scholarly journals Formation mechanism of conduction path in titanium dioxide with Ti-interstitials-doped: Car–Parrinello molecular dynamics

2017 ◽  
Author(s):  
Jianfeng Yang ◽  
Lei Li ◽  
Wenshi Li ◽  
Lingfeng Mao
Keyword(s):  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Formation Mechanism ◽  
Conduction Path

scholarly journals Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 28121-28129 ◽  
Author(s):  
Yanan Xu ◽  
Mingchao Wang ◽  
Ning Hu ◽  
John Bell ◽  
Cheng Yan
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Tio2 Nanotubes ◽  
Amorphous Tio2 ◽  
Dynamics Simulations

The mechanical properties of titanium dioxide (TiO2) nanotubes are studied based on molecular dynamics simulations.

scholarly journals Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study

RSC Advances ◽  
2018 ◽  
Vol 8 (23) ◽  
pp. 13008-13017 ◽  
Author(s):  
Jun Liu ◽  
Haixiao Wan ◽  
Huanhuan Zhou ◽  
Yancong Feng ◽  
Liqun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Bound Rubber ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

The formation mechanism of the bound rubber in elastomer nanocomposites using the coarse-grained molecular-dynamics simulations.

Photoluminescent organic polymer nanofilms formed in water through a self-assembly formation mechanism

2019 ◽  
Vol 7 (11) ◽  
pp. 3286-3293 ◽  
Author(s):  
Baoxi Feng ◽  
Zhen Xu ◽  
Jiayu Wang ◽  
Fei Feng ◽  
Lin Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Real Time ◽  
Formation Mechanism ◽  
Self Assembly ◽  
Organic Polymer ◽  
Assembly Mechanism ◽  
Real Time Visualization ◽  
Dynamics Simulations

A self-assembly mechanism is demonstrated for the formation of polymer nanofilms based on real-time visualization and molecular dynamics simulations.

scholarly journals Formation of Dislocations in the Growth of Silicon along Different Crystallographic Directions—A Molecular Dynamics Study

Crystals ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 346 ◽  
Author(s):  
Naigen Zhou ◽  
Xiuqin Wei ◽  
Lang Zhou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Atomic Interaction ◽  
Seed Crystals ◽  
Dynamics Simulations ◽  
Dislocation Formation

Molecular dynamics simulations of the seeded solidification of silicon along <100>, <110>, <111> and <112> directions have been carried out. The Tersoff potential is adopted for computing atomic interaction. The control of uniaxial strains in the seed crystals is enabled in the simulations. The results show that the dislocation forms stochastically at the crystal/melt interface, with the highest probability of the formation in <111> growth, which agrees with the prediction from a previously proposed twinning-associated dislocation formation mechanism. Applications of the strains within a certain range are found to inhibit the {111}-twinning-associated dislocation formation, while beyond this range they are found to induce dislocation formation by different mechanisms.

scholarly journals An Atomistic Molecular Dynamics Study of Titanium Dioxide Adhesion to Lipid Bilayers

Langmuir ◽  
2020 ◽  
Vol 36 (4) ◽  
pp. 1043-1052 ◽  
Author(s):  
Michelle P. Aranha ◽  
Dibyendu Mukherjee ◽  
Loukas Petridis ◽  
Bamin Khomami
Keyword(s):  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Lipid Bilayers

Insight into the formation and permeability of ionic liquid unilamellar vesicles by molecular dynamics simulation

Soft Matter ◽  
2020 ◽  
Vol 16 (10) ◽  
pp. 2605-2610 ◽  
Author(s):  
Kun Jiang ◽  
Xiaomin Liu ◽  
Hongyan He ◽  
Jianji Wang ◽  
Suojiang Zhang
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Formation Mechanism ◽  
Dynamics Simulation ◽  
Unilamellar Vesicles ◽  
Insight Into

The formation mechanism and permeability properties of [C12mim][Sal] vesicles are investigated by molecular dynamics simulation.

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