Solid-phase nucleation free-energy barriers in truncated cubes: interplay of localized orientational order and facet alignment

Soft Matter ◽  
2018 ◽  
Vol 14 (11) ◽  
pp. 1996-2005 ◽  
Author(s):  
Abhishek K. Sharma ◽  
Vikram Thapar ◽  
Fernando A. Escobedo
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Orientational Order ◽  
Umbrella Sampling ◽  
Isotropic Phase ◽  
Energy Barriers ◽  
Ordered Phases ◽  
Phase Nucleation

The nucleation of ordered phases from the bulk isotropic phase of octahedron-like particles has been studied via Monte Carlo simulations and umbrella sampling.

Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling

2014 ◽  
Vol 16 (45) ◽  
pp. 24913-24919 ◽  
Author(s):  
M. A. Gonzalez ◽  
E. Sanz ◽  
C. McBride ◽  
J. L. F. Abascal ◽  
C. Vega ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Umbrella Sampling ◽  
Energy Barriers ◽  
Hybrid Monte Carlo

Computer simulation studies of anisotropic systems IV. The effect of translational freedom

1980 ◽  
Vol 373 (1752) ◽  
pp. 111-130 ◽  
Keyword(s):  
Monte Carlo ◽  
Lattice Model ◽  
Short Range ◽  
Orientational Order ◽  
Pair Potential ◽  
Field Approximation ◽  
Isotropic Phase ◽  
Spatial Order ◽  
Cylindrically Symmetric ◽  
Angular Correlation Function

We have simulated the properties of 256 cylindrically symmetric particles interacting via a simple anisotropic potential of the form u 2 (r 12 ) P 2 (cos B 12 ) and with a scalar Lennard-Jones 12:6 potential, using the Monte Carlo technique. The simulations were performed for two forms of u2(r12) in the isothermal-isobaric ensemble and yielded values for volume, enthalpy, second-rank orientational order parameter, radial distribution function and second-rank angular correlation function. The specific heat at constant pressure, isothermal compressibility and isobaric expansivity were also obtained but they are subject to considerable error because they were evaluated from fluctuations. The system is found to exhibit a weak, firstorder transition from a nematic to an isotropic phase on increasing the temperature. The isotropic phase possesses short-range spatial and orientational order; it differs from the nematic phase, which has longrange orientational order but only short-range spatial order. The results of these simulations are used to discuss the influence of the range of the anisotropic potential on the behaviour of the nematogen. Previous Monte Carlo simulations of nematic liquid crystals had employed a lattice model with the anisotropic interactions restricted to nearest neighbours. Our results are used to study the effect of these convenient but unrealistic restrictions on the properties of the nematic. The results of our simulations are in reasonable accord with the properties of the nematogen, 4,4'- dimethoxyazoxybenzene, although no attem pt was made to select a pair potential to mimic the behaviour of any substance. Finally, we use the results of our simulations to test the validity of the molecular field approximation, as applied to nematics. This approximation is one of the foundations of the Maier-Saupe theory and its predictions are compared with the behaviour of the simulated nematics. It would appear that this theory provides a better description of our system than the lattice model, with its enforced spatial order and truncated anisotropic pair potential.

Interionic Potentials and MC Simulations of Molten AgCl

1988 ◽  
Vol 43 (8-9) ◽  
pp. 751-754 ◽  
Author(s):  
C. Margheritis ◽  
C. Sinistri
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Energy Effect ◽  
Polarization Energy ◽  
Pair Potentials

Abstract Monte Carlo simulations on molten AgCl were carried out in order to test the applicability of the interionic potentials recently proposed for this salt in the solid phase. None of the literature potentials can be used as such: in all cases pairs of like ions reach too short distances of approach causing the collapse of the system. It was proved that, in order to obtain equilibration of the system, the pair potentials of like ions must be recalculated.On the basis of these modified potentials, MC simulations of molten AgCl were carried out at 728 (m.p.), 1000 and 1500 K. The polarization energy effect was also analyzed with the use of a soft ion model.

Crystallization of liquids in the vicinity of a solid

1981 ◽  
Vol 34 (1) ◽  
pp. 1
Author(s):  
JE Lane ◽  
TH Spurling
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Adsorbed Layer ◽  
Liquid Interface ◽  
Spherically Symmetric ◽  
Present Evidence ◽  
Ensemble Monte Carlo ◽  
Solid Liquid Interface ◽  
Solid Liquid

We present evidence, gained from grand ensemble Monte Carlo simulations of the solid/liquid interface, that an adsorbed layer of spherically symmetric liquid particles can have a crystal-like structure even if the solid phase is structureless.

scholarly journals Doping liquid crystals with nanoparticles. A computer simulation of the effects of nanoparticle shape

2016 ◽  
Vol 18 (4) ◽  
pp. 2428-2441 ◽  
Author(s):  
Silvia Orlandi ◽  
Erika Benini ◽  
Isabella Miglioli ◽  
Dean R. Evans ◽  
Victor Reshetnyak ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Liquid Crystal ◽  
Liquid Crystals ◽  
Monte Carlo Simulations ◽  
Orientational Order ◽  
Nanoparticle Shape ◽  
Nanoparticle Dispersions ◽  
Molecular Scale ◽  
Clearing Temperature

Molecular-scale Monte Carlo simulations of liquid crystal-nanoparticle dispersions show the effect on the orientational order and on the clearing temperature of shape and concentration of the dopant nanoparticles.

Internal and free energy in a pair of like-charged colloids: Monte Carlo simulations

2010 ◽  
Vol 133 (15) ◽  
pp. 154906 ◽  
Author(s):  
Alejandro Cuetos ◽  
Juan A. Anta ◽  
Antonio M. Puertas
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Charged Colloids
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