Equilibrium structure and dynamics of organic crystals by Monte Carlo simulation: critical assessment of force fields and comparison with static packing analysis

2013 ◽  
Vol 37 (7) ◽  
pp. 2110 ◽  
Author(s):  
Angelo Gavezzotti
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Force Fields ◽  
Equilibrium Structure ◽  
Critical Assessment ◽  
Organic Crystals ◽  
Structure And Dynamics ◽  
Packing Analysis

Monte Carlo simulation of chlorine adsorbed on graphite

1988 ◽  
Vol 66 (4) ◽  
pp. 955-962 ◽  
Author(s):  
Soong-Hyuck Suh ◽  
Seamus F. O'Shea
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Basal Plane ◽  
Thermodynamic Data ◽  
Molecular Chlorine ◽  
Monte Carlo Calculations ◽  
Structure And Dynamics ◽  
Wide Range ◽  
Do So ◽  
Molecule Surface

Monte Carlo calculations are reported for patches of molecular chlorine adsorbed on the basal plane of graphite. A variety of combinations of intermolecular and molecule–surface potentials have been tested, and the resulting structural predictions cover a wide range of behaviour. None of the combinations employed here can explain the recent experimental observations, but it is clear that at least some could be adjusted to do so. However, the lack of thermodynamic data concerning the interaction between the molecules and the surface presents a major obstacle. Further experiments which give information about the energetics of the system are needed before a definitive account of the structure and dynamics can be given.

scholarly journals Monte Carlo simulation for a gas of hard spheres in d-dimensional space: Equilibrium structure and state equations

2019 ◽  
Vol 65 (2 Jul-Dec) ◽  
pp. 206
Author(s):  
J.M. Borjas-Mayorga ◽  
M.E. Grimaldo-Reyna ◽  
F.J. Almaguer-Martínez ◽  
And O. González-Amezcua ◽  
And J. R. Cantú-González
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Hard Spheres ◽  
Dimensional Space ◽  
Computing Time ◽  
Theoretical Models ◽  
Equilibrium Structure ◽  
State Equations ◽  
Five Dimensions ◽  
Reasonable Computing

In this work, we emphasize that it is possible using a personal computer to perform a MonteCarlo simulations in a reasonable computing time, and find the equilibrium structure of a hardsphere gas for a Euclidean multi-dimensional spaces. We study the properties of equilibrium and determine the equation of state of gas of hard spheres in Euclidean spaces from two to seven dimensions. The results show that the pressure is in agreement with different theoretical models based on virial expansion in spaces from two to five dimensions, also our results are extended for seven dimensions. As expected, it was found that the system of hard spheres loses its structure and the pressure of the system decreases when the dimension of the space increases.

scholarly journals Equilibrium structure of decagonal AlNiCo

2003 ◽  
Vol 805 ◽  
Author(s):  
S. Naidu ◽  
M. Mihalkovič ◽  
M. Widom
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
High Temperature ◽  
Harmonic Functions ◽  
Large Fraction ◽  
Equilibrium Structure ◽  
Specific Model ◽  
Quasicrystalline Phase ◽  
Extended Region ◽  
Atomic Surface

ABSTRACTWe investigate the high temperature decagonal quasicrystalline phase of Al72Ni20Co8 using a quasilattice gas Monte-Carlo simulation. To avoid biasing towards a specific model we use an over-dense site list with a large fraction of free sites, permitting the simulation to explore an extended region of perpendicular space. Representing the atomic surface occupancy in a basis of harmonic functions directly reveals the 5-fold symmetric component of our data. Occupancy is examined in physical and perpendicular space.

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