Conformational Properties of PAMAM Dendrimers Adsorbed on the Gold Surface Studied by Molecular Dynamics Simulation

2019 ◽  
Vol 123 (36) ◽  
pp. 22603-22613 ◽  
Author(s):  
Pawel Wolski ◽  
Tomasz Panczyk
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gold Surface ◽  
Pamam Dendrimers ◽  
Dynamics Simulation ◽  
Conformational Properties

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.

Conformational and Dynamic Properties of Polymer Loops and Their Mixtures at an Impenetrable Interface

1996 ◽  
Vol 463 ◽  
Author(s):  
H. S. Gulati ◽  
D. C. Driscoll ◽  
R. L. Jones ◽  
R. J. Spontak ◽  
C. K. Hall
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamic Properties ◽  
Relaxation Behavior ◽  
Dynamics Simulation ◽  
Dynamic Relaxation ◽  
Conformational Properties ◽  
Fluctuation Method ◽  
Bond Fluctuation ◽  
The Individual

ABSTRACTIn this study we investigate the equilibrium conformational properties and dynamic relaxation behavior of polymer loops grafted at an interface using the discontinuous molecular dynamics simulation technique. Differences and similarities between the structural and dynamic properties of polymer loops and tails are identified. The conformational properties of mixtures of polymers loops and tails are also studied using the bond-fluctuation method. The effect of mixture composition on the conformational properties of the individual components in the mixture is discussed.

Molecular-dynamics simulation of structural and conformational properties of poly(propylene oxide)

2000 ◽  
Vol 112 (23) ◽  
pp. 10669-10679 ◽  
Author(s):  
Peter Ahlström ◽  
Oleg Borodin ◽  
Göran Wahnström ◽  
Erik J. W. Wensink ◽  
Patrik Carlsson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Propylene Oxide ◽  
Dynamics Simulation ◽  
Conformational Properties ◽  
Poly Propylene

Molecular dynamics simulation of ds-DNA on a gold surface at low surface coverage

2009 ◽  
Vol 1177 ◽  
Author(s):  
One-Sun Lee ◽  
George C. Schatz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Tilt Angle ◽  
Surface Coverage ◽  
High Surface ◽  
Gold Surface ◽  
Dynamics Simulation ◽  
Dna Conformation ◽  
Molecular Dynamics Methods ◽  
Dna Strand

AbstractMolecular dynamics methods have been used to study the conformation of ds-DNA on a gold surface for low surface coverage at the atomistic level. Each ds-DNA strand, which is attached to the [111] surface of gold with a -S(CH2)6- linker, is found to be nearly perpendicular to the surface and maintaining the Watson-Crick B-DNA conformation. The tilt angle between the ds-DNA and an axis normal to the gold surface is 7.3 (+/-) 2.2 degree. The concentration of counterions around the ds-DNA is increased by a factor of 1.8 relative to the bulk, which is significantly lower than in our previous simulations of ds-DNA at high surface coverage.

Molecular Dynamics Simulation of the Effects of Energetic Cluster Ion Impact on Solid Surface

1993 ◽  
Vol 316 ◽  
Author(s):  
Z. Insepov ◽  
M. Sosnowski ◽  
G. H. Takaoka ◽  
I. Yamada
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gold Surface ◽  
High Energy ◽  
Dynamics Simulation ◽  
High Energy Density ◽  
Cluster Bombardment ◽  
Very High Energy ◽  
Ion Impact

ABSTRACTBeams of energetic clusters may provide a unique tool for surface modification. Experimental data on the effects of cluster bombardment are still scarce but Molecular Dynamics Simulation may help guide the research in most promising directions. We modeled Ar cluster impact on gold surface and compared the calculated sputtering yield with the available experimental data at 30 keV. The results confirm the uniqueness of cluster impacts characterized by deposition of very high energy density at the surface.

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