Monte Carlo Computation

Valleau J P and Cohen L K 1980 Primitive model electrolytes. I. Grand canonical Monte Carlo computations J. Chem. Phys. 72 5932... 

Swendsen R H 1993 Modern methods of analyzing Monte Carlo computer simulations Physica A 194 53-62... 

Monte Carlo computer simulations of spheres sectioned into a disc [104, 105] show tliat steric interactions alone can produce a nematic phase of discotic molecules. Columnar phases are also observed [104, 105]. 

Various equations of state have been developed to treat association ia supercritical fluids. Two of the most often used are the statistical association fluid theory (SAET) (60,61) and the lattice fluid hydrogen bonding model (LEHB) (62). These models iaclude parameters that describe the enthalpy and entropy of association. The most detailed description of association ia supercritical water has been obtained usiag molecular dynamics and Monte Carlo computer simulations (63), but this requires much larger amounts of computer time (64—66). 

Most liquid phase molecular simulations with explicit atomic polarizabilities are performed with MD rather than MC techniques. This is due to the fact that, despite its general computational simplicity, MC with explicit polarization [173, 174] requires that Eq. (9-21) be solved every MC step, when even one molecule in the system is moved, and the number of configurations in an average Monte Carlo computation is orders of magnitude greater than in a MD simulation. For nonpolarizable, pairwise-additive models, MC methods can be efficient because only the... 

If this hypothesis is true, one could expect the solvent-accessible surface area (ASA) of the polypeptide backbone in the PPII conformation to be correlated with measured PPII helix-forming propensities. In order to test this, Monte Carlo computer simulations of short peptides Ac-Ala-Xaa-Ala-NMe (Xaa = Ala, Asn, Gin, Gly, lie, Leu, Met, Pro, Ser, Thr, and Val) were run. These particular residues were examined because their... 

Estimated PPII Helix-Forming Propensities and Average Sum of Backbone ASAs from Monte Carlo Computer Simulations of Peptides Ac-Ala-Xaa-Ala-NMe Restricted to the PPII Conformation11... 

To explore this issue, Monte Carlo computer simulations were run using the protocol outlined in the previous section. In these simulations, however, a peptide of sequence Ac-Ala-Xaa-Ala-Ala-NMe was employed (Xaa = Gin or Asn), the backbone was not constrained to the PPII conformation, and a side chain-to-backbone hydrogen bond was constrained using a potential function previously used to constrain a-helical backbone-to-backbone hydrogen bonds (Tun and Hermans, 1991 Creamer and Rose, 1994). 

Monte Carlo computer simulations were also carried out on filled networks [50,61-63] in an attempt to obtain a better molecular interpretation of how such dispersed fillers reinforce elastomeric materials. The approach taken enabled estimation of the effect of the excluded volume of the filler particles on the network chains and on the elastic properties of the networks. In the first step, distribution functions for the end-to-end vectors of the chains were obtained by applying Monte Carlo methods to rotational isomeric state representations of the chains [64], Conformations of chains that overlapped with any filler particle during the simulation were rejected. The resulting perturbed distributions were then used in the three-chain elasticity model [16] to obtain the desired stress-strain isotherms in elongation. 

Radioactive contaminations of individual construction materials, as well as the laboratory environment, were measured and the impact on detector performance was determined by Monte Carlo computations [83], The background sources which were considered are ... 

D. Molecular Dynamics and Monte Carlo Computer Simulations. 157... 

Hampton, S.S. and Izaguirre, J.A., Improved sampling for biological molecules using shadow hybrid Monte Carlo, Comput. Sci.—ICCS 2004, Pt 2, Proceedings, 3037, 268, 2004. 

Lai, M. Monte Carlo computer simulation of chain molecules. I. Mol. Phys. 1969, 17, 57-64. 

Another approach has been taken, however, by Johns, Pearson, and Brown,137 which employs either a Monte Carlo computer technique, or a random distribution method. The Monte Carlo technique is based on the formation of only a dimer and a hydrate, with cross sections for reaction according to eq. (11a)... 

IT. Thermodynamic Properties of Self-Interacting Chains from the Monte Carlo Computations.263... 

We will now present some of the results of the recent Monte Carlo computations of the chain partition function and the related thermodynamic functions for some three-dimensional lattices performed recently by McCrackin and Mazur.2... 

II. THERMODYNAMIC PROPERTIES OF SELF-INTERACTING CHAINS FROM THE MONTE CARLO COMPUTATIONS... 

In Monte Carlo computations, we do not calculate c but CJC °. Since, in the limit of large C °, CJCn° = c /a", where a is the number of choices for the equivalent unrestricted chain with no self-reversals, the following expression is given for C ... 

Fig. 3.36 Segment density profiles from a Monte Carlo computer simulation of adsorption of a BAB triblock at a planar interface, where the hydrophobic B block is preferentially adsorbed (Balazs and Lewandowski 1990). Profiles are plotted for different A segment-surface interaction parameters, AS, with Xas = 0 and a chain length - 30 units.

FIGURE 3.3 Stereographic view of water molecules cluster alignment by a dissolved apolar molecule (large circles) from Monte Carlo computer simulation studies. Top figure shown with lines connecting water. (Reproduced from Swaminathan, S., Harrison, S.W., Beveridge, D.L., J. Am. Chem. Soc., 100, 5705 (1978). With permission from the American Chemical Society.)... 

D.J. Wales et al., The Cambridge Cluster Database, 2007, http //www-wales.ch.cam. ac.uk/CCD.html. A. Cuccoli, A. Macchi, V. Tognetti, R. Vaia, Monte Carlo computations of the quantum kinetic energy of rare-gas solids, Phys. Rev. B 47 (1993) 14923. 

MONTE CARLO COMPUTER SIMULATION OF BROWNIAN COAGULATION... 

FIG. 7 Radial distribution function of a typical suspension of charged spheres with screened Coulomb interaction. The exact results (open circles) from Monte Carlo computer simulations are compared with the theoretical predictions of the Ornstein-Zernike equation and different closure relations (lines). 

The presuppositions for the application of the Higuchi law (4.2) have been discussed in Section 4.1. However, it is routinely quoted in the literature without a rigorous proof that only the first 60% of the release curve data should be utilized for a valid application of (4.2). Recently, this constraint has been verified for the Higuchi model using Monte Carlo computer simulations [82] (cf. Appendix B)-... 

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