Effect of Plasticizer Additives on the Mechanical Properties of Cement Composite – A Molecular Dynamics Analysis
Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular / nanoscale models is demonstrated.
Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1090550Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2133
 A. I. C. C01, "Standard Specification for Portland Cement," ASTM C150, April 15, 2012.
 C. E.-M. f. C. Construction, "Cementitious Materials for Concrete," ACI Education Bulletin E3-01, vol. Supersedes E3-83., 2001.
 E. Bonaccorsi, S. Merlino, and H. F. W. Taylor, "The crystal structure of jennite, Ca9Si6O18(OH)6•8H2O," Cement and Concrete Research, vol. 34, pp. 1481-1488, 2004.
 E. Bonaccorsi, S. Merlino, and A. R. Kampf, "The Crystal Structure of Tobermorite 14 A (Plombierite), a C-S-H Phase," Journal of the American Ceramic Society, vol. 88, pp. 505-512, 2005.
 M. J. Nic, J.; Kosata, B. "IUPAC Compendium of Chemical Terminology modulus of elasticity (Young's modulus), E"," 2006.
 G. S. University., "Bulk Elastic Properties". hyperphysics. Georgia State University.."
 M. J. Nic, J.; Kosata, B., IUPAC Compendium of Chemical Terminology " "shear modulus, G"," 2006.
 R. L. u. o. Wisconsin, "Poisson's ratio."
 B. J. Henz, K. K. Tamma, R. V. Mohan, and N. D. Ngo, "Process modeling of composites by resin transfer molding: Sensitivity analysis for non-isothermal considerations," International Journal of Numerical Methods for Heat & Fluid Flow, vol. 15, pp. 631-653, 2005.
 B. J. Alder and T. E. Wainwright, "Studies in Molecular Dynamics. I. General Method," The Journal of Chemical Physics, vol. 31, p. 459, 1959.
 H. Sun, "COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Applicationss Overview with Details on Alkane and Benzene Compounds," Molecular Simulations Inc., 9685 Scranton Road, San Diego, California, 1998.
 N. Yamaleev and R. Mohan, "Effect of the phase transition on intra-tow flow behavior and void formation in liquid composite molding," International journal of multiphase flow, vol. 32, pp. 1219-1233, 2006.
 W. Wu, A. Al-Ostaz, A. H. D. Cheng, and C. R. Song, "Computation of Elastic Properties of Portland Cement Using Molecular Dynamics," Journal of Nanomechanics and Micromechanics, vol. 1, pp. 84-90, 2011.
 A. Al-Ostaz, W. Wu, A. H. D. Cheng, and C. R. Song, "A molecular dynamics and microporomechanics study on the mechanical properties of major constituents of hydrated cement," Composites Part B: Engineering, vol. 41, pp. 543-549, 2010.
 A. A.-O. b. W. Wu, A. H.-D. Chengc, C. R. Song, "Properties of Portland Cement Major Constituents Using Molecular Dynamic Simulations," Journal of Cement and Concrete Research. October 2008,
 M. Parrinello and A. Rahman, "Polymorphic transitions in single crystals: A new molecular dynamics method," Journal of Applied Physics, vol. 52, pp. 7182-7190, 1981.