Small system size artifacts in the molecular dynamics simulation of homogeneous crystal nucleation in supercooled atomic liquids

1986 ◽  
Vol 90 (8) ◽  
pp. 1585-1589 ◽  
Author(s):  
J. Dana Honeycutt ◽  
Hans C. Andersen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
System Size ◽  
Crystal Nucleation ◽  
Dynamics Simulation ◽  
Small System ◽  
Atomic Liquids ◽  
Homogeneous Crystal

scholarly journals Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene

2013 ◽  
Vol 46 (11) ◽  
pp. 4723-4733 ◽  
Author(s):  
Peng Yi ◽  
C. Rebecca Locker ◽  
Gregory C. Rutledge
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation ◽  
Homogeneous Crystal

Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (48) ◽  
pp. 7507-7518 ◽  
Author(s):  
Soroush Ahmadi ◽  
Yuanyi Wu ◽  
Sohrab Rohani
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Potassium Chloride ◽  
Homogeneous Nucleation ◽  
Md Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation

Molecular dynamics (MD) simulation is used to investigate the mechanism of crystal nucleation of potassium chloride (KCl) in a supersaturated aqueous solution at 293 K and 1 atm.

PARALLELIZATION OF A MOLECULAR DYNAMICS SIMULATION OF AN ION-SURFACE COLLISION SYSTEM: Ar–Ni(100)

2005 ◽  
Vol 16 (06) ◽  
pp. 969-990 ◽  
Author(s):  
MURAT ATİŞ ◽  
CEM ÖZDOĞAN ◽  
ZİYA B. GÜVENÇ
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
System Size ◽  
Dynamics Simulation ◽  
Collision System ◽  
Surface Collision ◽  
Speed Up ◽  
Parallel Molecular Dynamics ◽  
Physical Quantities ◽  
Full Simulation

Parallel molecular dynamics simulation study of the ion-surface collision system is reported. A sequential molecular dynamics simulation program is converted into a parallel code utilizing the concept of parallel virtual machine (PVM). An effective and favorable algorithm is developed. Our parallelization of the algorithm shows that it is more efficient because of the optimal pair listing, linear scaling, and constant behavior of the internode communications. The code is tested in a distributed memory system consisting of a cluster of eight PCs that run under Linux (Debian 2.4.20 kernel). Our results on the collision system are discussed based on the speed up, efficiency and the system size. Furthermore, the code is used for a full simulation of the Ar–Ni (100) collision system and calculated physical quantities are presented.

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