We present a new approach to perform molecular simulations using evolutionary algorithms. The main application of this work is the simulation of dense amorphous polymers and the goal is to improve the efficiency of sampling, in other words to obtain valid samples from the phase state more rapidly. Our approach is based on parallel Markovian Monte Carlo simulations of the same physico-chemical s...

The aim of this paper is to contribute to describe the simultaneous choice of travel mode and 1 departure time by making use of a cross-nested logit structure that allows for the joint representation of 2 inter-alternative correlation along the both choice dimensions. Traditional multinomial logit model and 3 nested logit model are formulated respectively. The analysis uses the Revealed Prefere...

Aimed at the reliability problems of arch retaining structure with stochastic parameters, in consideration of the influences of the randomness of the structural parameters and loads, the concrete paper applies program building relevant arch retaining structural model. The simulation programs are based on the response surface method and Monte Carlo method hybrid simulation analysis method. The s...

the determination of gyration radius is a strong research for configuration of a macromolecule. italso reflects molecular compactness shape. in this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. we studiedthe changes of these factors as a function of temperature for acetylcholine receptor protein in gasphase with n...

Quantitative microbial risk analysis modelling is increasingly being used in food safety as a tool to evaluate health risks. Accurately forming such models can be very difficult due to the uncertainty in the available data. Second order Monte Carlo simulation allows for the inclusion of this uncertainty and separates it from the variability incorporated in the model. This modelling process is i...

Kinetic Monte Carlo simulation was applied to investigation of kinetics and mechanism of oxalic acid degradation by direct and heterogeneous catalytic ozonation. La-containing perovskites including LaFeO3, LaNiO3, LaCoO3 and LaMnO3 was studied as catalyst for oxalic acid ozonation. The reaction kinetic mechanisms of each abovementioned catalytic systems has been achieved. The rate constants val...

For a large data-set with groups of repeated measurements, a mixture model of Gaussian process priors is proposed for modelling the heterogeneity among the different replications. A hybrid Markov chain Monte Carlo (MCMC) algorithm is developed for the implementation of the model for regression and classification. The regression model and its implementation are illustrated by modelling observed ...

Software for modelling by Monte Carlo (MC) method the dosimetric devices such as dosimetric wedge (ModeDW) and stack (ModeStEB) irradiated with scanned electron beam on moving conveyer was developed by authors. Integration of computer modelling of a dose distribution in films located in a wedge and stack made of arbitrary materials expands the procedure opportunities of the dosimetric devices i...

Sequential Monte Carlo (SMC) samplers are an alternative to MCMC for Bayesian computation. However, their performance depends strongly on the Markov kernels used rejuvenate particles. We discuss how calibrate automatically (using current particles) Hamiltonian within SMC. To do so, we build upon adaptive SMC approach of Fearnhead and Taylor (2013), also suggest methods. illustrate advantages us...

Design and maintenance of nuclear cycle facilities mandatory imply implementation of efficient radiation protection. Radiation environment assessment and shielding optimization require a considerable amount of numerical calculations. Nowadays mathematical modelling methods and corresponding software are widely used for such kind of problems. All the software used for radiation fields modelling ...