Atomistic Simulations of Damage Evolution in Silicon

1999 ◽  
Vol 568 ◽  
Author(s):  
Marius M. Buneat ◽  
Pavel Fastenko ◽  
Scott T. Dunham
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Long Range ◽  
Tight Binding ◽  
Atomistic Simulations ◽  
Spatial Correlations ◽  
Range Interaction ◽  
Lattice Monte Carlo ◽  
Long Range Interactions ◽  
High Doses

ABSTRACTWe have studied the damage annealing process using kinetic lattice Monte Carlo (KLMC) and molecular dynamics (MD) with initial damage distribution from Monte Carlo ion implant simulations. MD calculations find a long range interstitial vacancy interaction, as also seen in previous tight-binding molecular dynamics (TBMD) simulations.1 The influence of the long range interaction as well as the initial spatial correlations present in the implant damage are then analyzed with KLMC in the form of corrections to the +1 model. We find that both long range interactions and the initial spatial correlations are significant at low doses, while the effects disappear at high doses.

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.

Statistical theory of adsorption with long-range interaction

1938 ◽  
Vol 34 (2) ◽  
pp. 238-252 ◽  
Author(s):  
J. S. Wang
Keyword(s):  
Statistical Theory ◽  
Long Range ◽  
Unit Area ◽  
Continuous Distribution ◽  
Lattice Points ◽  
Circular Region ◽  
Range Interaction ◽  
Dipole Interactions ◽  
Long Range Interactions ◽  
Long Range Interaction

The statistical theory of long-range interactions between adsorbed particles on a plane lattice is worked out approximately, by treating in detail the distribution of adsorbed particles among a few sites inside and on the boundary of a circular region, and regarding the distribution outside the circle as uniform and continuous with a density Kθ per unit area, where K is the number of lattice points per unit area and θ is the fraction of surface covered by adsorbed particles. The continuous distribution begins at a distance ρ from the centre of the circle, ρ being determined by the condition that the probability of occupation of a first shell site is equal to the probability θ of occupation of the central site. Using this method, general formulae for the adsorption isotherm and the heat of adsorption are obtained. Numerical applications for dipole interactions and for quadratic and hexagonal lattices are worked out in detail and the case in which the dipole moment varies with θ is discussed.

LONG-RANGE INTERACTIONS IN THE HELICOIDAL DNA DYNAMICS

2013 ◽  
Vol 27 (24) ◽  
pp. 1350143 ◽  
Author(s):  
MIRABEAU SAHA ◽  
TIMOLEON C. KOFANÉ
Keyword(s):  
Rna Polymerase ◽  
Long Range ◽  
Power Law ◽  
Dna Dynamics ◽  
Extended Version ◽  
Range Interaction ◽  
Dna Molecule ◽  
Long Range Interactions ◽  
Long Range Interaction

In this paper, the comparison between power-law long-range interaction and Kac–Baker long-range interaction in the DNA molecule is investigated. This is done by employing an extended version of spin-like model of the DNA molecule with long-range interaction between intra-strand nucleotides and helicoidal coupling between inter-strand nucleotides when an RNA-polymerase binds to the DNA at biological temperature. Results show that LRIs have an undeniable effect on the DNA dynamics and that one is free to use either PLLRI or KBLRI to study DNA behaviors.

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