Micromechanical Modeling for Material Design of Durable Infrastructural Materials: The Influence of Aggregate and Matrix Modification on Elastic Behavior of Mortars

This paper reports the fundamental difference in microstress distributions in traditional hardened cement paste with quartz inclusions and a cement paste with lightweight aggregate (LWA) inclusions using microstructurebased numerical simulation involving finite element method with periodic boundary conditions. Variation of relative stress distributions under varying component material properties and varying microstructural features in both the systems is elucidated for a comprehensive understanding. The presented microstructure-based numerical technique accurately captures the stress concentrations inside microheterogeneous systems, which is otherwise not detectible using analytical homogenization schemes. Numerical simulations reveal that strengthening and stiffening of matrix and interfacial transition zone (ITZ) with silica fume incorporation as cement replacement in LWA incorporated cementitious systems has a detrimental effect in terms of overall strength of the material, contrary to traditional quartz-based cement mortar system. Proper selection of stiffness and strength of LWA inclusions is critical towards performance of such materials. This paper links the microstructure with mechanical behavior of two different microheterogeneous materials and provides valuable input towards material design of such non-traditional cementitious systems with different inclusions

Effective Constitutive Response of Sustainable Next Generation Infrastructure Materials through High-Fidelity Experiments and Numerical Simulation

Design of novel infrastructure materials requires a proper understanding of the influence of microstructure on the desired performance. The priority is to seek new and innovative ways to develop sustainable infrastructure materials using natural resources and industrial solid wastes in a manner that is ecologically sustainable and yet economically viable. Structural materials are invariably designed based on mechanical performance. Accurate prediction of effective constitutive behavior of highly heterogeneous novel structural materials with multiple microstructural phases is a challenging task. This necessitates reliable classification and characterization of constituent phases in terms of their volume fractions, size distributions and intrinsic elastic properties, coupled with numerical homogenization technique. This paper explores a microstructure-guided numerical framework that derives inputs from nanoindentation and synchrotron x-ray tomography towards the prediction of effective constitutive response of novel sustainable structural materials so as to enable microstructure-guided design

Ultra high Performance Concrete - Materials Formulations and Serviceability based Design

[EN] ABSTRACT Materials and mechanical design procedures for ultra-high performance cement composites (UHPC) members based on analytical models are addressed. A procedure for the design of blended components of UHPC is proposed using quaternary cementitious materials. The blending procedures are used using a packing and rheology optimization approach to blend high performance mixtures using non-proprietary formulations. Closed-form solutions of moment-curvature responses of UHPC are derived based on elastic-plastic compressive model and trilinear strain hardening tension stress strain responses. Tension stiffening behavior of UHPC due to fiber toughening and distributed cracking is then incorporated in the cross-sectional analysis. Load-deflection responses for beam members are obtained using moment-area, and direct integration approach. The proposed models provide insights in the design of SHCC to utilize the hardening properties after cracking. Using proper parameters, generalized materials model developed are applicable to both SHCC and strain softening cement composites such as steel fiber reinforced concrete (SFRC), textile reinforced concrete (TRC) and ultra-high performance concrete (UHPC)Yao, Y.; Arora, A.; Neithalath, N.; Mobasher, B. (2018). Ultra high Performance Concrete - Materials Formulations and Serviceability based Design. En HAC 2018. V Congreso Iberoamericano de hormigón autocompactable y hormigones especiales. Editorial Universitat Politècnica de València. 1-13. https://doi.org/10.4995/HAC2018.2018.8263OCS11

Experimental and Numerical Investigation of the Fracture Behavior of Particle Reinforced Alkali Activated Slag Mortars

This paper presents fracture response of alkali-activated slag (AAS) mortars with up to 30% (by volume) of slag being replaced by waste iron powder which contains a significant fraction of elongated particles. The elongated iron particles act as micro-reinforcement and improve the crack resistance of AAS mortars by increasing the area of fracture process zone (FPZ). Increased area of FPZ signifies increased energy-dissipation which is reflected in the form of significant increase in the crack growth resistance as determined from R-curves. Fracture response of notched AAS mortar beams under three-point bending is simulated using extended finite element method (XFEM) to develop a tool for direct determination of fracture characteristics such as crack extension and fracture toughness in particulate-reinforced AAS mortars. Fracture response simulated using the XFEM based framework correlates well with experimental observations. The comprehensive fracture studies reported here provide an economical and sustainable means towards improving the ductility of AAS systems which are generally more brittle than their conventional ordinary portland cement counterparts

On The Use Of Machine Learning And Data-Transformation Methods To Predict Hydration Kinetics And Strength Of Alkali-Activated Mine Tailings-Based Binders

The escalating production of mine tailings (MT), a byproduct of the mining industry, constitutes significant environmental and health hazards, thereby requiring a cost-effective and sustainable solution for its disposal or reuse. This study proposes the use of MT as the primary ingredient (≥70%mass) in binders for construction applications, thereby ensuring their efficient upcycling as well as drastic reduction of environmental impacts associated with the use of ordinary Portland cement (OPC). The early-age hydration kinetics and compressive strength of MT-based binders are evaluated with an emphasis on elucidating the influence of alkali activation parameters and the amount of slag or cement that are used as minor constituents. This study reveals correlations between cumulative heat release and compressive strengths at different ages; these correlations can be leveraged to estimate the compressive strength based on hydration kinetics. Furthermore, this study presents a random forest (RF) model—in conjunction with fast Fourier and direct cosine transformation techniques to overcome the limitations associated with limited volume and diversity of the database—to enable high-fidelity predictions of time-dependent hydration kinetics and compressive strength of MT-based binders in relation to mixture design. Overall, this study demonstrates a sustainable approach to upcycle mine tailings as the primary component in low-carbon construction binders; and presents both analytical and machine learning-based approaches for accurate a priori predictions of hydration kinetics and compressive strength of these binders

C-(N)-S-H and N-A-S-H gels: Compositions and solubility data at 25°C and 50°C

Abstract Calcium silicate hydrates containing sodium [C–(N)–S–H], and sodium aluminosilicate hydrates [N–A–S–H] are the dominant reaction products that are formed following reaction between a solid aluminosilicate precursor (eg, slags, fly ash, metakaolin) and an alkaline activation agent (eg NaOH) in the presence of water. To gain insights into the thermochemical properties of such compounds, C–(N)– S–H and N–A–S–H gels were synthesized with compositions: 0.8≤Ca/Si≤1.2 for the former, and 0.25≤Al/Si≤0.50 (atomic units) for the latter. The gels were characterized using thermogravimetric analysis (TGA), scanning electron microscopy with energydispersive X-ray microanalysis (SEM-EDS), and X-ray diffraction (XRD). The solubility products (KS0) of the gels were established at 25°C and 50°C. Selfconsistent solubility data of this nature are key inputs required for calculation of mass and volume balances in alkali-activated binders (AABs), and to determine the impacts of the precursor chemistry on the hydrated phase distributions; in which, C–(N)–S–H and N–A–S–H compounds dominate the hydrated phase assemblages. KEYWORDS calcium silicate hydrate, cements, geopolymers, solubility, thermodynamic

Microstructure-guided numerical simulations to predict the thermal performance of a hierarchical cement-based composite material

This paper presents a microstructure-guided numerical homogenization technique to predict the effective thermal conductivity of a hierarchical cement-based material containing phase change material (PCM)-impregnated lightweight aggregates (LWA). Porous inclusions such as LWAs embedded in a cementitious matrix are filled with multiple fluid phases including PCM to obtain desirable thermal properties for building and infrastructure applications. Simulations are carried out on realistic three-dimensional microstructures generated using pore structure information. An inverse analysis procedure is used to extract the intrinsic thermal properties of those microstructural components for which data is not available. The homogenized heat flux is predicted for an imposed temperature gradient from which the effective composite thermal conductivity is computed. The simulated effective composite thermal conductivities are found to correlate very well with experimental measurements for a family of LWA-PCM composites considered in the paper. Comparisons with commonly used analytical homogenization models show that the microstructure-guided simulation approach provides superior results for composites exhibiting large property contrast between phases. By linking the microstructure and thermal properties of hierarchical materials, an efficient framework is available for optimizing the material design to improve thermal efficiency of a wide variety of heterogeneous materials

Modeling Hydration Kinetics Of Sustainable Cementitious Binders Using An Advanced Nucleation And Growth Approach

Supplementary cementitious materials (SCMs) are utilized to partially substitute Portland cement (PC) in binders, reducing carbon-footprint and maintaining excellent performance. Nonetheless, predicting the hydration kinetics of [PC + SCM] binders is challenging for current analytical models due to the extensive diversity of chemical compositions and molecular structures present in both SCMs and PC. This study develops an advanced phase boundary nucleation and growth (pBNG) model to yield a priori predictions of hydration kinetics—i.e., time-resolved exothermic heat release profiles—of [PC + SCM] binders. The advanced pBNG model integrates artificial intelligence as an add-on, enabling it to accurately simulate hydration kinetics for [PC + SCM] binders. This study utilizes a database that includes calorimetry profiles of 710 [PC + SCM] binders, encompassing a diverse range of commonly used SCMs as well as both commercial and synthetic PCs. The results show that the advanced pBNG model predicts the heat evolution profiles of [PC + SCM] in a high-fidelity manner

First Principles-Based Design of Economical Ultra-High Performance Concrete

This paper presents a novel strategy to design the binder phase of ultra-high performance concrete (UHPC) from commonly available cement replacement (fly ash, slag, microsilica, metakaolin) and fine filler (limestone) materials. A packing algorithm is used to extract the number density, mean centroidal distance, and coordination number of the microstructure. Similarly, rheological studies on the pastes provide yield stress, plastic viscosity, and mini-slump spread. The selection criteria involves using the three microstructural and three rheological parameters individually or in combination to define packing and flow coefficients. The selection criteria is flexible enough to allow users modify the constraints depending on the application. The binder with the desired packing and rheological features is combined with aggregate sizes and amounts chosen from a compressible packing model based on maximum packing density. A fiber volume fraction of 1% is also used, along with accommodations for wall and loosening effects. The model is programmed in a userfriendly environment to enable engineers select aggregates from locally available materials. Compressive strengths greater than 150 MPa are obtained for the selected UHPC mixtures after 28 days of moist curing. The strength-normalized cost of such mixtures is only a fraction of that of proprietary UHPCs

Numerical Simulation Of Heat Transfer In Self-propagating High-temperature Synthesis (SHS)-based Calcination Of Limestone

Calcination of limestone, a high temperature (∼900 °C) process that emits 44 % of the mass of limestone as CO2, is a critical process in the production of many industrially important materials. To soften the CO2-related impacts of traditional calcination, and to enable ultrafast synthesis of lime, a novel approach based on self-propagating high-temperature synthesis (SHS) has been put forward. SHS uses exothermic heat released by the combustion of fuel intermixed with the reactants to advance the reaction, and hence requires the provision of lower external temperatures. This study introduces a microstructure-guided modeling approach to understand the effect of fuel types (lignin alone or an equal combination of lignin and biomass; fuel-to-limestone ratio of 1.5, by mass) and pellet sizes (12.7 mm or 25.4 mm diameter) on the heat transfer processes in limestone-fuel pellets undergoing SHS, and to elucidate the kinetics of this reaction. The modeling framework considers different zones in a temporal temperature profile of a pellet undergoing SHS. Heat released from the combustion of fuel is explained using a heat source function, which is further validated using experiments. The use of lignin alone as the fuel results in higher pellet temperatures and consequently, higher conversion rates, even though the reaction initiation is earlier for lignin-biomass fuel combination. The simulated temperature profiles are used along with a kinetic model to determine the time-dependent degrees of conversion. The modeling approach is found to be capable of describing the effects of fuel types and pellet sizes on the initiation, duration, progress, and extent of SHS-based calcination