A single rotational state analysis of the state-selected CH3I beam: a new Monte Carlo simulation including the second-order Stark effect

1995 ◽  
Vol 99 (37) ◽  
pp. 13606-13610 ◽  
Author(s):  
Hiroshi Ohoyama ◽  
Tetsuya Ogawa ◽  
Toshio Kasai
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Stark Effect ◽  
Second Order ◽  
The State ◽  
Rotational State ◽  
State Analysis

MODELING OF ADSORPTION IN PORES BY MEANS OF THIRD ORDER + SECOND ORDER PERTURBATION DENSITY FUNCTIONAL THEORY AND MONTE CARLO SIMULATION

2007 ◽  
Vol 21 (20) ◽  
pp. 3601-3619 ◽  
Author(s):  
A. JAMNIK ◽  
F. LUO
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional ◽  
Hard Core ◽  
Second Order ◽  
Order Perturbation ◽  
Spherical Approximation ◽  
Third Order ◽  
Simulation Data ◽  
Physical Solution

Results for the inhomogeneous structure of the hard-core repulsive Yukawa (HCRY) fluid and of the hard-core attractive Yukawa (HCAY) fluid in planar and in spherical micropores are presented. The density profiles are obtained by the recently proposed third order + second order perturbation density functional approximation (DFA) and compared with the results of open ensemble Monte Carlo simulation. As known from other recent studies, the reliability of the DFA theory considered in this work is very sensitive to the accuracy of the required bulk direct correlation function (DCF) obtained by the solution of the Ornstein–Zernike (OZ) equation combined by a suitable closure relation. Comparison between the DFA results and simulation data shows that for the HCRY fluid, the DFA theory utilizing the DCF obtained by the OZ equation supplemented by Malijevsky–Labik approximation satisfies the required accuracy for a broad range of conditions. The results for the nonuniform HCAY fluid obtained in our previous work via the mean spherical approximation (MSA)/OZ DCF showed larger disagreement in some cases. In addition, the MSA/OZ equation for the HCAY model failed to have a physical solution at subcritical temperatures when approaching the vapor–liquid coexistence curve. For this reason, an improved version of the theory incorporating nonlinear optimized random phase approximation (ORPA) in the OZ equation for the RDF calculation of the HCAY fluid is applied. This leads to much better agreement of the DFA predictions with the simulation data. In addition, the calculations can also be performed at the conditions at which the MSA/OZ equation has no physical solution.

Chain length dependence of the state diagram of a single stiff-chain macromolecule: Theory and Monte Carlo simulation

2003 ◽  
Vol 118 (7) ◽  
pp. 3392-3400 ◽  
Author(s):  
M. R. Stukan ◽  
V. A. Ivanov ◽  
A. Yu. Grosberg ◽  
W. Paul ◽  
K. Binder
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Chain Length ◽  
State Diagram ◽  
The State ◽  
Length Dependence ◽  
Stiff Chain
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