Monte Carlo Studies of Adsorption Phenomena

1982 ◽  
Vol 21 ◽  
Author(s):  
W. Selke
Keyword(s):  
Monte Carlo ◽  
Lattice Gas ◽  
Critical Properties ◽  
Competing Interactions ◽  
Monte Carlo Techniques ◽  
Monte Carlo Studies ◽  
Lattice Gas Models ◽  
Incommensurate Structures ◽  
State Models ◽  
Adsorption Phenomena

ABSTRACTTwo different adsorption phenomena are studied using, in particular, Monte Carlo techniques: (i) Lattice gas models with competing interactions of ANNNI-type are shown to describe various uniaxial commensurate and incommensurate structures as observed in chemisorbed overlayers such as H on Fe(110) and O2 on Pd(110).(ii) At interfaces of multi-state models (Potts, spin-i Ising models) nonboundary states are adsorbed preferably; critical properties of this “wetting” phenomenon are investigated.

MONTE CARLO STUDIES OF A NEW MODEL DRIVEN DIFFUSIVE SYSTEM WITH REPULSIVE INTERACTIONS

1992 ◽  
Vol 06 (26) ◽  
pp. 1673-1679
Author(s):  
K.K. MON
Keyword(s):  
Monte Carlo ◽  
Lattice Gas ◽  
Nearest Neighbor ◽  
Two Dimensions ◽  
Model Driven ◽  
New Class ◽  
Driven Lattice Gas ◽  
Driven Diffusive System ◽  
Monte Carlo Studies ◽  
Repulsive Interactions

We propose a new class of driven lattice gas with repulsive nearest-neighbor interactions. Particles are allowed to jump to empty next-nearest-neighbor (nnn) sites in addition to the standard nearest-neighbor moves. In contrast to previous model with repulsive interactions, the external driving field (E) acts only along the nnn directions and does not destroy ground state sublattice ordering. Extensive Monte Carlo simulations in two dimensions for small E are consistent with a line of continuous transitions with Ising exponents. First-order transitions are also found for larger E.

Monte Carlo studies of a driven lattice gas. I. Growth and asymmetry during phase segregation

1996 ◽  
Vol 82 (3-4) ◽  
pp. 1133-1158 ◽  
Author(s):  
F. J. Alexander ◽  
C. A. Laberge ◽  
J. L. Lebowitz ◽  
R. K. P. Zia
Keyword(s):  
Monte Carlo ◽  
Lattice Gas ◽  
Phase Segregation ◽  
Driven Lattice Gas ◽  
Monte Carlo Studies

scholarly journals STRUCTURE AND SPECTROSCOPY OF DOPED HELIUM CLUSTERS USING QUANTUM MONTE CARLO TECHNIQUES

2003 ◽  
Vol 17 (28) ◽  
pp. 5267-5277 ◽  
Author(s):  
ALEXANDRA VIEL ◽  
K. BIRGITTA WHALEY
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Fluid Model ◽  
Direct Determination ◽  
Rotational Constant ◽  
Excitation Energies ◽  
Monte Carlo Techniques ◽  
Monte Carlo Studies ◽  
Two Fluid Model ◽  
Two Fluid

We present a comparative study of the rotational characteristics of various molecule-doped 4 He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies confirm the presence of two different dynamical regimes that correlate with the magnitude of the rotational constant of the molecule, i.e. fast or slow rotors. For a slow rotor, the effective rotational constant for the molecule inside the helium droplet can be determined by a microscopic two-fluid model in which helium densities computed by path integral Monte Carlo are used as input, as well as by direct computation of excited energy levels. For a faster rotor, the conditions for application of the two-fluid model for dynamical analysis are usually not fulfilled and the direct determination of excitation energies is then mandatory. Quantitative studies for three molecules are summarised, showing in each case excellent agreement with experimental results.

Lattice gas models with competing interactions

1983 ◽  
Vol 125 (1) ◽  
pp. 74-93 ◽  
Author(s):  
W. Selke ◽  
K. Binder ◽  
W. Kinzel
Keyword(s):  
Lattice Gas ◽  
Competing Interactions ◽  
Lattice Gas Models
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