Molecular dynamics study of two dimensional and adsorbed microclusters

1980 ◽  
Vol 72 (8) ◽  
pp. 4562-4568 ◽  
Author(s):  
Mariana Weissmann ◽  
Norah V. Cohan
Keyword(s):  
Molecular Dynamics ◽  
Two Dimensional

Molecular Dynamics Simulations of Shock-Defect Interactions in Two-Dimensional Nonreactive Crystals

1992 ◽  
Vol 296 ◽  
Author(s):  
Robert S. Sinkovits ◽  
Lee Phillips ◽  
Elaine S. Oran ◽  
Jay P. Boris
Keyword(s):  
Molecular Dynamics ◽  
Hexagonal Lattice ◽  
Square Lattice ◽  
Two Dimensional ◽  
Connection Machine ◽  
Defect Sites ◽  
Principal Axes ◽  
Shock Motion ◽  
Defect Interactions ◽  
Dynamics Simulations

AbstractThe interactions of shocks with defects in two-dimensional square and hexagonal lattices of particles interacting through Lennard-Jones potentials are studied using molecular dynamics. In perfect lattices at zero temperature, shocks directed along one of the principal axes propagate through the crystal causing no permanent disruption. Vacancies, interstitials, and to a lesser degree, massive defects are all effective at converting directed shock motion into thermalized two-dimensional motion. Measures of lattice disruption quantitatively describe the effects of the different defects. The square lattice is unstable at nonzero temperatures, as shown by its tendency upon impact to reorganize into the lower-energy hexagonal state. This transition also occurs in the disordered region associated with the shock-defect interaction. The hexagonal lattice can be made arbitrarily stable even for shock-vacancy interactions through appropriate choice of potential parameters. In reactive crystals, these defect sites may be responsible for the onset of detonation. All calculations are performed using a program optimized for the massively parallel Connection Machine.

Conformation of deltorphin-II in membrane environment studied by two-dimensional NMR spectroscopy and molecular dynamics calculations

1993 ◽  
Vol 212 (1) ◽  
pp. 185-191 ◽  
Author(s):  
Yasunori OHNO ◽  
Motozumi SEGAWA ◽  
Hirofumi OHISHI ◽  
Mitsunobu DOI ◽  
Kunihiro KITAMURA ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Two Dimensional ◽  
Molecular Dynamics Calculations ◽  
Deltorphin Ii

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

2022 ◽  
Author(s):  
Bharti bharti ◽  
Debabrata Deb
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Two Dimensional ◽  
One Dimensional ◽  
The One ◽  
Dynamics Simulations

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

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