Dino Spagnoli

University of Western Australia

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Stephen C. Parker

University of Bath

Gemma F. Turner

University of Western Australia

Chongchong Qi

Central South University

Stephen A. Moggach

University of Western Australia

Nicholas Stapleton

University of Western Australia

Jillian F. Banfield

University of California, Berkeley

Isabelle Jones

University of Western Australia

Benjamin Gilbert

Lawrence Berkeley National Laboratory

James Brookes

University of Western Australia

Paul R. McGonigal

Durham University

Cooperative Institutions

University of Western Australia

Australian Synchrotron

University of Melbourne

Durham University

University of Bath

University of Edinburgh

University of California, Berkeley

Lawrence Berkeley National Laboratory

Central South University

University of Sydney

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The initial stages of cement hydration at the molecular level

Nature Communications (2024)

Xinhang Xu Chongchong Qi Xabier M. Aretxabaleta Chundi Ma Dino Spagnoli

Abstract Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required for the development of environmentally friendly cement and consequently the reduction of carbon emissions in the cement industry. Here, we use molecular dynamics simulations with a reactive force field to investigate the initial hydration processes of tricalcium silicate (C 3 S) and dicalcium silicate (C 2 S) up to 40 ns. Our simulations provide theoretical support for the rapid initial hydration of C 3 S compared to C 2 S at the molecular level. The dissolution pathways of calcium ions in C 3 S and C 2 S are revealed, showing that, two dissolution processes are required for the complete dissolution of calcium ions in C 3 S. Our findings promote the understanding of the calcium dissolution stage and serve as a valuable reference for the investigation of the initial cement hydration.

Calcium silicate

Hydration reaction

Calcium silicate hydrate

10.1038/s41467-024-46962-w

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Citations (17)

Atomistic simulation of the free energies of dissolution of ions from flat and stepped calcite surfaces

Journal of Crystal Growth (2006)

Dino Spagnoli Sébastien Kerisit Stephen C. Parker

Monatomic gas

Crystal (programming language)

10.1016/j.jcrysgro.2006.05.030

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Citations (63)

The structure of methanol at 5.09 GPa: the fortuitous formation of a new high-pressure phase

CrystEngComm (2022)

J. Collen Aldum Isabelle Jones Paul R. McGonigal Dino Spagnoli Nicholas Stapleton

The crystal structure of a new polymorph of methanol (the ε polymorph) has been determined at 5.09 GPa by single crystal X-ray diffraction.

10.1039/d2ce01157c

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Citations (2)

Initial hydration process of calcium silicates in Portland cement: A comprehensive comparison from molecular dynamics simulations

Cement and Concrete Research (2021)

Chongchong Qi Hegoi Manzano Dino Spagnoli Qiusong Chen Andy Fourie

Calcium silicate

Reactivity

Solvation shell

Coordination number

10.1016/j.cemconres.2021.106576

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Citations (60)

Atomistic theory and simulation of the morphology and structure of ionic nanoparticles

Nanoscale (2011)

Dino Spagnoli Julian D. Gale

Computational techniques are widely used to explore the structure and properties of nanomaterials. This review surveys the application of both quantum mechanical and force field based atomistic simulation methods to nanoparticles, with a particular focus on the methodologies available and the ways in which they can be utilised to study structure, phase stability and morphology. The main focus of this article is on partially ionic materials, from binary semiconductors through to mineral nanoparticles, with more detailed considered of three examples, namely titania, zinc sulphide and calcium carbonate.

Nanomaterials

10.1039/c1nr11106j

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Citations (15)

A disordered nanoparticle model for 6-line ferrihydrite

American Mineralogist (2013)

Benjamin Gilbert Jasmine J. Erbs R. Lee Penn Valeri Petkov Dino Spagnoli

Much of the bioavailable and geochemically reactive iron in aerobic, circumneutral settings is frequently found in the form of nanoscale particles of a hydrated iron(III) oxyhydroxide phase known as ferrihydrite. Developing useful structural descriptions of defective nanophases such as ferrihydrite has long posed significant challenges. Recently, Michel et al. (2007, 2010) proposed a structural model for ferrihydrite in place of the long-accepted model of Drits et al. (1993). Both models reproduce to high accuracy certain forms of X‑ray scattering data from powdered ferrihydrite. However, discrepancies remain that we hypothesized are due to forms of structural disorder not easily represented by existing models. To test this hypothesis, we performed a novel structural analysis of total X‑ray scattering data acquired from 6-line ferrihydrite. We generated three candidate whole-nanoparticle models of ferrihydrite composed of a two-phase Drits model, the Michel model, and a hybrid phase based on a single-phase Drits model that incorporated tetrahedral Fe sites, creating a lattice in which the Michel model was one of many possible topologies. We implemented a reverse Monte Carlo (RMC) approach to explore alternative configurations of iron occupancies plus structural disorder, and to refine the nanoparticle structure using both the reciprocal and real-space forms of the X‑ray scattering data. We additionally used oxygen K-edge X‑ray absorption spectroscopy to semi-quantitatively assess the ratio of protonated:non-protonated oxygen sites in an iron(III) oxides. This analysis provides independent evidence for a significantly lower OH:O stoichiometric ratio for ferrihydrite than for goethite, further constraining the RMC models.

Ferrihydrite

Stoichiometry

10.2138/am.2013.4421

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Citations (46)

Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles

Geochimica et Cosmochimica Acta (2009)

Dino Spagnoli Benjamin Gilbert Glenn A. Waychunas Jillian F. Banfield

Morphology

Particle (ecology)

Bound water

10.1016/j.gca.2009.04.005

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Citations (63)

Spinning up the polymorphs of calcium carbonate

Scientific Reports (2014)

Ramiz A. Boulos Fei Zhang Edwin S. Tjandra Adam D. Martin Dino Spagnoli

Abstract Controlling the growth of the polymorphs of calcium carbonate is important in understanding the changing environmental conditions in the oceans. Aragonite is the main polymorph in the inner shells of marine organisms and can be readily converted to calcite, which is the most stable polymorph of calcium carbonate. Both of these polymorphs are significantly more stable than vaterite, which is the other naturally occurring polymorph of calcium carbonate and this is reflected in its limited distribution in nature. We have investigated the effect of high shear forces on the phase behaviour of calcium carbonate using a vortex fluidic device (VFD), with experimental parameters varied to explore calcium carbonate mineralisation. Variation of tilt angle, rotation speed and temperature allow for control over the size, shape and phase of the resulting calcium carbonate.

Vaterite

10.1038/srep03616

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Citations (67)

The crystal structure of hexaphenylbenzene under high hydrostatic pressure

CrystEngComm (2023)

Gemma F. Turner Nicholas Stapleton James Brookes Dino Spagnoli Alif N. Sussardi

High-pressure single-crystal X-ray diffraction, intermolecular interaction energy calculations, and density functional theory are used to examine the structure and emission properties of hexaphenylbenzene during hydrostatic compression to 4.14 GPa.

Hydrostatic pressure

Hydrostatic equilibrium

10.1039/d3ce01122d

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Citations (0)

Atomistic simulations of CO2 sequestration by magnesium containing minerals

Geochimica et Cosmochimica Acta (2006)

Jeremy P. Allen Dino Spagnoli Stephen C. Parker

10.1016/j.gca.2006.06.033

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Citations (1)