Morphology control of 3-nitro-1,2,4-triazole-5-one (NTO) by molecular dynamics simulation

CrystEngComm ◽  
2018 ◽  
Vol 20 (40) ◽  
pp. 6252-6260 ◽  
Author(s):  
Jing Li ◽  
Shaohua Jin ◽  
Guanchao Lan ◽  
Xiao Ma ◽  
Jian Ruan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Morphology Control ◽  
Simulation Method ◽  
Energy Model ◽  
Dynamics Simulation ◽  
Water Effect ◽  
Ethanol Effect ◽  
Attachment Energy

The vacuum, water-effect and ethanol-effect morphology of 3-nitro-1,2,4-triazole-5-one (NTO) is simulated using the attachment energy model by the molecular dynamics (MD) simulation method.

A Study on Surface Friction on Gold Substrate With 2D Molecular Dynamics Simulation

2008 ◽  
Author(s):  
Hualong Yu ◽  
Q. Jane Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Surface Friction ◽  
Gold Surface ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Gold Substrate ◽  
Simulation Results

This paper reports a study on the contact and friction between a gold surface and a rigid tip with a two-dimensional (2D) classical Molecular Dynamics (MD) simulation method. A multiscale method is used in the MD simulation. The MD simulation results are compared with the Hertzian cylindrical contact results. A criterion for the transition from surface sliding to surface scratching is also discussed with the assistance of stress analyses.

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

Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (48) ◽  
pp. 7507-7518 ◽  
Author(s):  
Soroush Ahmadi ◽  
Yuanyi Wu ◽  
Sohrab Rohani
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Potassium Chloride ◽  
Homogeneous Nucleation ◽  
Md Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation

Molecular dynamics (MD) simulation is used to investigate the mechanism of crystal nucleation of potassium chloride (KCl) in a supersaturated aqueous solution at 293 K and 1 atm.

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.

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