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

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

(2019) NM Anoop Krishnan et al.   ACTA MATERIALIA

Monte Carlo Molecular Modeling of Temperature and Pressure Effects on the Interactions between Crystalline Calcium Silicate Hydrate Layers

(2019) Tulio Honorio   LANGMUIR

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

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

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

The combined therapeutic effects of 131 iodine-labeled multifunctional copper sulfide-loaded microspheres in treating breast cancer

(2018) Qiufang Liu et al.   Acta Pharmaceutica Sinica B

Multi-phase modelling of electrochemical rehabilitation for ASR and chloride affected concrete composites

(2018) Li-xuan Mao et al.   COMPOSITE STRUCTURES

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

Ion exchange strengthening and thermal expansion of glasses: Common origin and critical role of network connectivity

(2017) Mengyi Wang et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Topological controls on the dissolution kinetics of glassy aluminosilicates

(2017) Tandré Oey et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Facile synthesis of Sm-doped BiFeO 3 nanoparticles for enhanced visible light photocatalytic performance

(2017) Zijun Hu et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Facile synthesis of Sm-doped BiFeO 3 nanoparticles for enhanced visible light photocatalytic performance

(2017) Zijun Hu et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

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

Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates

(2016) N. M. Anoop Krishnan et al.   ACS Applied Materials & Interfaces

Mechanical properties of geopolymer concrete containing polyvinyl alcohol fiber exposed to high temperature

(2016) Harun Tanyildizi et al.   CONSTRUCTION AND BUILDING MATERIALS

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

Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics

(2016) Yingtian Yu et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses - Toward an Improved Understanding of the Structure

(2016) Yingtian Yu et al.   International Journal of Applied Glass Science

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

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

Alkali-activated concrete: Engineering properties and stress–strain behavior

(2015) Robert J. Thomas et al.   CONSTRUCTION AND BUILDING MATERIALS

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

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

ReaxFF Reactive Molecular Dynamics Simulation of the Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers

(2015) George M. Psofogiannakis et al.   Journal of Physical Chemistry C

ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy

(2015) Jejoon Yeon et al.   Journal of Physical Chemistry C

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

Order and disorder in calcium–silicate–hydrate

(2014) M. Bauchy et al.   JOURNAL OF CHEMICAL PHYSICS

Nanoscale Structure of Cement: Viewpoint of Rigidity Theory

(2014) Mathieu Bauchy et al.   Journal of Physical Chemistry C

Combinatorial molecular optimization of cement hydrates

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

Alkali-activated metakaolin: A short guide for civil Engineer – An overview

(2013) Alaa M. Rashad   CONSTRUCTION AND BUILDING MATERIALS

New interatomic potential parameters for molecular dynamics simulations of rare-earth (RE = La, Y, Lu, Sc) aluminosilicate glass structures: exploration of RE3+ field-strength effects

(2013) Kirill Okhotnikov et al.   PHYSICAL CHEMISTRY 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

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

In situ synchrotron X-ray pair distribution function analysis of the early stages of gel formation in metakaolin-based geopolymers

(2012) Claire E. White et al.   APPLIED CLAY SCIENCE

Resistance of lignite bottom ash geopolymer mortar to sulfate and sulfuric acid attack

(2012) Vanchai Sata et al.   CEMENT & CONCRETE COMPOSITES

The effect of activating solution on the mechanical strength, reaction rate, mineralogy, and microstructure of alkali-activated fly ash

(2012) Y. Ma et al.   JOURNAL OF MATERIALS SCIENCE

Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon

(2012) Patrick L. Theofanis et al.   PHYSICAL REVIEW LETTERS

Alkali activation of a slag at ambient and elevated temperatures

(2011) Ekin Altan et al.   CEMENT & CONCRETE COMPOSITES

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

Stress–strain behaviour and abrupt loss of stiffness of geopolymer at elevated temperatures

(2010) Zhu Pan et al.   CEMENT & CONCRETE COMPOSITES

Structure and strength of NaOH activated concretes containing fly ash or GGBFS as the sole binder

(2010) Deepak Ravikumar et al.   CEMENT & CONCRETE COMPOSITES

Response of alkali activated fly ash mortars to microwave curing

(2010) Jeevaka Somaratna et al.   CEMENT AND CONCRETE RESEARCH

Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems

(2010) Sébastien Le Roux et al.   COMPUTATIONAL MATERIALS SCIENCE

Metakaolin, a solution for the precast industry to limit the clinker content in concrete: Mechanical aspects

(2010) Franck Cassagnabère et al.   CONSTRUCTION AND BUILDING MATERIALS

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

Mechanical and microstructural characterization of an alkali-activated slag/limestone fine aggregate concrete

(2009) Aaron R. Sakulich et al.   CONSTRUCTION AND BUILDING MATERIALS

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

Properties of cementless mortars activated by sodium silicate

(2007) Keun-Hyeok Yang et al.   CONSTRUCTION AND BUILDING MATERIALS