the dispersibility of graphene is modeled as a mathematical function of the molecular structure of solvent represented by simplified molecular input-line entry systems (smiles) together with the graph of atomic orbitals (gao). the gao is molecular graph where atomic orbitals e.g. 1s1, 2p4, 3d7 etc., are vertexes of the graph instead of the chemical elements used as the graph vertexes in the tra...

exposure buildup factors have been calculated by monte carlo method for point isotropic gamma ray sources, penetrating a two-layer spherical shield of water surrounded by lead, and the effect of bremsstrahlung radiation on buildup factors has, in particular, been investigated, the results of which are in good agreement with previous works. the buildup factors were then calculated for various co...

serum albumin is the most aboundant protein in blood plasma. its two major roles aremaintaining osmotic pressure and depositing and transporting compounds. in this paper,albumin-methanol solution simulation is carried out by three techniques including montecarlo (mc), molecular dynamic (md) and langevin dynamic (ld) simulations. byinvestigating energy changes by time and temperature (between 27...

introduction: scattered photon is one of the main defects that degrade the quality and quantitative accuracy of nuclear medicine images. accurate estimation of scatter in projection data of spect is computationally extremely demanding for activity distribution in uniform and non-uniform dense media. methods: the objective of this paper is to develop and validate a scatter correction technique t...

the hydration of biomolecules is vitally important in molecular biology, so in this paper thesolvation energy and radial distribution function of dna bases have been calculated by themonte carlo simulation.the geometries of isolated adenine, guanine, cytosine, and thyminehave been optimized using 6-31+g(d,p) basis function sets. these geometries then will be used inthe monte carlo calculation o...

Monte Carlo applications are widely perceived as computationally intensive but naturally parallel. Therefore, they can be effectively executed on the grid using the dynamic bag-of-work model. We improve the efficiency of the subtask-scheduling scheme by using an N-out-of-M strategy, and develop a Monte Carlo-specific lightweight checkpoint technique, which leads to a performance improvement for...

abstractbackground: an electron beam generated x-ray spectrum consists of characteristic x-ray and continuous bermsstrahlung. the aim of this research is calculating and comparing x-ray spectra for different target filter of mammograms. materials and methods: monte carlo is a very powerful tool to simulate a series of different target-filter assembly in order to calculate the x-ray spectra. mcn...

background: the purpose of this study was to investigate the application of the monte carlo technique to calculate and analysis of dosimetric parameters for electron beams used in radiotherapy. this technique is based on statistical method and has a powerful role in different radiotherapy aspects. materials and methods: the simulated medical linear accelerator was the varian clinac 2100c. the e...

Monte Carlo and Quasi-Monte Carlo Methods Optimized Particle Regeneration Scheme for the Wigner Monte Carlo Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 Paul Ellinghaus, Mihail Nedjalkov, and Siegfried Selberherr Sensitivity Analysis of Design Parameters for Silicon Diodes . . . . . . . . . . . . 34 J.M. Sellier, Rayna Georgieva, and Ivan D...

Population annealing is a Monte Carlo algorithm that marries features from simulated-annealing and parallel-tempering Monte Carlo. As such, it is ideal to overcome large energy barriers in the free-energy landscape while minimizing a Hamiltonian. Thus, population-annealing Monte Carlo can be used as a heuristic to solve combinatorial optimization problems. We illustrate the capabilities of popu...