Monte Carlo simulation of a lyotropic first-order isotropic-nematic phase transition in a lattice polymer model

1999 ◽  
Vol 59 (2) ◽  
pp. 2168-2174 ◽  
Author(s):  
H. Weber ◽  
W. Paul ◽  
K. Binder
Keyword(s):  
Phase Transition ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Nematic Phase ◽  
Polymer Model ◽  
First Order ◽  
Lattice Polymer

Ab Initio Study of Oxygen-Vacancy Ordering in Oxygen Conducting Ba2In2O5

2006 ◽  
Vol 972 ◽  
Author(s):  
Yueh-Lin Lee ◽  
Dane Morgan
Keyword(s):  
Phase Transition ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio ◽  
Cubic Phase ◽  
Ab Initio Study ◽  
First Order ◽  
Vacancy Ordering ◽  
Tetragonal Phase Transition ◽  
Good Agreement

AbstractThe thermodynamic properties of Ba2In2O5 are studied using Monte Carlo simulation of an ab initio based cluster expansion. The simulations predict a first-order orthorhombic to tetragonal phase transition, followed by a second-order tetragonal to cubic phase transition, which is in good agreement with experiments. It is predicted that the orthorhombic to tetragonal transition is associated with major disordering in the O(3) plane as well as some introduction of vacancies in the O(2) plane.

scholarly journals Modeling Replenishment of Ultrathin Liquid Perfluoropolyether Z Films on Solid Surfaces Using Monte Carlo Simulation

2014 ◽  
Vol 2014 ◽  
pp. 1-9
Author(s):  
M. S. Mayeed ◽  
T. Kato
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Films ◽  
Experimental Results ◽  
Solid Surfaces ◽  
Carbon Surface ◽  
Radius Of Gyration ◽  
Constant Multiple ◽  
Molecular Weights ◽  
Lattice Polymer

Applying the reptation algorithm to a simplified perfluoropolyether Z off-lattice polymer model an NVT Monte Carlo simulation has been performed. Bulk condition has been simulated first to compare the average radius of gyration with the bulk experimental results. Then the model is tested for its ability to describe dynamics. After this, it is applied to observe the replenishment of nanoscale ultrathin liquid films on solid flat carbon surfaces. The replenishment rate for trenches of different widths (8, 12, and 16 nms for several molecular weights) between two films of perfluoropolyether Z from the Monte Carlo simulation is compared to that obtained solving the diffusion equation using the experimental diffusion coefficients of Ma et al. (1999), with room condition in both cases. Replenishment per Monte Carlo cycle seems to be a constant multiple of replenishment per second at least up to 2 nm replenished film thickness of the trenches over the carbon surface. Considerable good agreement has been achieved here between the experimental results and the dynamics of molecules using reptation moves in the ultrathin liquid films on solid surfaces.

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