Jean-Yves Delenne and Farhang Radja{\"\i} and Philippe Sornay}, editor = {Onate, E and Owen, DRJ} } @proceedings {349, title = {Creep behaviour of confined layers of polyhedral grains}, journal = {2nd International Conference on Particle-Based Methods - Fundamentals and Applications (Particles)}, volume = {PARTICLE-BASED METHODS II: FUNDAMENTALS AND APPLICATIONS }, year = {2011}, month = {Oct-2011}, pages = {574-583}, address = {OCT 26-28 2011 Barcelona, SPAIN}, abstract = {

By means of contact dynamics simulations, we investigate the creep deformation of a thin granular layer composed of irregular polyhedral particles under the action of a constant vertical overload applied on a horizontal wall on top of the layer. We show that the total deformation induced by the overload increases with the ratio between the vertical and confining horizontal stresses and the aspect ratio of the sample. The effect of the aspect ratio is a consequence of the mobilized wall-grain friction forces at the top and bottom boundaries, that lead to enhanced strength by stabilizing strong force chains at the center of the sample. We also evidence the influence of loading history due to strain-induced fabric change or inertial effects resulting from the instant application of the overload. The topology of the contact network evolves in close correlation with creep. In particular, the face/face contacts between polyhedral particles concentrate largest force chains and their number is an increasing function of creep. A crucial feature of a confined granular system is the statistical variability of the mechanical response that we analyzed for creep deformations by performing a large number of simulations for independent initial configurations. Our data indicate that the distribution of fluctuations with respect to the mean creep falls off exponentially.

}, url = {https://hal.archives-ouvertes.fr/hal-00761094}, author = {Quezada, Juan Carlos and Farhang Radja{\"\i} and Breul, Pierre and Saussine, Gilles}, editor = {Onate, E and Owen, DRJ} } @proceedings {352, title = {Modeling Porous Granular Aggregates}, journal = {9th International Workshop on Buifurcation and Degradation in Geomaterials (IWBDG 2011)}, volume = {Springer Series in Geomechanics and Geoengineering - ADVANCES IN BIFURCATION AND DEGRADATION IN GEOMATERIALS}, year = {2011}, month = {May-28-2011}, pages = {249 - 254}, publisher = {Springer Netherlands}, address = {MAY 23-26 2011 Porquerolles, FRANCE}, abstract = {

We rely on 3D simulations based on the Lattice Element Method (LEM) to analyze the failure of porous granular aggregates under tensile loading. We investigate crack growth by considering the number of broken bonds in the particle phase as a function of the matrix volume fraction and particle-matrix adhesion. Three regimes are evidenced, corresponding to no particle damage, particle abrasion and particle fragmentation, respectively. We also show that the probability density of strong stresses falls off exponentially at high particle volume fractions where a percolating network of jammed particles occurs. Decreasing the matrix volume fraction leads to increasingly broader stress distribution and hence a higher stress concentration. Our findings are in agreement with 2D results previously reported in the literature.

}, isbn = {978-94-007-1420-5}, issn = {1866-8755}, doi = {10.1007/978-94-007-1421-2_32}, author = {Rafik Aff{\`e}s and Vincent Topin and Jean-Yves Delenne and Yann Monerie}, editor = {St{\'e}phane Bonelli and Dascalu, Cristian and Fran{\c c}ois Nicot} }