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Unraveling Intermediate States and Influence Mechanisms in Cement Carbonation: A Multiscale Study Integrating ReaxFF MD and Experiments

https://doi.org/10.2139/ssrn.5807346
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inferredcites →https://doi.org/10.1007/s10973-012-2290-xopenalex-snapshot
Calcium carbonate decomposition
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Cement degree of hydration in mortar and concrete
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Atomistic mechanisms study of the carbonation reaction of CaO for high-temperature CO2 capture
inferredcites →https://doi.org/10.1016/j.carbon.2017.06.009openalex-snapshot
Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study
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Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics
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Detailed mechanisms of amoxicillin decomposition in supercritical water by ReaxFF reactive molecular dynamics simulation
inferredcites →https://doi.org/10.1016/j.cej.2025.162584openalex-snapshot
Preparation of carbon capture polymer and its application in accelerating self-healing of cementitious materials
inferredcites →https://doi.org/10.1016/j.cej.2025.162598openalex-snapshot
Towards understanding the interaction mechanism of Sintering, hydration and carbonation of calcium oxide during CO2 capture
inferredcites →https://doi.org/10.1016/j.cemconres.2011.07.002openalex-snapshot
A chemo-poromechanical model of oilwell cement carbonation under CO2 geological storage conditions
inferredcites →https://doi.org/10.1016/j.cemconres.2012.12.001openalex-snapshot
CO2 stability of Portland cement based well cementing systems for use on carbon capture & storage (CCS) wells
inferredcites →https://doi.org/10.1016/j.cemconres.2017.09.003openalex-snapshot
: A force field database for cementitious materials including validations, applications and opportunities
inferredcites →https://doi.org/10.1016/j.cemconres.2022.106759openalex-snapshot
Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field
inferredcites →https://doi.org/10.1016/j.conbuildmat.2022.126854openalex-snapshot
Enhancing the CO2-H2S corrosion resistance of oil well cement with a modified epoxy resin
inferredcites →https://doi.org/10.1016/j.conbuildmat.2023.133067openalex-snapshot
Influence of Graphene Oxide on the Self-Healing of Cement Paste Fractures in Ccus Cementing: A Combined Analysis of Experiments and Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1016/j.conbuildmat.2023.133182openalex-snapshot
Effect of chelator on compressive strength and microstructure of CO2 curing cement paste
inferredcites →https://doi.org/10.1016/j.conbuildmat.2023.134171openalex-snapshot
The influence of polymer powder on the ion transportation and antierosion mechanism of cement mortar: From experiments to molecular dynamics simulation
inferredcites →https://doi.org/10.1016/j.conbuildmat.2024.138342openalex-snapshot
Molecular dynamics simulation of nanocellulose and cement matrix composites
inferredcites →https://doi.org/10.1016/j.conbuildmat.2024.138574openalex-snapshot
Efficient sealing of cemented sheath: An oil-responsive self-healing latex with toughness enhancement for cement composites
inferredcites →https://doi.org/10.1016/j.eng.2024.09.011openalex-snapshot
Early Opportunities for Onshore and Offshore CCUS Deployment in the Chinese Cement Industry
inferredcites →https://doi.org/10.1016/j.ijhydene.2024.06.281openalex-snapshot
Uncertainty analysis of the molecular dynamics method for simulations of sulfonated poly ether ether ketone proton exchange membrane in fuel cells
inferredcites →https://doi.org/10.1016/j.jclepro.2015.02.016openalex-snapshot
Opportunities and obstacles for CO2 mineralization: CO2 mineralization specific frames in the interviews of Finnish carbon capture and storage (CCS) experts
inferredcites →https://doi.org/10.1016/j.jclepro.2017.03.073openalex-snapshot
A significant improvement of scheelite recovery using recycled flotation wastewater treated by hydrometallurgical waste acid
inferredcites →https://doi.org/10.1021/acs.jpcc.3c07183openalex-snapshot
Adsorption of CO2 by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations
inferredcites →https://doi.org/10.1021/acs.jpcc.8b05517openalex-snapshot
Insights into the Role of H2O in the Carbonation of CaO Nanoparticle with CO2
inferredcites →https://doi.org/10.1021/acs.jpclett.8b02379openalex-snapshot
Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations
inferredcites →https://doi.org/10.1021/acsami.8b13630openalex-snapshot
ReaxFF Molecular Dynamics Study on the Influence of Temperature on Adsorption, Desorption, and Decomposition at the Acetic Acid/Water/ZnO(1010) Interface Enabling Cold Sintering
inferredcites →https://doi.org/10.1021/jp0276303openalex-snapshot
ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems
inferredcites →https://doi.org/10.1021/jp5054277openalex-snapshot
Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO 2 Mixtures
inferredcites →https://doi.org/10.1023/a:1010139312958openalex-snapshot
A Study on the Hydration of Portland Limestone Cement by Means of TG
inferredcites →https://doi.org/10.1038/s41558-024-02023-0openalex-snapshot
Cross-border CO2 transport decreases public acceptance of carbon capture and storage
inferredcites →https://doi.org/10.1038/s41560-018-0309-7openalex-snapshot
Diffusion-free Grotthuss topochemistry for high-rate and long-life proton batteries
inferredcites →https://doi.org/10.1038/s42004-023-00878-6openalex-snapshot
Search for a Grotthuss mechanism through the observation of proton transfer
inferredcites →https://doi.org/10.1038/s43017-019-0011-8openalex-snapshot
Carbon dioxide storage through mineral carbonation
inferredcites →https://doi.org/10.1039/c2cp42209copenalex-snapshot
Sintering of calcium oxide (CaO) during CO2 chemisorption: a reactive molecular dynamics study
inferredcites →https://doi.org/10.1039/d1cp04790fopenalex-snapshot
Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions
inferredcites →https://doi.org/10.1061/(asce)mt.1943-5533.0001554openalex-snapshot
Quantitative XRD Analysis of Binary Blends of Siliceous Fly Ash and Hydrated Cement
inferredcites →https://doi.org/10.1063/5.0194486openalex-snapshot
Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling
inferredcites →https://doi.org/10.1134/s0036023616110152openalex-snapshot
Morphology of calcium carbonate prepared via homogeneous synthesis
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