Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

Dongol, Ruhil; Wang, L.; Cormack, Alastair N.; Sundaram, S. K.

doi:10.1016/j.apsusc.2017.12.180

Cited by 46 publications

(44 citation statements)

References 56 publications

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“…ReaxFF is a general bond‐order dependent potential which has been extensively applied—but is not limited to—the mechanochemistry domain . Prior studies with ReaxFF reactive force field have proved its versatility in modeling of silicate glass materials as well as describing dynamic reaction steps involved in mechanochemistry . The ReaxFF parameterization used in this current work is described in an earlier publication, and had been developed by fitting against quantum‐mechanical (QM) data relevant to the surface chemistry of silicates with the presence of sodium ions and water molecules.…”

Section: Methodsmentioning

confidence: 99%

“…[14][15][16][17]22,23 Prior studies with ReaxFF reactive force field have proved its versatility in modeling of silicate glass materials as well as describing dynamic reaction steps involved in mechanochemistry. [24][25][26][27] The ReaxFF parameterization used in this current work is described in an earlier publication, 21 and had been developed by fitting against quantummechanical (QM) data relevant to the surface chemistry of silicates with the presence of sodium ions and water molecules. Details of the ReaxFF reactive force field method and development of the parameter set used herein can be found elsewhere.…”

Section: Reaxff-md Simulationsmentioning

confidence: 99%

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Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

et al. 2020

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Understanding surface reactions of silicate glass under interfacial shear is critical as it can provide physical insights needed for rational design of more durable glasses. Here, we performed reactive molecular dynamics (MD) simulations with ReaxFF potentials to study the mechanochemical wear of sodium silicate glass rubbed with amorphous silica in the absence and presence of interfacial water molecules. The effect of water molecules on the shear‐induced chemical reaction at the sliding interface was investigated. The dependence of wear on the number of interfacial water molecules in ReaxFF‐MD simulations was in reasonable agreement with the experimental data. Confirming this, the ReaxFF‐MD simulation was used to find further details of atomistic reaction dynamics that cannot be obtained from experimental investigations only. The simulation showed that the severe wear in the dry condition is due to the formation of interfacial Sisubstrate–O–Sicounter_surface bond that convey the interfacial shear stress to the subsurface and the presence of interfacial water reduces the interfacial bridging bond formation. The leachable sodium ions facilitate surface reactions with water‐producing hydroxyl groups and their key role in the hydrolysis reaction is discussed.

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Section: Methodsmentioning

confidence: 99%

Section: Reaxff-md Simulationsmentioning

confidence: 99%

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

et al. 2020

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“…In order to encompass relevant chemistry and reaction dynamics involved in the sodium silicate‐water reaction, Hahn et al recently developed a set of parameters for NaSiO x /water systems based on ab initio calculations, such as equations of state for different crystalline phases, energy barrier of sodium cation transport, dissociation energies of sodium hydroxide‐water clusters, etc. Both sets of Na–Si–O–H ReaxFF parameters have been applied to investigate the sodium silicate glass‐water interactions in recent works, and glass structure change, silanol formation process, and glass‐water reaction mechanisms have been investigated.…”

Section: Introductionmentioning

confidence: 99%

Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations

Deng

Urata²,

Takimoto³

et al. 2019

J Am Ceram Soc

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Atomistic computer simulations can provide insights into silicate glass‐environment interactions with the recent development of reactive potentials. However, the accuracy of generated glass structures with these potential was usually not fully examined. In this paper, the capability of the reactive force field (ReaxFF) to describe the short and medium range structure features of sodium silicate glasses in molecular dynamics simulations is investigated by comparing a widely used partial charge pairwise potential and available experimental data. Glass structure information such as pair distribution function (PDF), coordination number, Qn species, neutron broadened structure factor, and X‐ray broadened structure factor of the glass structures from ReaxFF simulations were calculated and compared to evaluate the generated glass structure. Advantages and limitations of the potentials and glass forming procedures, as well as areas of further improvement, were discussed. The results show that the recently refined ReaxFF parameters through the proposed procedure enable the simulations of sodium silicate glass structures with minimal defects, which paves the way to investigate water‐glass interaction mechanisms with the reactive enabled potentials.

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“…As future scope, these results can be compared with a reactive force field MD simulation. For example, we can use the potential field developed by Pitman et al, which has been used for the Na 2 O–Al 2 O 3 –SiO 2 system . However, the analytical method and conclusion that the substitutional reaction of type A is dominant in classical MD‐modeled Na 2 SiO 3 at 1200, 1100, 1000, 900, and 800 K under 1 bar will be of importance to elucidate the chemistry of alkali silicate glasses and their melts.…”

Section: Resultsmentioning

confidence: 99%

Substitutional reaction in Si–O network of molecular dynamics‐modeled liquid Na₂SiO₃: Microscopic and statistical study

et al. 2019

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The study of the bond breaking and formation processes, that is, the chemical reaction, in the Si–O network structure in liquid alkali silicates at temperatures around or higher than the glass‐transition temperature is important for understanding kinetic processes such as the structural relaxation of the network, viscous flow, and diffusion of the network former ions. Herein, novel methods for analyzing the reactions in a molecular‐dynamics‐modeled liquid Na2SiO3 were used to confirm the following results: (a) the substitutional reactions (in which a nonbridging O ion of a Si–O chain or a SiO4 tetrahedron attacks the Si ion of another chain from backside of a bridging O ion, which acts as the leaving group, and the bridging O leaves the Si ion) primarily occur in the Si–O network of liquid Na2SiO3; and (b) The abundance ratio of Qn species can be quantitatively reproduced by the reaction rate.

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Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

Cited by 46 publications

References 56 publications

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations

Substitutional reaction in Si–O network of molecular dynamics‐modeled liquid Na₂SiO₃: Microscopic and statistical study

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Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

Cited by 46 publications

References 56 publications

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations

Substitutional reaction in Si–O network of molecular dynamics‐modeled liquid Na2SiO3: Microscopic and statistical study

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Product

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Substitutional reaction in Si–O network of molecular dynamics‐modeled liquid Na₂SiO₃: Microscopic and statistical study