scholarly journals Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard‐Jones fluids

1992 ◽  
Vol 97 (7) ◽  
pp. 5113-5120 ◽  
Author(s):  
G. C. A. M. Mooij ◽  
S. W. De Leeuw ◽  
B. Smit ◽  
C. P. Williams
Keyword(s):  
Molecular Dynamics ◽  
Fluid Mixtures ◽  
Lennard Jones

SIMULATIONS OF GLASS FORMING LIQUIDS: WHAT HAS BEEN LEARNED

1994 ◽  
Vol 05 (02) ◽  
pp. 247-249 ◽  
Author(s):  
RAYMOND D. MOUNTAIN
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Fluid Mixtures ◽  
Glass Forming ◽  
Lennard Jones ◽  
Local Mobility ◽  
Kinetic Transition ◽  
Soft Spheres ◽  
Dynamics Simulations

Molecular dynamics simulations of supercooled fluid mixtures of soft-spheres and of Lennard-Jones particles have revealed the existence of a kinetic transition that occurs above the glass transition temperature. This transition appears to be thermodynamic in origin. It is associated with a change in the local mobility of the particles. The basis for these conclusions is discussed.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

Molecular Dynamics Study of Ion Impact Phenomena and Compressive Stress in Thin Films

1993 ◽  
Vol 317 ◽  
Author(s):  
N.A. Marks ◽  
P. Guan ◽  
D.R. Mckenzie ◽  
B.A. PailThorpe
Keyword(s):  
Molecular Dynamics ◽  
Three Dimensional ◽  
Carbon Films ◽  
Loss Mechanism ◽  
Ion Energy ◽  
Lennard Jones ◽  
Impact Phenomena ◽  
Ion Impact ◽  
Dynamics Simulations ◽  
The Impact

ABSTRACTMolecular dynamics simulations of nickel and carbon have been used to study the phenomena due to ion impact. The nickel and carbon interactions were described using the Lennard-Jones and Stillinger-Weber potentials respectively. The phenomena occurring after the impact of 100 e V to 1 keV ions were studied in the nickel simulations, which were both two and three-dimensional. Supersonic focussed collision sequences (or focusons) were observed, and associated with these focusons were unexpected sonic bow waves, which were a major energy loss mechanism for the focuson. A number of 2D carbon films were grown and the stress in the films as a function of incident ion energy was Measured. With increasing energy the stress changed from tensile to compressive and reached a maximum around 50 eV, in agreement with experiment.

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