title: Interaction grand potential between calcium-silicate-hydrate nanoparticles at the molecular level.
abstract: Calcium-silicate-hydrate (or C-S-H), an inosilicate, is the major binding phase in cement pastes and concretes and a porous hydrated material made up of a percolated and dense network of crystalline nanoparticles of a mean apparent spherical diameter of ∼5 nm that are each stacks of multiple C-S-H layers. Interaction forces between these nanoparticles are at the origin of C-S-H chemical, physical, and mechanical properties at the meso- and macroscales. These particle interactions and the resulting properties may be affected significantly by nanoparticle density and environmental conditions such as the temperature, relative humidity, or concentration of chemical species in the bulk solution. In this study, we combined grand canonical Monte Carlo simulations and an extension of the mean force integration method to derive the pair potentials. This approach enables realistic simulation of the physical environment surrounding the C-S-H particles. We thus constructed the pair potentials for C-S-H nanoparticles of defined chemical stoichiometry at 10% relative humidity (RH), varying the relative crystallographic orientations at a constant particle density of ρpart ∼ 2.21 mmol L(-1). We found that cohesion between nanoparticles is affected strongly by both the aspect ratio and the crystallographic misorientation of interacting particles. This method and the findings underscore the importance of accounting for relative dimensions and orientation among C-S-H nanoparticles in descriptions of physical and simulated multiparticle aggregates or mesoscale systems.
authors: Miyamoto Laboratory, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan. patrick@aki.niche.tohoku.ac.jp.
authors: Patrick A
authors: PA
authors: Bonnaud
authors: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303, CNRS - Univ. Bourgogne Franche-Comté, F-21078, Dijon, France.
authors: Christophe
authors: C
authors: Labbez
authors: Miyamoto Laboratory, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan. patrick@aki.niche.tohoku.ac.jp.
authors: Ryuji
authors: R
authors: Miura
authors: Miyamoto Laboratory, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan. patrick@aki.niche.tohoku.ac.jp.
authors: Ai
authors: A
authors: Suzuki
authors: Miyamoto Laboratory, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan. patrick@aki.niche.tohoku.ac.jp.
authors: Naoto
authors: N
authors: Miyamoto
authors: Miyamoto Laboratory, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan. patrick@aki.niche.tohoku.ac.jp.
authors: Nozomu
authors: N
authors: Hatakeyama
authors: Miyamoto Laboratory, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan. patrick@aki.niche.tohoku.ac.jp.
authors: Akira
authors: A
authors: Miyamoto
authors: Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
authors: Krystyn J
authors: KJ
authors: Van Vliet