Understanding the deformation mechanism and mechanical characteristics of cementitious mineral analogues from first principles and reactive force field molecular dynamics

Hybrid life cycle assessment of greenhouse gas emissions from cement, concrete and geopolymer concrete in Australia

(2017) Soo Huey Teh et al.   JOURNAL OF CLEANER PRODUCTION

Aluminum-induced dreierketten chain cross-links increase the mechanical properties of nanocrystalline calcium aluminosilicate hydrate

(2017) Guoqing Geng et al.   Scientific Reports

Property investigation of individual phases in cementitious composites containing silica fume and fly ash

(2015) Chuanlin Hu et al.   CEMENT & CONCRETE COMPOSITES

Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations

(2015) M. Bauchy et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Reactive Molecular Simulation on Water Confined in the Nanopores of the Calcium Silicate Hydrate Gel: Structure, Reactivity, and Mechanical Properties

(2015) Dongshuai Hou et al.   Journal of Physical Chemistry C

Molecular simulation of “hydrolytic weakening”: A case study on silica

(2014) Dongshuai Hou et al.   ACTA MATERIALIA

Calcium silicate hydrate from dry to saturated state: Structure, dynamics and mechanical properties

(2014) Dongshuai Hou et al.   ACTA MATERIALIA

Infrared spectra of jennite and tobermorite from first-principles

(2014) Alexandre Vidmer et al.   CEMENT AND CONCRETE RESEARCH

Molecular Simulation of Calcium Silicate Composites: Structure, Dynamics, and Mechanical Properties

(2014) Dongshuai Hou et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Mechanical properties of calcium silicate hydrate (C–S–H) at nano-scale: A molecular dynamics study

(2014) Dongshuai Hou et al.   MATERIALS CHEMISTRY AND PHYSICS

Combinatorial molecular optimization of cement hydrates

(2014) M.J. Abdolhosseini Qomi et al.   Nature Communications

Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals

(2013) C.C. Dharmawardhana et al.   CEMENT AND CONCRETE RESEARCH

Shear deformations in calcium silicate hydrates

(2013) Hegoi Manzano et al.   Soft Matter

Simulation of Forces between Humid Amorphous Silica Surfaces: A Comparison of Empirical Atomistic Force Fields

(2012) Sabine Leroch et al.   Journal of Physical Chemistry C

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

(2012) Hegoi Manzano et al.   LANGMUIR

Thermodynamics of Water Confined in Porous Calcium-Silicate-Hydrates

(2012) P. A. Bonnaud et al.   LANGMUIR

Dislocation and twin substructure evolution during strain hardening of an Fe–22wt.% Mn–0.6wt.% C TWIP steel observed by electron channeling contrast imaging

(2011) I. Gutierrez-Urrutia et al.   ACTA MATERIALIA

Experimental determination of bulk modulus of 14Å tobermorite using high pressure synchrotron X-ray diffraction

(2011) Jae Eun Oh et al.   CEMENT AND CONCRETE RESEARCH

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties

(2011) Hegoi Manzano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principles

(2010) Daniel Tunega et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomistic Simulation of Creep in a Nanocrystal

(2010) Timothy T. Lau et al.   PHYSICAL REVIEW LETTERS

Elastic properties of the main species present in Portland cement pastes

(2009) H. Manzano et al.   ACTA MATERIALIA

First-Principles Study of Elastic Constants and Interlayer Interactions of Complex Hydrated Oxides: Case Study of Tobermorite and Jennite

(2009) Rouzbeh Shahsavari et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

A realistic molecular model of cement hydrates

(2009) R. J.-M. Pellenq et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydrogen bond connectivity in jennite from ab initio simulations

(2008) Sergey V. Churakov   CEMENT AND CONCRETE RESEARCH

The calcium silicate hydrates

(2007) I.G. Richardson   CEMENT AND CONCRETE RESEARCH