Molecular Dynamics Simulation of Nanoindentation on Diamond Crystal [100] Surface

2011 ◽  
Vol 399-401 ◽  
pp. 751-759
Author(s):  
Jian Liu ◽  
Jin Xing Kong ◽  
Da Jiang Lei ◽  
Ya Lin Zhang ◽  
Hai Feng Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Distortion ◽  
Diamond Crystal ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Bond Breaking ◽  
Light Load ◽  
Structure Changes

The nanoindentation of diamond crystal [100] surface is studied in this paper, by using molecular dynamics simulation method and Tersoff potential. The total number of atoms in the model is exceed to 2,000,000. The crystal structure changes and the bond formations of C atoms under pressure load are analyzed. A light load causes lattice distortion but cannot cause bond breaking or hybridization transition from sp3 to sp2. When the load is enough heavy, the energy be imposed on the workpiece will beyond the range of lattice distortion, which can cause bond break and hybridization transition from sp3 to sp2.

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation

Multiscale flow characteristics of droplet spreading with microgravity conditions

2019 ◽  
Vol 97 (8) ◽  
pp. 869-874
Author(s):  
Xue-Qing Chen ◽  
Lei Tong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid Wall ◽  
Gold Surface ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Contact Radius ◽  
Droplet Spreading ◽  
Fast Spreading ◽  
Slow Spreading

In this paper, mesoscopic lattice–Boltzmann method (LBM) and microscopic molecular dynamics simulation method were used to simulate droplet dynamic wetting under microgravity. In terms of LBM, the wetting process of a droplet on a solid wall surface was simulated by introducing the fluid–fluid and solid–fluid interactions. In terms of molecular dynamics simulation, the spreading process of water on gold surface was simulated. Calculation results showed that two kinds of calculation methods were based on the microscopic molecular theory or mesoscopic kinetics theory, and such models could effectively overcome the contact line paradox issue, which results from the macro-continuum assumption and non-slip boundary condition assumption. The spreading exhibits two-stage behavior: fast spreading and slow spreading stages. For the two simulation methods, the ratio of fast spreading stage duration to slow spreading duration, spreading capacity (equilibrium contact radius/initial radius), and the spreading exponent of the rapid stage were very close. However, the predictive spreading index of the slow spreading stage was different, owing to the different spreading mechanisms between meso- and nanoscales.

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.

Molecular Dynamics Simulation of Relaxation and Local Structure Change of a Molten Cu135 Cluster during Rapidly Quenching

2011 ◽  
Vol 694 ◽  
pp. 908-913 ◽  
Author(s):  
S.N Xu ◽  
N. He ◽  
L. Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Local Structure ◽  
Average Energy ◽  
Dynamics Simulation ◽  
Relaxation Processes ◽  
Quenching Temperature ◽  
Embedded Atom ◽  
Structure Changes ◽  
Β Relaxation

Relaxation and local structure changes of a molten Cu135 cluster have been studied by molecular dynamics simulation using embedded atom method when the cluster is rapidly quenched to 700K, 600K, 500K, 400K, 300K, 200K, and 100K. With decreasing quenching temperature, details of energy evolvement and relaxation are analyzed. The simulation results show that the final structures are molten at 700K, like-icosahedral geometry at 600K-200K, non-crystal at 100K. The average energy of atoms is the lowest at 500K, and in the relaxation has abrupt increase at 25,135 and 42ps separately at 400K, 300K, and 200K. The simulation reveals that the quenching temperature has great affect on the relaxation processes of the Cu135 cluster after β relaxation region.

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