A molecular dynamics and microporomechanics study on the mechanical properties of major constituents of hydrated cement

Al‐Ostaz, Ahmed; Wu, Weidong; Cheng, Alexander H.‐D.; Song, Chung R.

doi:10.1016/j.compositesb.2010.06.005

Cited by 85 publications

(30 citation statements)

References 25 publications

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“…General purpose force fields like UFF and DREIDING have not been validated to reproduce the physical and chemical properties of specific compounds, and therefore have limited application in cementitious systems. [66,67]…”

Section: Difficult To Compare Which Potential Is the Best For Which Smentioning

confidence: 99%

“…However, comparison between water density fluctuations at the (0001) surface as calculated with the current and the partial atomic charge used in ClayFF force field [48,75] does not show any indication of such excessive restructuring. [106] The full parameters of the force field can be found in the supporting information of previous publications [66,67].…”

Section: Cement Force Field (Cff)mentioning

confidence: 99%

See 1 more Smart Citation

: A force field database for cementitious materials including validations, applications and opportunities

Mishra

Mohamed

Geissbühler

et al. 2017

Cement and Concrete Research

210

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International audienceThis paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C3S), portlandite (CH), tobermorites (model C-S-H). Computational techniques applied to these materials include classical molecular simulations, density functional theory and energy minimization. Such simulations hold promise to capture the nanoscale mechanisms operating in cementitious materials and guide in performance optimization. Many force fields have been developed, such as Born–Mayer–Huggins, InterfaceFF (IFF), ClayFF, CSH-FF, CementFF, GULP, ReaxFF, and UFF. The benefits and limitations of these approaches are discussed and a database is introduced, accessible via a web-link (http://cemff.epfl.ch). The database provides information on the different force fields, energy expressions, and model validations using systematic comparisons of computed data with benchmarks from experiment and from ab-initio calculations. The cemff database aims at helping researchers to evaluate and choose suitable potentials for specific systems. New force fields can be added to the database

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Section: Difficult To Compare Which Potential Is the Best For Which Smentioning

confidence: 99%

Section: Cement Force Field (Cff)mentioning

confidence: 99%

: A force field database for cementitious materials including validations, applications and opportunities

Mishra

Mohamed

Geissbühler

et al. 2017

Cement and Concrete Research

210

View full text Add to dashboard Cite

show abstract

“…Related studies used MD simulations and homogenization techniques to determine the elastic constants of calcium silicate hydrate (CSH) (Al-Ostaz et al 2010;Zhou et al 2015;Hajilar and Shafei 2015). The literature argues that CSH is one of the major phases of hydrated cement, and therefore the estimation of CSH provides the properties for hydrated cement paste.…”

Section: Introductionmentioning

confidence: 99%

Multiscale Estimation of Elastic Constants of Hydrated Cement

et al. 2019

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Hydrated cement produces the strength and stiffness of concrete, a widely utilized infrastructural material. Estimation of elastic constants of hydrated cement, a heterogeneous material consisting of numerous constituents, is a complex problem. This paper presents a comprehensive multiscale micromechanical estimation methodology. X-ray diffraction (XRD) investigations along with Rietveld refinements were done to estimate the constituents of hydrated cement. Molecular dynamics investigations were carried out for each individual constituent to determine individual elastic constants. Micro computed tomography (microCT) investigations determined the porosity of the sample at different cross sections and also estimated the pore-size distributions. The Mori-Tanaka homogenization principle was used on the constituent elastic constants to estimate the final elastic constants of the hydrated cement, which were compared with values obtained from experimental investigations in the literature. The methodology demonstrated that consideration of tobermorite (all three phases) and jennite along with the estimated macroporosity can predict the overall stiffness of the cement paste with an error of about 8%.

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“…In view of the literature and the focus of this study on the transition of mechanical properties from nanoscale to microscale, HD C-S-H and LD C-S-H were considered to contain 24% and 37% porosity Table 5. The modelling results of C 3 S; reported value E = 135 GPa (Velez et al, 2001) 1 Nano-micro modelling of mechanical properties of cement paste based on molecular dynamics Zhou, Huang and Jin respectively, according to the research of Al-Ostaz et al (2010) in which the mechanical properties of major constituents of hydrated cement paste were investigated with MD simulations. The mechanical parameters before and after high-temperature annealing simulations are shown in Table 2.…”

Section: Influence Of Porosity On Mechanical Propertiesmentioning

confidence: 99%

Nano–micro modelling of mechanical properties of cement paste based on molecular dynamics

Zhou

Huang

Jin

2016

Advances in Cement Research

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The elastic properties and tensile strength of cement paste were investigated from a theoretical viewpoint. By means of molecular dynamics (MD) simulations, the Mori-Tanaka homogenisation method and Griffith fracture theory, a comprehensive methodology was developed to explore the mechanical properties of cement paste from nanoscale to microscale. A series of nanostructures representing the main constituents of cement paste was constructed and analysed in the light of MD simulations, in which microporomechanics analysis was conducted to consider the influence of gel porosity. The outcomes were then upscaled for the elastic constants of cement paste using the MoriTanaka homogenisation method. Finally, the tensile strength of cement paste was obtained according to Griffith fracture theory. The calculation results were in good agreement with the experimental data, which shows that the multiscale coupling method based on MD is capable of capturing the mechanical properties of cement paste from the atomic scale, thus providing a new perspective on the multiscale study of cement-based materials.

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A molecular dynamics and microporomechanics study on the mechanical properties of major constituents of hydrated cement

Cited by 85 publications

References 25 publications

: A force field database for cementitious materials including validations, applications and opportunities

: A force field database for cementitious materials including validations, applications and opportunities

Multiscale Estimation of Elastic Constants of Hydrated Cement

Nano–micro modelling of mechanical properties of cement paste based on molecular dynamics

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