scholarly journals Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particles

2019 ◽  
Vol 150 (16) ◽  
pp. 164112
Author(s):  
Natalie P. Schieber ◽  
Michael R. Shirts
Keyword(s):  
Molecular Dynamics ◽  
Solid Phase ◽  
Phase Coexistence ◽  
Lennard Jones ◽  
Coexistence Line

Cooperative Premelting Effects on a (110) FCC Surface: A Molecular Dynamics Study

1985 ◽  
Vol 63 ◽  
Author(s):  
V. Rosato ◽  
V. Pontikis ◽  
G. Ciccotti
Keyword(s):  
Molecular Dynamics ◽  
Order Parameter ◽  
Mean Square Displacement ◽  
Excess Energy ◽  
Surface Layers ◽  
Defect Production ◽  
Free Surfaces ◽  
Lennard Jones ◽  
Coexistence Line ◽  
The Mean

ABSTRACTThe thermodynamicaL and structural behavior of a (110) face of a (12–6) Lennard-Jones fcc solid has been investigated by MoLecuLar Dynamics computer simulation on the solid-gas coexistence Line up to a temperature T= 0.94 TM (TM: melting point). We have found evidence for cooperative defect production on free surfaces which Leads to a structural transitiDn above T≈0.7 TM. This transition is studied using as an order parameter the excess energy for surface Layers due to missing bonds parallel to the surface with respect to the bulk. Furthermore we report the vaLues of the mean square displacement for surface and bulk atoms as a function of temperature. Despite their high values at the surface, surface Layers are not molten but only highly disordered above the transition temperature.

scholarly journals Molecular dynamics simulation of CO2hydrates: Prediction of three phase coexistence line

2015 ◽  
Vol 142 (12) ◽  
pp. 124505 ◽  
Author(s):  
J. M. Míguez ◽  
M. M. Conde ◽  
J.-P. Torré ◽  
F. J. Blas ◽  
M. M. Piñeiro ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Phase Coexistence ◽  
Dynamics Simulation ◽  
Three Phase ◽  
Coexistence Line

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.

Proton spin thermometry and molecular dynamics of the liquid crystal PAA in the solid phase

1974 ◽  
Vol 61 (11) ◽  
pp. 4646-4649 ◽  
Author(s):  
R. T. Thompson ◽  
D. W. Kydon ◽  
M. M. Pintar
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Solid Phase ◽  
Proton Spin

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.

scholarly journals The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation

2003 ◽  
Vol 101 (14) ◽  
pp. 2241-2255 ◽  
Author(s):  
E. SANZ ◽  
C. McBRIDE ◽  
C. VEGA
Keyword(s):  
Solid Phase ◽  
Lennard Jones
Sign in / Sign up

Export Citation Format

Share Document