scholarly journals Molecular dynamics simulations of aqueous urea solutions: Study of dimer stability and solution structure, and calculation of the total nitrogen radial distribution function GN(r)

1993 ◽  
Vol 98 (2) ◽  
pp. 1422-1427 ◽  
Author(s):  
E. S. Boek ◽  
W. J. Briels
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulations ◽  
Radial Distribution Function ◽  
Total Nitrogen ◽  
Radial Distribution ◽  
Solution Structure ◽  
Aqueous Urea ◽  
Dynamics Simulations

Reconciliation of the microcrystalline and the continuous random network model for amorphous semiconductors

2000 ◽  
Vol 638 ◽  
Author(s):  
J.K. Bording ◽  
J. Tafto
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulations ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Volume Fraction ◽  
Random Network ◽  
Amorphous Material ◽  
Dynamics Simulations ◽  
Continuous Random Network

AbstractWe show by molecular dynamics simulations, that the radial distribution function of an amorphous material does not change significantly by introducing a considerable volume fraction of nanocrystals. The nanocrystals, embedded in a continuous random network, ensure a certain degree of medium range order in the amorphous material. Our simulations, which are on germanium, show that microcrystals smaller than 2 nm can comprise at least 20 % of the volume without significantly changing the radial distribution function from that of pure continuous random network. By increasing the size of the crystals, without altering the crystal to amorphous volume ratio, the radial distribution changes. The molecular dynamics simulations show that the nanocrystals are unchanged at low temperature. At higher temperature the mobility and critical size of the grains increase, transforming the sub-critical crystalline grains into the surrounding continuous random network matrix.

scholarly journals Universal self-assembly of one-component three-dimensional dodecagonal quasicrystals

Soft Matter ◽  
2017 ◽  
Vol 13 (29) ◽  
pp. 5076-5082 ◽  
Author(s):  
Roman Ryltsev ◽  
Nikolay Chtchelkatchev
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulations ◽  
Radial Distribution Function ◽  
Self Assembly ◽  
Three Dimensional ◽  
Analytical Continuation ◽  
Length Scale ◽  
Component Systems ◽  
Dynamics Simulations

Using molecular dynamics simulations and new method based on numerical analytical continuation of the radial distribution function, we find universal criterion for dodecagonal quasicrystal formation in one-component systems with two-length-scale potentials.

scholarly journals Distribution function of the ion microscopic field in strongly coupled ultracold plasma: Molecular dynamics simulations

2021 ◽  
Vol 1787 (1) ◽  
pp. 012045
Author(s):  
A A Bobrov ◽  
S Ya Bronin ◽  
A B Klyarfeld ◽  
D S Korchagin ◽  
B B Zelener ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulations ◽  
Strongly Coupled ◽  
Microscopic Field ◽  
Ultracold Plasma ◽  
Dynamics Simulations

Effect of Substrate Temperature and Incident Energy for Alloyzation of Co onto Cu(001) Substrate

2008 ◽  
Vol 47-50 ◽  
pp. 375-378 ◽  
Author(s):  
Zheng Han Hong ◽  
Shun Fa Hwang ◽  
Te Hua Fang
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Substrate Temperature ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Incident Energy

The mixing situation of Co atoms implanting onto Cu(001) substrate is investigated with regard to incident energy and substrate temperature by molecular dynamics. The results indicate that higher substrate temperature and/or incident energy will result in higher intermixing between the incident atoms and the substrate atoms. Furthermore, the value of the first peak of the radial distribution function (RDF) becomes lower and wider for the Co-Cu system as the substrate temperature and/or incident energy are increased.

Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations

2021 ◽  
Author(s):  
Xue-Qi Lv ◽  
Xiong-Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Distribution Function ◽  
Potential Energy ◽  
Density Distribution ◽  
Molecular Dynamics Simulations ◽  
Regional Research ◽  
Melting Temperatures ◽  
Essential Step ◽  
Dynamics Simulations

Abstract The melting at the magnesium/aluminum (Mg/Al) interface is an essential step during the fabrications of Mg-Al structural materials and biomaterials. We carried out molecular dynamics simulations on the melting at the Mg/Al interface in a Mg-Al-Mg nanolayer via analyzing the changes of average atomic potential energy, Lindemann index, heat capacity, atomic density distribution and radial distribution function with temperature. The melting temperatures (T m) of the nanolayer and the slabs near the interface are significantly sensitive to the heating rate (v h) over the range of v h≤4.0 K/ps. The distance (d) range in which the interface affects the melting of the slabs is predicted to be (-98.2, 89.9) Å at v h→0, if the interface is put at d=0 and Mg (Al) is located at the left (right) side of the interface. The (T m) of the Mg (Al) slab just near the interface (e.g., d=4.0 Å) is predicted to be 926.8 K (926.6 K) at v h→0, with 36.9 K (37.1 K) below 963.7 K for the nanolayer. These results highlight the importance of regional research on the melting at an interface in the nanolayers consisting of two different metals.

Androctonin, a Novel Antimicrobial Peptide from ScorpionAndroctonus Australis: Solution Structure and Molecular Dynamics Simulations in the Presence of a Lipid Monolayer

1999 ◽  
Vol 17 (2) ◽  
pp. 367-380 ◽  
Author(s):  
Nicolas Mandard ◽  
Denise Sy ◽  
Corinne Maufrais ◽  
Jean-Marc Bonmatin ◽  
Philippe Bulet ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Antimicrobial Peptide ◽  
Molecular Dynamics Simulations ◽  
Solution Structure ◽  
Lipid Monolayer ◽  
Dynamics Simulations
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