scholarly journals Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2 nanoparticles: implications for proton-transfer reactions

Nanoscale ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 4151-4166 ◽  
Author(s):  
Federico A. Soria ◽  
Cristiana Di Valentin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Proton Transfer ◽  
Tio2 Nanoparticles ◽  
Dynamics Simulation ◽  
Transfer Reactions ◽  
Reactive Molecular Dynamics ◽  
Hydration Shells ◽  
Proton Transfer Reactions ◽  
Dynamics Simulations

Mechanisms of proton transfer reactions at the interface between realistic TiO2 nanoparticles and water by reactive molecular dynamics simulation.

scholarly journals 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 ◽  
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.

Initial Stages of Sintering of TiO2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations

2000 ◽  
Vol 634 ◽  
Author(s):  
Shuji Ogata ◽  
Hiroshi Iyetomi ◽  
Kenji Tsuruta ◽  
Fuyuki Shimojo ◽  
Aiichiro Nakano ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Tio2 Nanoparticles ◽  
Dynamics Simulation ◽  
Neck Formation ◽  
Variable Charge ◽  
Anatase Nanoparticles ◽  
Sintering Mechanisms ◽  
Dynamics Simulations

ABSTRACTVariable-charge molecular dynamics simulation of 32 TiO2-nanoparticles with diameter 60Å is performed for 40 ps at 1 GPa and 1,400 K for both rutile and anatase phases, to investigate their phase-dependent sintering mechanisms. In the rutile case, the nanoparticles rotate around their centers during the first 20 ps. Varying degrees of neck formation between neighboring rutile-nanoparticles are found at ∼ 40 ps. In the anatase case, the nanoparticles maintain their original orientations. Similar degrees of neck formation are observed at contacting regions of the anatase nanoparticles.

Atomistics of the lithiation of oxidized silicon (SiOx) nanowires in reactive molecular dynamics simulations

2016 ◽  
Vol 18 (47) ◽  
pp. 32078-32086 ◽  
Author(s):  
Hyun Jung ◽  
Byung Chul Yeo ◽  
Kwang-Ryeol Lee ◽  
Sang Soo Han
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Silicon Oxides ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

The atomistic lithiation mechanism of silicon oxides (SiOx) is clarified using the ReaxFF reactive molecular dynamics simulation.

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