scholarly journals Communication: Constant uncertainty molecular dynamics: A simple and efficient algorithm to incorporate quantum nature into a real-time molecular dynamics simulation

2016 ◽  
Vol 145 (17) ◽  
pp. 171101 ◽  
Author(s):  
Taisuke Hasegawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Real Time ◽  
Efficient Algorithm ◽  
Dynamics Simulation ◽  
Quantum Nature

SIMPLE AND EFFICIENT ALGORITHM FOR LARGE SCALE MOLECULAR DYNAMICS SIMULATION IN HARD DISK SYSTEM

1999 ◽  
Vol 10 (07) ◽  
pp. 1281-1293 ◽  
Author(s):  
MASAHARU ISOBE
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Efficient Algorithm ◽  
Large Scale ◽  
Particle System ◽  
Hard Disk ◽  
Dynamics Simulation ◽  
Space System ◽  
Disk System ◽  
Analysis Of Algorithm

A simple and efficient algorithm of the molecular-dynamics simulation of the hard disk system based on the Event-Driven method is developed. From the analysis of algorithm, the complexity is [Formula: see text] per 1 event, and the constant coefficient of the complexity is smaller than conventional efficient algorithm based on the concept of Cell-Crossing Event. The maximum performance of more than 460 millions of collisions per CPU-hour on the Alpha600 compatible in a 2500 particle system is achieved. An extension to the infinite-space system based on this algorithm is also proposed.

Molecular Dynamics Simulation of Adsorption Process of Anti-Corrosion Additives on Copper and Oxidized Copper Surfaces

2018 ◽  
Author(s):  
Kohei Nishikawa ◽  
Hirotoshi Akiyama ◽  
Kazuhiro Yagishita ◽  
Hitoshi Washizu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Real Time ◽  
Metal Surface ◽  
Adsorption Process ◽  
Molecular Level ◽  
Dynamics Simulation ◽  
Copper Corrosion ◽  
Copper Surfaces ◽  
Level 2

Newly formed metal surface is often unstable and becomes stable when it is terminated with another molecule, but the original color and properties may be diminished when it is covered with oxygen or gasses in atmosphere. Anti-copper-corrosion additives adsorb onto the surface of copper and it is used in order to prevent this phenomena and save copper’s color and properties [1]. There are few molecule findings about anti-copper-corrosion additive, however, and the mechanism of adsorbtion onto the surface of cupper and prevent corrosion. Recently, real-time instrumentation technique using Otto-SPR was proposed, and it is becoming possible to observe how additives adsorb onto the surface in molecular level [2].

Sign in / Sign up

Export Citation Format

Share Document