Computer Simulation of Surface Diffusion of Silicon and Carbon Adatoms on SiC(001)

1996 ◽  
Vol 423 ◽  
Author(s):  
Q. A. Bhatti ◽  
G. J. Moran ◽  
C. C. Matthai
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Surface Diffusion ◽  
High Temperatures ◽  
Diffusion Constant ◽  
Temperature Dependent ◽  
Adatom Diffusion ◽  
Diffusion Paths ◽  
Dynamics Simulations

AbstractWe have performed molecular dynamics simulations of adatom diffusion on the SiC(001) surface and found that the barriers for carbon adatoms is less than that for silicon adatoms. The diffusion paths were also found to be temperature dependent and at high temperatures the adatom diffusion constant was found to of the order of 10−5 cm2 s−1.

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

2021 ◽  
pp. 1-9
Author(s):  
Mahendera Kumar Meena ◽  
Durgesh Kumar ◽  
Kamlesh Kumari ◽  
Nagendra Kumar Kaushik ◽  
Rammapa Venkatesh Kumar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations

2019 ◽  
Vol 151 (4) ◽  
pp. 045102 ◽  
Author(s):  
Takashi Kato ◽  
Ken Schäfer ◽  
Stefan Jaschonek ◽  
Jürgen Gauss ◽  
Gregor Diezemann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

Conformational and aggregation properties of PffBT4T polymers: atomistic insight into the impact of alkyl-chain branching positions

2019 ◽  
Vol 7 (45) ◽  
pp. 14198-14204
Author(s):  
Lu Ning ◽  
Guangchao Han ◽  
Yuanping Yi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Alkyl Chain ◽  
Temperature Dependent ◽  
Chain Branching ◽  
Alkyl Chains ◽  
Dynamics Simulations ◽  
The Impact ◽  
Insight Into

The impact of the branching positions of alkyl chains on temperature dependent aggregation is rationalized by atomistic molecular dynamics simulations.

Crystallization in Nano-Confinement Seeded by a Nanocrystal: A Molecular Dynamics Study

2014 ◽  
Author(s):  
Heng Pan ◽  
Costas Grigoropoulos
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Crystallization Temperature ◽  
Crystal Orientation ◽  
Thomson Effect ◽  
Sphere Model ◽  
Dynamics Simulations ◽  
Gold Nanocrystal ◽  
Seeded Crystallization

Seeded crystallization and solidification in nanoscale confinement volumes has become an important and complex topic in nanomanufacturing. Due to the complexity and limitations in observing nanoscale crystallization, computer simulation can provide valuable details for supporting and interpreting experimental observations. In this article, seeded crystallization from nano-confined liquid, as represented by the crystallization of a suspended gold nano-droplet seeded by a pre-existing gold nanocrystal seed, was investigated using molecular dynamics simulations in canonical (NVT) ensemble. We found that the crystallization temperature depends on nano-confinement volume, crystal orientation and seed size as explained by classical two-sphere model and Gibbs-Thomson effect.

Schwarzites to schwarzynes: A new class of superdeformable materials

MRS Advances ◽  
2020 ◽  
Vol 5 (37-38) ◽  
pp. 1947-1954
Author(s):  
Eliezer Fernando Oliveira ◽  
Douglas Soares Galvao
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Elastic Properties ◽  
High Temperatures ◽  
Preliminary Results ◽  
New Class ◽  
Elastic Regime ◽  
Dynamics Simulations

AbstractIn this work, we have investigated the structural and mechanical properties of a new class of soft and superelastic materials, called schwarzynes. These materials are obtained by inserting sp carbon atoms (acetylenic groups) into the schwarzite framework. Using fully atomistic molecular dynamics simulations with the AIREBO force field, our results show that schwarzynes are stable materials up to high temperatures (1000K). Schwarzynes exhibit a very wide elastic regime, some of them up to 70% strain without structural fractures. Our preliminary results show that the elastic properties can be easily engineered by tuning the number of acetylenic groups and the crystallographic directions where they are inserted.

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