Fracture toughness of sodium aluminosilicate hydrate (NASH) gels: Insights from molecular dynamics simulations

Density–Stiffness Scaling in Minerals upon Disordering: Irradiation vs. Vitrification

(2019) NM Anoop Krishnan et al.   ACTA MATERIALIA

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

(2019) Sumeru Nayak et al.   JOURNAL OF MATERIALS IN CIVIL ENGINEERING

Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations

(2019) Gideon A. Lyngdoh et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic Simulations of Geopolymer Models: The Impact of Disorder on Structure and Mechanics

(2018) Francesca Lolli et al.   ACS Applied Materials & Interfaces

Atomic-scale dynamics and mechanical response of geopolymer binder under nanoindentation

(2018) Mohammad Rafat Sadat et al.   COMPUTATIONAL MATERIALS SCIENCE

Modeling the Polymerization Process for Geopolymer Synthesis through Reactive Molecular Dynamics Simulations

(2018) Mo Zhang et al.   Journal of Physical Chemistry C

The molecular structure, dynamics and mechanical properties of sustainable geopolymer material at elevated temperature: a molecular dynamics study

(2018) Dongshuai Hou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores

(2018) Takahiro Ohkubo et al.   Scientific Reports

The effect of water molecules on the structure, dynamics, and mechanical properties of sodium aluminosilicate hydrate (NASH) gel: A molecular dynamics study

(2018) Yu Zhang et al.   CONSTRUCTION AND BUILDING MATERIALS

Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments

(2017) Xin Li et al.   JOURNAL OF CHEMICAL PHYSICS

Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization

(2017) N. M. Anoop Krishnan et al.   PHYSICAL REVIEW MATERIALS

Fracture toughness anomalies: Viewpoint of topological constraint theory

(2016) Mathieu Bauchy et al.   ACTA MATERIALIA

A molecular dynamics study of the role of molecular water on the structure and mechanics of amorphous geopolymer binders

(2016) Mohammad Rafat Sadat et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF

(2016) Sanjib C. Chowdhury et al.   JOURNAL OF MATERIALS SCIENCE

An atomistic characterization of the interplay between composition, structure and mechanical properties of amorphous geopolymer binders

(2016) Mohammad Rafat Sadat et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Compressive strength, Bending and Fracture Characteristics of High Calcium Fly Ash Geopolymer Mortar Containing Portland Cement Cured at Ambient Temperature

(2015) Tanakorn Phoo-ngernkham et al.   ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING

Effective properties of a fly ash geopolymer: Synergistic application of X-ray synchrotron tomography, nanoindentation, and homogenization models

(2015) Sumanta Das et al.   CEMENT AND CONCRETE RESEARCH

Advances in understanding alkali-activated materials

(2015) John L. Provis et al.   CEMENT AND CONCRETE RESEARCH

Capturing material toughness by molecular simulation: accounting for large yielding effects and limits

(2015) Laurent Brochard et al.   INTERNATIONAL JOURNAL OF FRACTURE

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

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

Intrinsic Nano-Ductility of Glasses: The Critical Role of Composition

(2015) Bu Wang et al.   Frontiers in Materials

Synthesis and Properties of a Novel Structural Binder Utilizing the Chemistry of Iron Carbonation

(2014) Sumanta Das et al.   ACS Applied Materials & Interfaces

Geopolymers and Related Alkali-Activated Materials

(2014) John L. Provis et al.   Annual Review of Materials Research

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential

(2014) M. Bauchy   JOURNAL OF CHEMICAL PHYSICS

Uniaxial tension study of calcium silicate hydrate (C–S–H): structure, dynamics and mechanical properties

(2014) Dongshuai Hou et al.   MATERIALS AND STRUCTURES

Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations

(2013) Ye Xiang et al.   JOURNAL OF CHEMICAL PHYSICS

In situ X-ray pair distribution function analysis of geopolymer gel nanostructure formation kinetics

(2013) Claire E. White et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nanostructural characterization of geopolymers by advanced beamline techniques

(2012) John L. Provis et al.   CEMENT & CONCRETE COMPOSITES

Structural, vibrational, and thermal properties of densified silicates: Insights from molecular dynamics

(2012) M. Bauchy   JOURNAL OF CHEMICAL PHYSICS

Effects of Water Content and Chemical Composition on Structural Properties of Alkaline Activated Metakaolin-Based Geopolymers

(2012) Maricela Lizcano et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Fracture behaviour of heat cured fly ash based geopolymer concrete

(2012) Prabir K. Sarker et al.   MATERIALS & DESIGN

Costs and carbon emissions for geopolymer pastes in comparison to ordinary portland cement

(2011) Benjamin C. McLellan et al.   JOURNAL OF CLEANER PRODUCTION

An environmental evaluation of geopolymer based concrete production: reviewing current research trends

(2011) G. Habert et al.   JOURNAL OF CLEANER PRODUCTION

Evolution of Local Structure in Geopolymer Gels: AnIn SituNeutron Pair Distribution Function Analysis

(2011) Claire E. White et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

The Effects of Temperature on the Local Structure of Metakaolin-Based Geopolymer Binder: A Neutron Pair Distribution Function Investigation

(2010) Claire E. White et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin

(2010) Claire E. White et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Grand Canonical Monte Carlo Simulation Study of Water Adsorption in Silicalite at 300 K

(2008) Joël Puibasset et al.   JOURNAL OF PHYSICAL CHEMISTRY B