Ensemble Monte Carlo simulation

Esoobedo F A and de Pablo J J 1996 Expanded grand oanonioal and Gibbs ensemble Monte Carlo simulation of polymers J. Chem. Phys. 105 4391-4... 

Fig. 3.23 The Gibbs ensemble Monte Carlo simulation method uses one box for each of the two plwses. Three types < move are permitted translations within either box volume changes (keeping the total volume constant) and transfer a particle from one box to the other.

If a confined fluid is thermodynamically open to a bulk reservoir, its exposure to a shear strain generally gives rise to an apparent multiplicity of microstates all compatible with a unique macrostate of the fluid. To illustrate the associated problem, consider the normal stress which can be computed for various substrate separations in grand canonical ensemble Monte Carlo simulations. A typical curve, plotted in Fig. 16, shows the oscillatory decay discussed in Sec. IV A 2. Suppose that instead... 

FIG. 16 Negative normal stress T.. as a funetion of substrate separation from grand eanonial ensemble Monte Carlo simulations at T = 1.00, ii = —11.0, and = 0.0 ( )(Pbuik = 0.486) the solid line represents a eubie spline fit to the dis-erete data to guide the eye. Also shown are three isobars —T% = 0.000, 0.598, and 1.196, indieated by horizontal lines. Interseetions between the isobars and the eurve Tzzi z) correspond to stable and metastable phases of the eonfined fluid (see text) (from Ref. 66). 

M. Thommes, G. H. Findenegg, M. Schoen. Critical depletion of a pure fluid in controlled-pore glass. Experimental results and grand canonical ensemble Monte Carlo simulation. Langmuir 77 2137-2142, 1995. 

Reeently, Rowley et al. [170,171] have introdueed a new method for the determination of the ehemieal potential from moleeular dynamies simulation. This method uses a semipermeable membrane and the simulation relies on the establishment of osmotie equilibrium aeross the membrane. Reeently, a similar teehnique has been used to ealeulate the ehemieal potentials of assoeiating fluids from the eanonieal ensemble Monte Carlo simulation [172,173]. Briefly, ehemieal assoeiation has been allowed in some seleeted parts of the system. Beeause of the sueking of the partieles into these parts of the simulation box, the density in other parts of the box falls. As long as... 

To test the results of the chemical potential evaluation, the grand canonical ensemble Monte Carlo simulation of the bulk associating fluid has also been performed. The algorithm of this simulation was identical to that described in Ref. 172. All the calculations have been performed for states far from the liquid-gas coexistence curve [173]. 

FIG. 24 Monolayer G-LE coexistence conditions from the simulations of Siepmann et al. (Ref. 369) on a pentadecanoic acid model using Gibbs ensemble Monte Carlo simulation. The filled circles are the simulation results. Experimental results are also shown from Ref. 370 (triangles), Ref. 14 (squares), and Ref. 15 (diamonds). (Reproduced with permission from Ref. 369. Copyright 1994 American Chemical Society.)... 

Medeiros M, Costas ME (1997) Gibbs ensemble Monte Carlo simulation of the properties of water with a fluctuating charges model. J Chem Phys 107(6) 2012-2019... 

S. T. Cui, P. T. Cummings, and H. D. Cochran, Fluid Phase Equilibria, 141, 45 (1997). Configurational Bias Gibbs Ensemble Monte Carlo Simulation of Vapor-Liquid Equilibria of Linear and Short-Branched Alkanes. 

The Grand Ensemble Monte-Carlo simulation technique as applied to adsorption... 

Fig. 2. Adsorption isotherms in all four model systems. F is the Gibbs excess adsoiption. The pressures corresponding to the three configurations shown in Figure 3 are marked with arrows. The pressure is plotted relative to the vapor pressure of the model fluid, as determined by independent Gibbs Ensemble Monte Carlo simulations. Chemical potentials were converted to pressures using a virial equation of state.

Gibbs-Ensemble Monte Carlo Simulations of Phase Equilibria in Supercritical Fluid Mixtures... 

The advantage of the proposed modification is that is it much more efficient to attempt to increase the size of an existing molecule, than to attempt to place a molecule at a completely random position. In this respect the proposed modification is similar to the semigrand ensemble Monte Carlo simulation technique (2). 

The same idea can be used to interpolate data generated from multiple simulations [3]. Consider a series of canonical ensemble Monte-Carlo simulations conducted at r different temperatures. The simulation is performed at pn, and the resulting data are stored and sorted in A (F) histograms, where the total number of entries is n . The probability distribution corresponding to an arbitrary temperature p is given by... 

S. Trebst, E. Gull, and M. Troyer (2005) Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids. J. Chem. Phys. 123, p. 204501... 

Figure 9. Heat capacities for the Lennard-Jones systems adsorbed on the planar surface obtained from the canonical ensemble Monte Carlo simulation [163].

Fig. 10. Schematic of the Gibbs ensemble Monte Carlo simulation method for calculation of phase equilibria of confined fluids [22].

I ic. 11. Relationship between the pore filling pressure and the pore width predicted by the modified Kelvin equation (MK). the Horvath-Kawazoe method (HK), density functional theory (DFT). and Gibbs ensemble Monte Carlo simulation (points) for nitrogen adsorption in carbon slit pores at 77 K [11]. 

To model the carrier transport within the space-charge field of GaAs(lOO) more accurately, a full ensemble Monte Carlo simulation has been conducted (Zhou et al.,... 

Bottani, E. and Bakaev, V. (1994). The grand canonical ensemble Monte Carlo simulation of nitrogen on graphite. Langmuir, 10, 1550—5. 

Grand canonical ensemble Monte Carlo simulations... 

Grand canonical ensemble Monte Carlo simulations of the adsorption properties of several model faujasite zeolites were performed using the statistical bias method. The results enable a better understanding of the effect of cation exchange in the selective adsorption of binary mixtures of para and meta xylene isomers. We predict that adding a small amount of water molecules could enhance the adsorption selectivity in favour ofp-xylene. 

Sorensen, T.S. and Sloth, P., Ion and potential distribution in charged and non-charged primitive spherical pores in equilibrium with primitive electrolyte solution calculated by grand canonical ensemble Monte Carlo simulation, J. Chem. Soc. Faraday Trans., 88 (4), 571-589, 1992. 

Gibbs ensemble Monte Carlo simulation is predominantly used to simulate phase equilibrium for fluids and mixtures. Two fluid phases are simulated simultaneously allowing for particle moves between each phasel . 

I. Brovchenko, A. Geiger, and A. Oleinikova, Water in nanopores. I. coexistence curves from Gibbs ensemble Monte Carlo Simulations, J. Chem. Phys. 120(4), 1958 (2004). 

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