Computer Simulation of Stress Distribution in Amorphous SiO2 Thin Films

1997 ◽  
Vol 505 ◽  
Author(s):  
Y. Kogure ◽  
M. Doyama
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Internal Stress ◽  
Amorphous Structure ◽  
Dynamics Simulation ◽  
Atomic Configuration ◽  
Amorphous Sio2

ABSTRACTA molecular dynamics simulation of amorphous SiO2 thin films has been made to investigate the structure and internal stress. The atomic configuration of the amorphous structure is investigated through the radial distribution function and the distribution of Si-O-Si bond angles. Distribution of internal stress through the specimen is evaluated from the volume and the shape of the SiO4 tetrahedron, which is the elementally unit of amorphous SiO2.

Simulation of Structure and Dynamics of Amorphous SiO2

1996 ◽  
Vol 446 ◽  
Author(s):  
Y. Kogure ◽  
M. Doyama
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Amorphous Structure ◽  
Amorphous Sio2 ◽  
Coordination Numbers ◽  
Structure And Dynamics ◽  
External Stresses

AbstractA molecular dynamics computer simulation of amorphous SiO2 has been made to investigate the structure and dynamics. The effects of the external stresses on the amorphous structure were investigated through the radial distribution function, the distribution of Si‐O‐Si bond angles, and the distribution of coordination numbers.

The Study on Young's Modulus of Multilayered Cu/Ni Multilayered Nano Thin Films by Molecular Dynamics Simulation

2014 ◽  
Vol 513-517 ◽  
pp. 113-116
Author(s):  
Jen Ching Huang ◽  
Fu Jen Cheng ◽  
Chun Song Yang
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Strain Rate ◽  
Young’S Modulus ◽  
Potential Function ◽  
Dynamics Simulation ◽  
System Temperature ◽  
Simulation Results

The Youngs modulus of multilayered nanothin films is an important property. This paper focused to investigate the Youngs Modulus of Multilayered Ni/Cu Multilayered nanoThin Films under different condition by Molecular Dynamics Simulation. The NVT ensemble and COMPASS potential function were employed in the simulation. The multilayered nanothin film contained the Ni and Cu thin films in sequence. From simulation results, it is found that the Youngs modulus of Cu/Ni multilayered nanothin film is different at different lattice orientations, temperatures and strain rate. After experiments, it can be found that the Youngs modulus of multilayered nanothin film in the plane (100) is highest. As thickness of the thin film and system temperature rises, Youngs modulus of multilayered nanothin film is reduced instead. And, the strain rate increases, the Youngs modulus of Cu/Ni multilayered nanothin film will also increase.

scholarly journals Investigation of the effect of Hydroxychloroquine, Remdesivir, Oseltamivir and some home remedies in the light of Molecular Dynamics Simulation

2020 ◽  
Author(s):  
Keka Talukdar
Keyword(s):  
Molecular Dynamics ◽  
Clinical Trial ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Human Cell ◽  
Physical Modeling ◽  
Chemical Species ◽  
Dynamics Simulation ◽  
Spike Protein ◽  
Simulation Based

Modeling and simulation is another way of finding the interaction between different drugs and chemical species with human cell. Preliminary studies before clinical trial involve computer simulation based on the physical modeling so that clinical trial can be made easier. In many aspects of drug developing, simulation is an essential tool. Here molecular dynamics simulation is performed for the interaction of the spike protein of Covid-19 virus and some of the recently used drugs. Also, the effect of caffeine, theanine, nicotine etc on the virus is found by simulation

scholarly journals Computer simulation of complex of lysine dendrigraft with molecules of therapeutic KED peptide

2019 ◽  
Vol 24 ◽  
pp. 02008
Author(s):  
Igor Neelov ◽  
Valerii Bezrodnyi ◽  
Anna Marchenko ◽  
Emil Fatullaev ◽  
Sofia Miktaniuk
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Complex Formation ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Stable Complex ◽  
Target Organs ◽  
Therapeutic Peptides ◽  
Drug And Gene Delivery

Lysine dendrimers and dendrigrafts are often used in biomedicine for drug and gene delivery to different target organs or cells. In present paper the possibility of complex formation by lysine dendrigraft and 16 molecules of therapeutic KED peptide was investigated using molecular dynamics simulation method. A system containing of one dendrigraftt and 16 KED peptides in water were studied. It was shown that stable complex consisting of the dendrigraft and the peptide molecules formed and structure of this complex was studied. Similar complexes could be used in future for delivery of other therapeutic peptides to target organs.

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