Molecular Dynamics Simulations with Long-Range Interactions

2013 ◽  
pp. 141-154
Author(s):  
Johannes Roth ◽  
Philipp Beck ◽  
Peter Brommer ◽  
Andreas Chatzopoulos ◽  
Franz Gähler ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Long Range Interactions ◽  
Dynamics Simulations

Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study

2015 ◽  
Vol 17 (25) ◽  
pp. 16443-16453 ◽  
Author(s):  
Valentina Migliorati ◽  
Alessandra Serva ◽  
Giuliana Aquilanti ◽  
Sakura Pascarelli ◽  
Paola D'Angelo
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Exafs Spectroscopy ◽  
Local Order ◽  
Long Range Correlations ◽  
Long Range Interactions ◽  
Dynamics Simulations

EXAFS spectroscopy and molecular dynamics simulations have been combined to unveil the effect of the cation and anion nature on the local order and long range interactions of imidazolium halide ionic liquids.

Mapping Long-Range Interactions in α-Synuclein using Spin-Label NMR and Ensemble Molecular Dynamics Simulations

2005 ◽  
Vol 127 (2) ◽  
pp. 476-477 ◽  
Author(s):  
Matthew M. Dedmon ◽  
Kresten Lindorff-Larsen ◽  
John Christodoulou ◽  
Michele Vendruscolo ◽  
Christopher M. Dobson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Spin Label ◽  
Long Range Interactions ◽  
Dynamics Simulations

scholarly journals Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions

1991 ◽  
Vol 6 (1-3) ◽  
pp. 121-142 ◽  
Author(s):  
H. Grubmüller ◽  
H. Heller ◽  
A. Windemuth ◽  
K. Schulten
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Long Range Interactions ◽  
Dynamics Simulations

scholarly journals Insights into Correlated Motions and Long-Range Interactions in CheY Derived from Molecular Dynamics Simulations

2007 ◽  
Vol 92 (6) ◽  
pp. 2062-2079 ◽  
Author(s):  
Michael H. Knaggs ◽  
Freddie R. Salsbury ◽  
Marshall Hall Edgell ◽  
Jacquelyn S. Fetrow
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Correlated Motions ◽  
Long Range Interactions ◽  
Dynamics Simulations

Lipid Bilayers Driven to a Wrong Lane in Molecular Dynamics Simulations by Subtle Changes in Long-Range Electrostatic Interactions

2004 ◽  
Vol 108 (14) ◽  
pp. 4485-4494 ◽  
Author(s):  
Michael Patra ◽  
Mikko Karttunen ◽  
Marja T. Hyvönen ◽  
Emma Falck ◽  
Ilpo Vattulainen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Dynamics Simulations

Atomic Migration in Bulk and Thin Film L10 Alloys: Experiments and Molecular Dynamics Simulations

2007 ◽  
Vol 263 ◽  
pp. 41-50 ◽  
Author(s):  
Veronique Pierron-Bohnes ◽  
R.V.P. Montsouka ◽  
Christine Goyhenex ◽  
T. Mehaddene ◽  
Leila Messad ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Range Order ◽  
Magnetic Storage ◽  
Thermodynamic Quantities ◽  
Long Range Order ◽  
Tight Binding Approximation ◽  
Densities Of States ◽  
Dynamics Simulations

Ferromagnetic L10 ordered alloys are extensively studied nowadays as good candidates for high density magnetic storage media due to their high magnetic anisotropy, related to their chemical order anisotropy. Epitaxial thin bilayers NiPt/FePt/MgO(001) have been grown at 700 K and annealed at 800 K and 900 K. At 800 K, the L10 long-range order increases without measurable interdiffusion. At 900 K, the interdiffusion takes place without destroying the L10 long-range order. This surprising observation can be explained by different diffusion mechanisms that are energetically compared using molecular dynamics simulations in CoPt in the second moment tight binding approximation. In addition, the frequencies of the normal modes of vibration have been measured in FePd, CoPt and FePt single crystals using inelastic neutron scattering. The measurements were performed in the L10 ordered structure at 300 K. From a Born-von Karman fit, we have calculated the phonon densities of states. The migration energies in the 3 systems have been estimated using the model developed by Schober et al. (1981). The phonon densities of states have also been used to calculate several thermodynamic quantities as the vibration entropy and the Debye temperature.

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