Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

The chemisorption of CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface.

Monte Carlo Simulation Of Thermal Fluctuations Below The Onset Of Rayleigh-Benard Convection

The density fluctuations below the onset of convection in the Rayleigh-Benard problem are studied with the direct simulation Monte Carlo method. The particle simulation results clearly show the connection between the static correlation functions of fluctuations below the critical Rayleigh number and the flow patterns above the onset of convection for small Knudsen number flows (Kn=0.01 and Kn=0.005). Furthermore, the physical nature for no convection in the Rayleigh-Benard problem under large Knudsen number conditions (Kn>0.028) is explained based on the dynamics of fluctuations.

Identificação de danos estruturais via método de Monte Carlo com cadeias de Markov

O presente trabalho apresenta um estudo referente à aplicação da abordagem Bayesiana como técnica de solução do problema inverso de identificação de danos estruturais, onde a integridade da estrutura é continuamente descrita por um parâmetro estrutural denominado parâmetro de coesão. A estrutura escolhida para análise é uma viga simplesmente apoiada do tipo Euler-Bernoulli. A identificação de danos é baseada em alterações na resposta impulsiva da estrutura, provocadas pela presença dos mesmos. O problema direto é resolvido através do Método de Elementos Finitos (MEF), que, por sua vez, é parametrizado pelo parâmetro de coesão da estrutura. O problema de identificação de danos é formulado como um problema inverso, cuja solução, do ponto de vista Bayesiano, é uma distribuição de probabilidade a posteriori para cada parâmetro de coesão da estrutura, obtida utilizando-se a metodologia de amostragem de Monte Carlo com Cadeia de Markov. As incertezas inerentes aos dados medidos serão contempladas na função de verossimilhança. Três estratégias de solução são apresentadas. Na Estratégia 1, os parâmetros de coesão da estrutura são amostrados de funções densidade de probabilidade a posteriori que possuem o mesmo desvio padrão. Na Estratégia 2, após uma análise prévia do processo de identificação de danos, determina-se regiões da viga potencialmente danificadas e os parâmetros de coesão associados à essas regiões são amostrados a partir de funções de densidade de probabilidade a posteriori que possuem desvios diferenciados. Na Estratégia 3, após uma análise prévia do processo de identificação de danos, apenas os parâmetros associados às regiões identificadas como potencialmente danificadas são atualizados. Um conjunto de resultados numéricos é apresentado levando-se em consideração diferentes níveis de ruído para as três estratégias de solução apresentadas.

A Monte Carlo expectation maximisation algorithm for multiple target tracking

In this paper, we present an expectation-maximisation (EM) algorithm for maximum likelihood estimation in multiple target models (MTT) with Gaussian linear state-space dynamics. We show that estimation of sufficient statistics for EM in a single Gaussian linear state-space model can be extended to the MTT case along with a Monte Carlo approximation for inference of unknown associations of targets. The stochastic approximation EM algorithm that we present here can be used along with any Monte Carlo method which has been developed for tracking in MTT models, such as Markov chain Monte Carlo and sequential Monte Carlo methods. We demonstrate the performance of the algorithm with a simulation. © 2012 ISIF (Intl Society of Information Fusi).

Adaptive sequential Monte Carlo approach for real-time applications

This paper presents an adaptive Sequential Monte Carlo approach for real-time applications. Sequential Monte Carlo method is employed to estimate the states of dynamic systems using weighted particles. The proposed approach reduces the run-time computation complexity by adapting the size of the particle set. Multiple processing elements on FPGAs are dynamically allocated for improved energy efficiency without violating real-time constraints. A robot localisation application is developed based on the proposed approach. Compared to a non-adaptive implementation, the dynamic energy consumption is reduced by up to 70% without affecting the quality of solutions. © 2012 IEEE.

Self-assembly of diblock copolymer mixtures in confined states: A Monte Carlo study

The self-assembly of diblock copolymer mixtures (A-b-B/A-b-C or A-b-B/B-b-C mixtures) subjected to cylindrical confinement (two-dimensional confinement) was investigated using a Monte Carlo method. In this study, the boundary surfaces were configured to attract blocks A but repel blocks B and C. Relative to the structures of the individual components, the self-assembled structures of mixtures of the diblock copolymers were more complex and interesting. Under cylindrical confinement, with varying cylinder diameters and interaction energies between the boundary surfaces and the blocks, we observed a variety of interesting morphologies. Upon decreasing the cylinder's diameter, the self-assembled structures of the A(15)B(15)/A(15)C(15) mixtures changed from double-helix/cylinder structures (blocks B and C formed double helices, whereas blocks A formed the outer barrel and inner core) to stacked disk/cylinder structures (blocks B and C formed the stacked disk core, blocks A formed the outer cylindrical barrel), whereas the self-assembled structures of the A(15)B(7)/B7C15 mixtures changed from concentric cylindrical barrel structures to screw/cylinder structures (blocks C formed an inside core winding with helical stripes, whereas blocks A and B formed the outer cylindrical barrels) and then finally to the stacked disk/cylinder structures.

Monte Carlo simulation of the compatibility of graft copolymer compatibilized two incompatible homopolymer blends: Effect of graft structure

Compatibility of graft copolymer compatibilized two incompatible homopolymer A and B blends was simulated by using Monte Carlo method in a two-dimensional lattice model. The copolymers with various graft structures were introduced in order to study the effect of graft structure on the compatibility. Simulation results showed that incorporation of both A-g-B (A was backbone) and B-g-A (B was backbone) copolymers could much improve the compatibility of the blends. However, A-g-B copolymer was more effective to compatibilize the blend if homopolymer A formed dispersed phase. Furthermore, simulation results indicated that A-g-B copolymers tended to locate at the interface and anchor two immiscible components when the side chain is relatively long. However, most of A-g-B copolymers were likely to be dispersed into the dispersed homopolymer A phase domains if the side chains were relatively short. On the other hand, B-g-A copolymers tended to be dispersed into the matrix formed by homopolymer B. Moreover, it was found that more and more B-g-A copolymers were likely to form thin layers at the phase interface with decreasing the length of side chain.

Monte Carlo simulation of the grafting of maleic anhydride onto polypropylene at higher temperature

The graft of maleic anhydride (MAH) onto isotactic polypropylene (iPP) initiated by dicumyl peroxide (DCP) at 190 degreesC was studied by means of the Monte Carlo method. The ceiling temperature theory, i.e., no possibility for the homopolymerization of MA-H to occur at higher temperatures, was used in this study. The simulation results show that most MAH monomers were grafted onto the radical chain ends arising from beta scission at a lower MAH concentration, whereas the amount of MAH monomers attached to the tertiary carbons was much larger than that grafted onto the radical chain ends at a higher MAH concentration for various DCP concentrations. This conclusion gives a good interpretation for the disagreement on the grafting sites along a PP chain. Moreover, it was found that the grafting degree increased considerably up to a peak value; thereafter, it decreased continuously with increasing MA-H concentration. The peak shifted in the lower MAH concentration direction and became lower and lower with increasing DCP concentration. When the DCP concentration was below 0.1 wt %, the peak was hardly observed. Those results are in good agreement with the experiments.

Monte Carlo simulation of pulsed-laser polymerization in emulsion

The pulsed-laser polymerization in emulsions has been simulated by the Monte Carlo method. Our simulation shows that the best measure of the propagation rate coefficients K-p is the peak maximum of molecular weight distribution for microemulsions when the droplets are small. However, the inflection point at the low-molecular-weight side of the peaks provides the best measure of K-p of bigger droplets. (C) 2000 Elsevier Science Ltd. All rights reserved.

Monte Carlo simulation for the modification of polymer via grafting

Monte Carlo method has been applied to investigate the kinetic of grafting reaction in free radical copolymerization. The simulation is quits in agreement with that of theoretical and experimental results. It proves that the Monte Carlo simulation is an effective method for investigating the grafting reaction of free radical copolymerization. (C) 2000 Elsevier Science Ltd. All rights reserved.

Evaluation of organ-specific peripheral doses after 2-dimensional, 3-dimensional and hybrid intensity modulated radiation therapy for breast cancer based on Monte Carlo and convolution/superposition algorithms: implications for secondary cancer risk assessment.

To make a comprehensive evaluation of organ-specific out-of-field doses using Monte Carlo (MC) simulations for different breast cancer irradiation techniques and to compare results with a commercial treatment planning system (TPS). Three breast radiotherapy techniques using 6MV tangential photon beams were compared: (a) 2DRT (open rectangular fields), (b) 3DCRT (conformal wedged fields), and (c) hybrid IMRT (open conformal+modulated fields). Over 35 organs were contoured in a whole-body CT scan and organ-specific dose distributions were determined with MC and the TPS. Large differences in out-of-field doses were observed between MC and TPS calculations, even for organs close to the target volume such as the heart, the lungs and the contralateral breast (up to 70% difference). MC simulations showed that a large fraction of the out-of-field dose comes from the out-of-field head scatter fluence (>40%) which is not adequately modeled by the TPS. Based on MC simulations, the 3DCRT technique using external wedges yielded significantly higher doses (up to a factor 4-5 in the pelvis) than the 2DRT and the hybrid IMRT techniques which yielded similar out-of-field doses. In sharp contrast to popular belief, the IMRT technique investigated here does not increase the out-of-field dose compared to conventional techniques and may offer the most optimal plan. The 3DCRT technique with external wedges yields the largest out-of-field doses. For accurate out-of-field dose assessment, a commercial TPS should not be used, even for organs near the target volume (contralateral breast, lungs, heart).

Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions /

All-electron partitioning of wave functions into products ^core^vai of core and valence parts in orbital space results in the loss of core-valence antisymmetry, uncorrelation of motion of core and valence electrons, and core-valence overlap. These effects are studied with the variational Monte Carlo method using appropriately designed wave functions for the first-row atoms and positive ions. It is shown that the loss of antisymmetry with respect to interchange of core and valence electrons is a dominant effect which increases rapidly through the row, while the effect of core-valence uncorrelation is generally smaller. Orthogonality of the core and valence parts partially substitutes the exclusion principle and is absolutely necessary for meaningful calculations with partitioned wave functions. Core-valence overlap may lead to nonsensical values of the total energy. It has been found that even relatively crude core-valence partitioned wave functions generally can estimate ionization potentials with better accuracy than that of the traditional, non-partitioned ones, provided that they achieve maximum separation (independence) of core and valence shells accompanied by high internal flexibility of ^core and Wvai- Our best core-valence partitioned wave function of that kind estimates the IP's with an accuracy comparable to the most accurate theoretical determinations in the literature.