Reactive force-field molecular dynamics study on graphene oxide reinforced cement composite: functional group de-protonation, interfacial bonding and strengthening mechanism.

No abstract is available for this paper.

• Publication year

  2018

• Venue

  Physical Chemistry, Chemical Physics - PCCP

• Publication date

  2018-03-28

• Fields of study

  Medicine, Materials Science, Chemistry, Engineering

• Identifiers
  DOI 10.1039/c8cp00006aPMID 29542793
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Molecular Simulation of the Ions Ultraconfined in the Nanometer-Channel of Calcium Silicate Hydrate: Hydration Mechanism, Dynamic Properties, and Influence on the Cohesive Strength.

  2017cited by this paper
• Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms

  2017cited by this paper
• Towards sustainable concrete.

  2017cited by this paper
• Steric stabilization of graphene oxide in alkaline cementitious solutions: Mechanical enhancement of cement composite

  2017cited by this paper
• Comparative effects of pristine and ball-milled graphene oxide on physico-chemical characteristics of cement mortar nanocomposites

  2016cited by this paper
• Reinforcing graphene oxide/cement composite with NH2 functionalizing group

  2016cited by this paper
• Noncovalent Functionalization of Graphene and Graphene Oxide for Energy Materials, Biosensing, Catalytic, and Biomedical Applications.

  2016cited by this paper
• Biogenic ZnO nanoparticles synthesized using L. aculeata leaf extract and their antifungal activity against plant fungal pathogens

  2016cited by this paper
• Reactive force field simulation on polymerization and hydrolytic reactions in calcium aluminate silicate hydrate (C–A–S–H) gel: structure, dynamics and mechanical properties

  2015cited by this paper
• Mechanical properties and microstructure of a graphene oxide-cement composite

  2015cited by this paper
• Thermally insulating and fire-retardant lightweight anisotropic foams based on nanocellulose and graphene oxide.

  2015cited by this paper
• Reactive Molecular Simulation on Water Confined in the Nanopores of the Calcium Silicate Hydrate Gel: Structure, Reactivity, and Mechanical Properties

  2015cited by this paper
• Mechanism of cement paste reinforced by graphene oxide/carbon nanotubes composites with enhanced mechanical properties

  2015cited by this paper
• Structural, dynamic and mechanical evolution of water confined in the nanopores of disordered calcium silicate sheets

  2015cited by this paper
• Calcium Silicate Hydrate from Dry to Saturated State: Structure, Dynamics and Mechanical Properties

  2014cited by this paper
• Fracture toughness of calcium-silicate-hydrate from molecular dynamics simulations

  2014cited by this paper
• Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates.

  2014cited by this paper
• Molecular simulation of “hydrolytic weakening”: A case study on silica

  2014cited by this paper
• Mechanical properties of calcium silicate hydrate (C–S–H) at nano-scale: A molecular dynamics study

  2014cited by this paper
• Use of graphene oxide nanosheets to regulate the microstructure of hardened cement paste to increase its strength and toughness

  2014cited by this paper
• Hexagonal Boron Nitride and Graphite Oxide Reinforced Multifunctional Porous Cement Composites

  2013cited by this paper
• Effect of graphene oxide nanosheets of microstructure and mechanical properties of cement composites

  2013cited by this paper
• Materials Genome for Graphene-Cement Nanocomposites

  2013cited by this paper
• Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties.

  2012cited by this paper
• Understanding the pH-dependent behavior of graphene oxide aqueous solutions: a comparative experimental and molecular dynamics simulation study.

  2012cited by this paper
• Room-temperature metastability of multilayer graphene oxide films.

  2012cited by this paper
• Thermodynamics of water confined in porous calcium-silicate-hydrates.

  2012cited by this paper
• Cement-based sensors with carbon fibers and carbon nanotubes for piezoresistive sensing

  2012cited by this paper
• Glassy nature of water in an ultraconfining disordered material: the case of calcium-silicate-hydrate.

  2011cited by this paper
• Advanced Concrete Technology: Li/Advanced Concrete Technology

  2011cited by this paper
• Sulfonated Graphene for Persistent Aromatic Pollutant Management

  2011cited by this paper
• A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene

  2010cited by this paper
• Structural evolution during the reduction of chemically derived graphene oxide.

  2010cited by this paper
• Stability and formation mechanisms of carbonyl- and hydroxyl-decorated holes in graphene oxide

  2010cited by this paper
• A realistic molecular model of cement hydrates

  2009cited by this paper
• Hydrogen bond connectivity in jennite from ab initio simulations

  2008cited by this paper
• Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium-silicate-hydrate: interaction energies, structure, and dynamics.

  2008cited by this paper
• ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.

  2008cited by this paper
• Synthesis of water soluble graphene.

  2008cited by this paper
• Graphene oxide papers modified by divalent ions-enhancing mechanical properties via chemical cross-linking.

  2008cited by this paper
• Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

  2008cited by this paper
• Pressure-sensitive properties and microstructure of carbon nanotube reinforced cement composites

  2007cited by this paper
• Electromechanical Resonators from Graphene Sheets

  2007cited by this paper
• ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems

  2003cited by this paper
• Electric polarization in carbon fiber-reinforced cement

  2001cited by this paper
• Fast parallel algorithms for short-range molecular dynamics

  1993cited by this paper
• The crystal structure of the 11Å natural tobermorite Ca2.25[Si3O7.5(OH)1.5] · 1H2O

  1981cited by this paper

• Deep-learning-driven modeling of oxygen influence on graphene oxide elastic modulus

  2026cites this paper
• The impact of nanosized graphene oxide on the rheological, physical, mechanical, and antibacterial properties of condensation silicone dental impression materials

  2025cites this paper
• Numerical prediction of the optimal dosage of graphene in cementitious composites

  2025cites this paper
• Multiscale investigation of the interfacial bonding mechanisms of magnesium potassium phosphate cement and cement concrete

  2025cites this paper
• Evaluation of mechanical properties and determination of the optimal concentration of a new carbonyl-rich graphene oxide in cementitious composites

  2025cites this paper
• Tuning Interfacial Properties of C-A-S-H Gels through Al/Si Ratio Control: Multiscale Simulation Insights

  2025cites this paper
• A Review of the Progress in Molecular Dynamics Simulation of Calcium Aluminosilicate Hydrate: From Structure and Properties to Applications

  2025cites this paper
• Interfacial Insights and Remediation Strategies through Molecular Dynamics Probing of Nanoparticle Interactions in Cementitious Matrices: A Review.

  2025cites this paper
• Molecular interactions in GO/C-S-H composites: Influence of calcium ions and functional groups

  2025cites this paper
• Interface bonding mechanism of BFPMPC and concrete: Insights from microscopic to molecular scale

  2025cites this paper
• Effect of graphene oxide on interfacial transition zone and strength enhancement of recycled aggregate concrete

  2025cites this paper
• Molecular Dynamics Simulation of Polymer Concrete Enhanced by Carbon Nanoparticles: Effect of Surface Functional Groups.

  2025cites this paper
• Studying on the influence of modified graphene oxide on the performance of cement-based composite materials

  2025cites this paper
• Investigating the structural performance of graphene nanoparticles infused reinforced concrete

  2025cites this paper
• A high improvement of tensile properties and interfacial interaction of calcium silicate hydrate/hexagonal boron nitride layered nanostructures via defect field

  2024cites this paper
• Computer Aided Design of Graphene Based Lubricants for Electric Vehicle

  2024cites this paper
• Critical review on graphene oxide modified geopolymers: dispersion preparation, mechanical properties, and microscopic mechanisms

  2024cites this paper
• Molecular Dynamics Analysis of Surface-Modified Carbon Nanoparticle Reinforced Epoxy Resin.

  2024cites this paper
• Carbon Dioxide Capture on Oxygen- and Nitrogen-Containing Carbon Quantum Dots.

  2024cites this paper
• The effect of temperature on mechanical properties of calcium silicate hydrate enhanced by graphene oxide and graphene via molecular simulation study

  2024cites this paper
• Atomic-Level Insights into Defect-Driven Nitrogen Doping of Reduced Graphene Oxide

  2024cites this paper
• Interlayer stress transfer improvement in bi-layer graphene oxide /calcium silicate hydrate via CNTs

  2024cites this paper
• PROPERTIES OF CEMENT COMPOSITES CONTAINING QUATERNISED POLY (4-VINYLPYRIDINE) GRAFTED GRAPHENE OXIDE

  2024cites this paper
• The mechanism of fluidity improvement of cement slurry by graphene oxide: a study on nanofriction.

  2024cites this paper
• Interlayer sp3 Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

  2024cites this paper
• Molecular dynamics study of paraffin/polyethylene blends as phase change materials for energy efficiency in buildings

  2024cites this paper
• Does nano basic building-block of C-S-H exist? – A review of direct morphological observations

  2024cites this paper
• Mechanism insights for formation of graphene quantum dots from Styrofoam waste and its application as security ink

  2024cites this paper
• Molecular dynamics simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene

  2023cites this paper
• Fast synthesis of [1,2,3]-triazole derivatives on a Fe/Cu-embedded nano-catalytic substrate

  2023cites this paper
• A Review: Progress in Molecular Dynamics Simulation of Portland Cement (Geopolymer)—Based Composites and the Interface between These Matrices and Reinforced Material

  2023cites this paper
• A review of high temperature properties of cement based composites: Effects of nano materials

  2023cites this paper
• Recent progress on graphene oxide for next-generation concrete: Characterizations, applications and challenges

  2023cites this paper
• A Multiscale Model for Mechanical and Fracture Behavior of Calcium-Silicate-Hydrate: From Molecular Dynamics to Peridynamics

  2023cites this paper
• Unique Magnetic Graphene Oxide with Enhanced Carboxylate Functional Groups for Uranium Separation by Solid Phase Extraction

  2023cites this paper
• Graphene Oxide Application in Cement-Bound Materials—State of the Art

  2022cites this paper
• The interaction of graphene oxide with cement mortar: implications on reinforcing mechanisms

  2022cites this paper
• Mechanical influence of graphene oxide in the interface between calcium silicate hydrate and quartz: A molecular dynamics study

  2022cites this paper
• Molecular dynamics of C–S–H production in graphene oxide environment

  2022cites this paper
• A review of graphene oxide/cement composites: Performance, functionality, mechanisms, and prospects

  2022cites this paper
• Interfacial interaction, bonding energy and configuration transformation of calcium silicate hydrate/graphene oxide coupled by grain boundary

  2022cites this paper
• Synergistic effect of graphene oxide and hydroxylated graphene on the enhanced properties of cement composites

  2022cites this paper
• Mechanical optimization of an Al-Al2O3 composite nanowire via molecular dynamics simulation and metaheuristic optimization

  2022cites this paper
• Improving the adhesion properties of cement/epoxy interface using graphene-based nanomaterials: Insights from molecular dynamics simulation

  2022cites this paper
• Load transfer mechanisms in the platelets reinforced composites with considering the interphase related failure modes

  2022cites this paper
• Mechanical Properties of Cement Reinforced with Pristine and Functionalized Carbon Nanotubes: Simulation Studies

  2022cites this paper
• Enhancing the mechanical properties of calcium silicate hydrate by engineering graphene oxide structures via molecular dynamics simulations

  2022influential citation
• Structure, dynamics and mechanical properties evolution of calcium-silicate-hydrate induced by Fe ions: A molecular dynamics study

  2021cites this paper
• Molecular dynamics study the structure, bonding, dynamic and mechanical properties of calcium silicate hydrate with ultra-confined water: Effects of nanopore size

  2021cites this paper
• Experimental investigation for the influence of graphene oxide on properties of the cement-waste concrete powder composite

  2021cites this paper
• A molecular dynamics study of silicene reinforced cement composite at different humidity: Surface structure, bonding, and mechanical properties

  2021cites this paper
• Flexural fatigue behaviors and damage evolution analysis of edge-oxidized graphene oxide (EOGO) reinforced concrete composites

  2021cites this paper
• Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study

  2021cites this paper
• Controlled growth and ordering of poorly-crystalline calcium-silicate-hydrate nanosheets

  2021cites this paper
• The role of sucrose on enhancing properties of graphene oxide reinforced cement composites containing fly ash

  2021cites this paper
• Effect of graphene oxide on the deterioration of cement pastes exposed to citric and sulfuric acids

  2021cites this paper
• Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation

  2021cites this paper
• Experimental and molecular modeling of polyethylene fiber/cement interface strengthened by graphene oxide

  2020cites this paper
• 3-D printing of concrete: Beyond horizons

  2020cites this paper
• Heterogeneous Nature of Calcium Silicate Hydrate (C-S-H) Gel: A Molecular Dynamics Study

  2020cites this paper
• Interfacial bonding between graphene oxide and calcium silicate hydrate gel of ultra-high performance concrete

  2020cites this paper
• Deep research about the mechanisms of graphene oxide (GO) aggregation in alkaline cement pore solution

  2020cites this paper
• An intensive review on the role of graphene oxide in cement-based materials

  2020cites this paper
• Reinforcing cementitious composites with graphene oxide for enhanced mechanical performance

  2020cites this paper
• Structure evolution of the interface between graphene oxide-reinforced calcium silicate hydrate gel particles exposed to high temperature

  2020cites this paper
• Nanoscale insights on the interface between passive film of steel and cement hydrate: Diffusion, kinetics and mechanics

  2020cites this paper
• Analysis of interfacial nanostructure and interaction mechanisms between cellulose fibres and calcium silicate hydrates using experimental and molecular dynamics simulation data

  2020cites this paper
• Thinner fillers, coarser pores? A comparative study of the pore structure alterations of cement composites by graphene oxides and graphene nanoplatelets

  2020cites this paper
• Carbon nanomaterials enhanced cement-based composites: advances and challenges

  2020cites this paper
• Nano-engineering of the mechanical properties of tobermorite 14 Å with graphene via molecular dynamics simulations

  2020cites this paper
• Nanoscale mechanism of ions immobilized by the geopolymer: A molecular dynamics study

  2020cites this paper
• Tuning interfacial structure and mechanical properties of graphene oxide sheets/polymer nanocomposites by controlling functional groups of polymer

  2020cites this paper
• Self-assembled 0D/2D nano carbon materials engineered smart and multifunctional cement-based composites

  2020cites this paper
• Interfacial bonding between graphene oxide and calcium silicate hydrate gel of ultra-high performance concrete

  2020cites this paper
• Reinforcing cement with pristine and functionalized carbon nanotubes: experimental and simulation studies

  2020cites this paper
• Rheological behaviors of cement pastes with multi-layer graphene

  2020cites this paper
• Microscopic insight into nanodiamond polymer composites: reinforcement, structural, and interaction properties.

  2020cites this paper
• Molecular Dynamics Simulation of Calcium-Silicate-Hydrate for Nano-Engineered Cement Composites—A Review

  2020cites this paper
• Using Graphene Sulfonate Nanosheets to Improve the Properties of Siliceous Sacrificial Materials: An Experimental and Molecular Dynamics Study

  2020cites this paper
• Recyclable rubber-cement composites produced by interfacial strengthened strategy from polyvinyl alcohol

  2020cites this paper
• Modified Lucas-Washburn function of capillary transport in the calcium silicate hydrate gel pore: A coarse-grained molecular dynamics study

  2020cites this paper
• Insights on ions migration in the nanometer channel of calcium silicate hydrate under external electric field

  2019cites this paper
• Graphene and graphene oxide in calcium silicate hydrates: Chemical reactions, mechanical behavior and interfacial sliding

  2019cites this paper
• Molecular Modeling of Capillary Transport in the Nanometer Pore of Nanocomposite of Cement Hydrate and Graphene/GO

  2019cites this paper
• Insights on the capillary transport mechanism in the sustainable cement hydrate impregnated with graphene oxide and epoxy composite

  2019cites this paper
• Aggregation size effect of graphene oxide on its reinforcing efficiency to cement-based materials

  2019cites this paper
• Molecular dynamics modeling of the structure, dynamics, energetics and mechanical properties of cement-polymer nanocomposite

  2019cites this paper
• New insight into design of highly ordered calcium silicate hydrate with graphene oxide

  2019cites this paper
• The effect of graphene oxide grafted carbon fiber on mechanical properties of class G Portland cement

  2019cites this paper
• Hydrophobic silane coating films for the inhibition of water ingress into the nanometer pore of calcium silicate hydrate gels.

  2019cites this paper
• Molecular structure, dynamics and adsorption behavior of water molecules and ions on [0 1 0] surface of γ-FeOOH: A molecular dynamics approach

  2019cites this paper
• Comparative evaluation on the dispersion and stability of graphene oxide in water and cement pore solution by incorporating silica fume

  2018cites this paper
• Effect of carbon nanofibers on rheological and mechanical properties of cement composites

  2018cites this paper
• Molecular dynamics study on the weakening effect of moisture content on graphene oxide reinforced cement composite

  2018cites this paper
• Metadata of the article that will be visualized online

  year unknowncites this paper
• Size effects of graphene oxide nanosheets on the mechanical property of cement pastes: Packing of C-S-H nanoparticles and mechanism

  year unknowncites this paper