Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics

Ponomarev, Ilia; Duin, Adri C. T. van; Kroll, Peter

doi:10.1021/acs.jpcc.9b03810

Cited by 26 publications

(26 citation statements)

References 74 publications

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“…We performed another test to assess the accuracy of the presented force field. As done in one of our previous works, 24 we generated several amorphous models of MoS 2 (density 5.06 g/cm 3 , cubic cell, 105 atoms) via melt-quench simulations (rapid quenching from 5000 K to 0 K, 20 K/ps and faster) within ReaxFF (the final parameter set as well as the number of “intermediate” force fields that were obtained at different stages of the optimization process). We further optimized the final configurations using DFT, and we calculated the total energies of the models using DFT and within different ReaxFF parameterizations.…”

Section: Resultsmentioning

confidence: 99%

“…Once a parameter set is properly developed, ReaxFF is a perfect tool to study chemical reactions and structural changes at a relatively large scale (tens of thousands of atoms for nanoseconds at least) at the DFT level of accuracy for molecules 21 − 23 and solids. 24 , 25 This scale should allow capturing various collective events happening in the course of a chemical reaction or phase transformation and provide deeper insights into the mechanisms of the reactions.…”

Section: Introductionmentioning

confidence: 99%

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New Reactive Force Field for Simulations of MoS₂ Crystallization

2022

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We present a new reactive force field (ReaxFF) parameter set for simulations of Mo–S structures. We compare our parameterization to the state-of-the-art ones in their performance against density functional theory (DFT) benchmarks and MoS 2 crystallization simulations. Our new force field matches DFT data significantly better than any previously published force fields and provides a realistic layered MoS 2 structure in crystallization simulations. It significantly improves the state-of-the-art force fields, which tend to crystallize in the experimentally unknown rock-salt MoS structure. Therefore, our new force field is a good candidate for further development and inclusion of other practically relevant elements, such as O, C, N, and H, which can be used to study the formation and tribological or catalytical properties of molybdenum disulfide.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

New Reactive Force Field for Simulations of MoS₂ Crystallization

2022

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“…A model amorphous silicon oxide block had dimensions of 3 × 2 × 1 nm 3 ; the topmost atoms in the block were treated as a rigid body under a constant load and slid at a constant speed. A reactive force field (ReaxFF) was applied to the atoms in the model. − A Langevin thermostat was applied to the free atoms maintained a temperature of 300 K. The simulations were performed by using LAMMPS simulation software …”

Section: Methodsmentioning

confidence: 99%

The Role of Speed in Atomic Scale Wear

et al. 2021

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Decoupling the role of various stress components during atomic scale wear such as normal, shear, and hoop stressesremains one of the biggest challenges preventing a full understanding of how wear proceeds. Here we model atomic scale wear as two sets of thermally activated processes, where normal load drives bonding between surfaces, and lateral motion biases surface site hopping in the direction of sliding. We further utilize the model to explain the velocity-dependent wear behavior at the interface between an atomic force microscope tip and graphene oxide. The experimental and theoretical results show that, at tip speeds slow enough to saturate bond formation at the tip−sample interface, breaking these bonds is a thermally activated process with a rate that increases with speed. In addition, the theoretical model predicts additional wear dependencies on velocity also observed in the literature, where a decrease in wear with increasing velocity occurs when the tip moves too quickly for bonds to form on the surface, and wear independent of velocity occurs at high loads when the thermodynamic barrier to wear is vanishingly small. This theoretical framework potentially unifies the range of velocity-dependent wear behaviors found in previous studies of atomic scale wear.

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“…In the process of steel bar destruction, the molecular bonding changes are very complicated, and the traditional MD force field cannot describe the process correctly. Van Duin et al (2001) have proposed a useful reactive force field that can accurately descript the atomic interaction (Manzano et al, 2012a;Manzano et al, 2012b;Pitman and Van Duin, 2012;Hou et al, 2017;Soria et al, 2018;Ponomarev et al, 2019;, which can be used in studying the destruction process of steel and its' passivation film.…”

Section: Introductionmentioning

confidence: 99%

Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study

Wang

et al. 2020

Front. Mater.

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Reinforced concrete is one of the most critical composite materials in the modern civil engineering and can improve the tensile resistance of concrete. Its passivation film plays an important role in the durability of concrete and the steel corrosion. But, due to the size limitations, the destruction of micro-scale steel bars has not been well studied. In this work, the reactive molecular dynamics simulation was employed to studying the mechanical properties of the steel and its passivation film. The uniaxial stretching of different compounds of γ-FeOOH, γ-Fe 2 O 3 and Fe was performed. We found that the oxidation can reduce the tensile strength of steel. For the three compounds of γ-FeOOH, γ-Fe 2 O 3 and Fe, the order of tensile strength from high to low is Fe > γ-Fe 2 O 3 > γ-FeOOH. But, the ductility of γ-FeOOH under x direction is increased. The detail microstructure analysis shown that the difference of tensile strength is origin from the coordination in the materials. The two kinds of stretching processes of whole system stretching (in the Fe phase and x direction of γ-FeOOH phase) and partly area stretching (in the Fe 2 O 3 phase and z direction of γ-FeOOH phase) were clarified. The external force is dispersed in whole system stretching but opposite in partly area stretching. This investigation leads to possible new direction for studying the tensile strength of materials, and the strategy of evaluating materials tensile strength can supply valuable information in evaluating and improving the mechanical properties of reinforced concrete.

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Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics

Cited by 26 publications

References 74 publications

New Reactive Force Field for Simulations of MoS₂ Crystallization

New Reactive Force Field for Simulations of MoS₂ Crystallization

The Role of Speed in Atomic Scale Wear

Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study

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Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics

Cited by 26 publications

References 74 publications

New Reactive Force Field for Simulations of MoS2 Crystallization

New Reactive Force Field for Simulations of MoS2 Crystallization

The Role of Speed in Atomic Scale Wear

Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study

Contact Info

Product

Resources

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New Reactive Force Field for Simulations of MoS₂ Crystallization

New Reactive Force Field for Simulations of MoS₂ Crystallization