Monte Carlo modeling

E. V. Albano. The critical behavior of dimer-dimer surface reaction models. Monte Carlo and finite-size scaling investigation. J Stat Phys 69 643-666,1992. 

Once it is decided that an assumption of independence is not supported, there are a number of approaches for building dependencies into the probabilistic model (Monte Carlo per se does not assume independence) ... 

SABRE Method. Acronym for Simulated Approach to Bayesian Reliability Evaluation. An advanced approach to designing a reliability test program developed at PicArsn, the objective of which was to design a test program of minimum sample size for artillery fired atomic projectiles. Called the SABRE method, the program uses mathematical modeling, Monte Carlo simulation techniques, and Bayesian statistics. It is a sophisticated system devised to test items that cannot be tested because of their atomic nature. The aim is to determine the risk factor and to predict what will happen when the projectile is fired... 

Jennings, D.E., Kuznetsov, Y.A., Timoshenko, E.G. and Dawson, K.A. (2000) A lattice model Monte Carlo study of coil-globule and other conformational transitions of polymer, amphiphile, and solvent. J. Chem. Phys., 112, 7711-7722. 

In recognition of the rapid expansion of computational chemistry in the 1980s, Andre Bandrauk and Andre Michel of the University of Sherbrooke organized the First Canadian Symposium on Computational Chemistry in May 1991 in Orford, Quebec. The conference included invited papers on dynamics, density functional methods, molecular modeling, Monte Carlo methods, and topics in quantum chemistry and statistical mechanics. About half of the invited speakers were from abroad (mostly from the United States). 

Point and range estimates as well as probabilistic models (Monte Carlo simulation) must show complete reproducibility per programming environment, since the underlying algorithms are deterministic. They should show asymptotic equivalence of results over different software environments and simulation techniques. 

Employing a classical model, Monte Carlo calculations were performed to investigate the A1 distribution in zeolites. " Si and A1 atoms were randomly distributed over the tetrahedral sites, and in each step an attempt was made to interchange each A1 with a nearby Si. Loewenstein s rule, which forbids Al-O-Al bridging, was investigated, and results from the simulation indicate that the A1 distribution in zeolite structures is generally in accordance with this rule. 

E. Type II Interaction Models Monte Carlo Simulation Models. 253... 

Because of their importance to nucleation kinetics, there have been a number of attempts to calculate free energies of formation of clusters theoretically. The most important approaches for the current discussion are harmonic models, " Monte Carlo studies, and molecular dynamics calcula-tions. In the harmonic model the cluster is assumed to be composed of constituent atoms with harmonic intermolecular forces. The most recent calculations, which use the harmonic model, have taken the geometries of the clusters to be those determined by the minimum in the two-body additive Lennard-Jones potential surface. The oscillator frequencies have been obtained by diagonalizing the Lennard-Jones force constant matrix. In the harmonic model the translational and rotational modes of the clusters are treated classically, and the vibrational modes are treated quantum mechanically. The harmonic models work best at low temjjeratures where anharmonic-ity effects are least important and the system is dominated by a single structure. 

Recently, we proposed a new bioactive conformation of paclitaxel, RKDOR-Taxol [50], based on (i) the 19F-13C distances obtained by the REDOR experiment [49], (ii) the photoaffinity labeling of microtubules [51], (iii) the crystal structure (PDB code 1TUB) of the Zn2+-stabilized aP-tubulin dimer model determined by cryo-electron microscopy (cryo-EM) [52], and (iv) molecular modeling (Monte Carlo Macromodel) [50], In this computational biology analysis, we first docked a paclitaxel-photoaffinity label molecule to the position identified by our photoaffinity labeling study and then optimized the... 

The previous section shows that the methods and techniques used in the treatments of these systems can be decomposed into 4 categories Quantum chemistry calculations, analytical models, Monte Carlo and Molecular Dynamics studies (based on analytical models or DFT). We shall not discuss the huge amount of work concerning the water system alone and will consider only the cases involving an ion and water molecules. 

The radiolysis of aqueous solutions has a clearer picture compared to other liquids. The characterization of ion induced phenomena in aqueous solutions has been a subject for theoretical approaches because the prediction is necessary from the calculation, for example, DNA damages in biological system. In place of the kinetic diffusion model, Monte Carlo methods have been also applied to ion beam radiolysis and recent status was reported [62]. 

However, especially for three-dimensional stmcture, or, even, in two-dimensional stmcture with significant out-of-plane loads, the stiffness averaging of the classical laminated plate theory is not sufficient. In such cases, a specialized finite element model such as the binary model by Cox, Carter, and Fleck [25] can be used. In this model, Monte Carlo simulation allows the user to randomly orient tows and to randomly assign strength properties to the different components. 

Both the Rouse theory and the Rouse-model Monte Carlo simulation are a mean-field representation, meaning that the stress relaxation is the sum of contributions from all the chains in a unit volume, each represented by its statistically averaged time dependence (Chapters 6 and 7). Thus, simulations as explained above are performed on a singe chain. 

Key words Micelle - lattice model -Monte Carlo simulation - entropy... 

Van de Walle, A. and Asta, M. (2002) Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams. Model Simul. Mater. ScL Eng., 10 (5), 521-538. 

ON THE STRUCTURE OF MOLECULAR MODELING MONTE CARLO METHODS AND MULTISCALE MODELING... 

A modeling framework is presented for a track block section. System degradation and system operation are taken into account for the system performance evaluation. A hierarchical CPN model is built according to this framework, which consists of component working model, deterioration model, inspection model and maintenance model. Monte Carlo simulations are carried out to obtain the solutions. 

Figure 5.11 Order-disorder transition (ODT) of a symmetric diblock copolymer studied by a soft, coarse-grained, off-lattice model. Monte Carlo simulations are performed in the npT ensemble and the pressure is kept constant at pb /kgT = 18 (with b = Reo/VW-l)-Xo = 1.5625. The invariant degree of polymerization, and the chain discretization are indicated in the key. The figure presents the excess thermodynamic potential, per...

Bushuev, Y.G. Davletbaeva, S.V. Muguet, R The 3-Attractor Water Model Monte-Carlo simulations with a new, effective 2-Body potential (BMW). 

Luo, et al. [80] have used multi-scale homogenization (MH) and FEM for wavy and straight SWCNTs, they have compare their results with Mori-Tanaka et al. [81], and Lauke [82], Trespass, et al. [83] used 3D elastic beam for C-C bond and, 3D space frame for CNT and progressive fiacture model for prediction of elastic modulus, they used mle of mixture for compression of their results. Their assumption was embedded a single SWCNT in polymer with Perfect bonding. The multi-scale modeling, Monte Carlo, FEM and using equivalent continuum method was used by Spanos and Kontsos [84] and compared with Zhu, et al. [85] and Paiva, et al. [86] s results. 

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