Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine: ReaxFF Reactive Molecular Dynamics Simulations

We performed first principles molecular dynamics simulations of a relatively dilute aqueous hydrogen peroxide (H2O2) solution to examine its structural alterations and relevant dynamics upon solvation.

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Atomistic mechanisms of chemical mechanical polishing of diamond (1 0 0) in aqueous H2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF)

Computational Materials Science ◽

10.1016/j.commatsci.2018.10.041 ◽

2019 ◽

Vol 157 ◽

pp. 99-106 ◽

Cited By ~ 12

Author(s):

Xiaoguang Guo ◽

Song Yuan ◽

Xiaoli Wang ◽

Zhuji Jin ◽

Renke Kang

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Chemical Mechanical Polishing ◽

Mechanical Polishing ◽

Reactive Force ◽

Reactive Force Field ◽

Dynamics Simulations

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Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽

10.1039/c9ra10261b ◽

2020 ◽

Vol 10 (9) ◽

pp. 5507-5515

Author(s):

Liang Song ◽

Feng-Qi Zhao ◽

Si-Yu Xu ◽

Xue-Hai Ju

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

Molecular Dynamics Simulations ◽

Dynamics Simulation ◽

Reactive Molecular Dynamics ◽

Ring Compounds ◽

Fused Ring ◽

Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

Current Applied Physics ◽

10.1016/j.cap.2021.05.001 ◽

2021 ◽

Author(s):

Liangzhao Li

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Polylactic Acid ◽

Reactive Molecular Dynamics ◽

Dynamics Simulations

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Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine: ReaxFF Reactive Molecular Dynamics Simulations

Atomistic mechanisms of Si chemical mechanical polishing in aqueous H2O2: ReaxFF reactive molecular dynamics simulations

Atomic-Level Material Removal Mechanisms of Si(110) Chemical Mechanical Polishing: Insights from ReaxFF Reactive Molecular Dynamics Simulations

Quantum Chemical Molecular Dynamics Simulations of Mechano-Chemical Reactions during Copper Chemical Mechanical Polishing Processes

Chemical mechanical polishing mechanisms for gallium nitride: Quantum chemical molecular dynamics simulations

Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

Molecular dynamics simulations of mechanical deformation of amorphous silicon dioxide during chemical–mechanical polishing

Conformational dynamics of aqueous hydrogen peroxide from first principles molecular dynamics simulations

Atomistic mechanisms of chemical mechanical polishing of diamond (1 0 0) in aqueous H2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF)

Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

Atomistic mechanisms of chemical mechanical polishing of diamond (1 0 0) in aqueous H2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF)