Monte Carlo study of real time dynamics
Alexandru, Andrei; Bedaque, Paulo F; Vartak, Sohan; Warrington, Neill C
2016-01-01
Monte Carlo studies involving real time dynamics are severely restricted by the sign problem that emerges from highly oscillatory phase of the path integral. In this letter, we present a new method to compute real time quantities on the lattice using the Schwinger-Keldysh formalism via Monte Carlo simulations. The key idea is to deform the path integration domain to a complex manifold where the phase oscillations are mild and the sign problem is manageable. We use the previously introduced "contraction algorithm" to create a Markov chain on this alternative manifold. We substantiate our approach by analyzing the quantum mechanical anharmonic oscillator. Our results are in agreement with the exact ones obtained by diagonalization of the Hamiltonian. The method we introduce is generic and in principle applicable to quantum field theory albeit very slow. We discuss some possible improvements that should speed up the algorithm.
Reporting Monte Carlo Studies in Structural Equation Modeling
Boomsma, Anne
2013-01-01
In structural equation modeling, Monte Carlo simulations have been used increasingly over the last two decades, as an inventory from the journal Structural Equation Modeling illustrates. Reaching out to a broad audience, this article provides guidelines for reporting Monte Carlo studies in that fiel
Monte Carlo study of Siemens PRIMUS photoneutron production
Pena, J.; Franco, L.; Gómez, F.; Iglesias, A.; Pardo, J.; Pombar, M.
2005-12-01
Neutron production in radiotherapy facilities has been studied from the early days of modern linacs. Detailed studies are now possible using photoneutron capabilities of general-purpose Monte Carlo codes at energies of interest in medical physics. The present work studies the effects of modelling different accelerator head and room geometries on the neutron fluence and spectra predicted via Monte Carlo. The results from the simulation of a 15 MV Siemens PRIMUS linac show an 80% increase in the fluence scored at the isocentre when, besides modelling the components neccessary for electron/photon simulations, other massive accelerator head components are included. Neutron fluence dependence on inner treatment room volume is analysed showing that thermal neutrons have a 'gaseous' behaviour and then a 1/V dependence. Neutron fluence maps for three energy ranges, fast (E > 0.1 MeV), epithermal (1 eV < E < 0.1 MeV) and thermal (E < 1 eV), are also presented and the influence of the head components on them is discussed.
Monte Carlo studies of model Langmuir monolayers.
Opps, S B; Yang, B; Gray, C G; Sullivan, D E
2001-04-01
This paper examines some of the basic properties of a model Langmuir monolayer, consisting of surfactant molecules deposited onto a water subphase. The surfactants are modeled as rigid rods composed of a head and tail segment of diameters sigma(hh) and sigma(tt), respectively. The tails consist of n(t) approximately 4-7 effective monomers representing methylene groups. These rigid rods interact via site-site Lennard-Jones potentials with different interaction parameters for the tail-tail, head-tail, and head-head interactions. In a previous paper, we studied the ground-state properties of this system using a Landau approach. In the present paper, Monte Carlo simulations were performed in the canonical ensemble to elucidate the finite-temperature behavior of this system. Simulation techniques, incorporating a system of dynamic filters, allow us to decrease CPU time with negligible statistical error. This paper focuses on several of the key parameters, such as density, head-tail diameter mismatch, and chain length, responsible for driving transitions from uniformly tilted to untilted phases and between different tilt-ordered phases. Upon varying the density of the system, with sigma(hh)=sigma(tt), we observe a transition from a tilted (NNN)-condensed phase to an untilted-liquid phase and, upon comparison with recent experiments with fatty acid-alcohol and fatty acid-ester mixtures [M. C. Shih, M. K. Durbin, A. Malik, P. Zschack, and P. Dutta, J. Chem. Phys. 101, 9132 (1994); E. Teer, C. M. Knobler, C. Lautz, S. Wurlitzer, J. Kildae, and T. M. Fischer, J. Chem. Phys. 106, 1913 (1997)], we identify this as the L'(2)/Ov-L1 phase boundary. By varying the head-tail diameter ratio, we observe a decrease in T(c) with increasing mismatch. However, as the chain length was increased we observed that the transition temperatures increased and differences in T(c) due to head-tail diameter mismatch were diminished. In most of the present research, the water was treated as a hard
Bakshi, A K; Chatterjee, S; Palani Selvam, T; Dhabekar, B S
2010-07-01
In the present study, the energy dependence of response of some popular thermoluminescent dosemeters (TLDs) have been investigated such as LiF:Mg,Ti, LiF:Mg,Cu,P and CaSO(4):Dy to synchrotron radiation in the energy range of 10-34 keV. The study utilised experimental, Monte Carlo and analytical methods. The Monte Carlo calculations were based on the EGSnrc and FLUKA codes. The calculated energy response of all the TLDs using the EGSnrc and FLUKA codes shows excellent agreement with each other. The analytically calculated response shows good agreement with the Monte Carlo calculated response in the low-energy region. In the case of CaSO(4):Dy, the Monte Carlo-calculated energy response is smaller by a factor of 3 at all energies in comparison with the experimental response when polytetrafluoroethylene (PTFE) (75 % by wt) is included in the Monte Carlo calculations. When PTFE is ignored in the Monte Carlo calculations, the difference between the calculated and experimental response decreases (both responses are comparable >25 keV). For the LiF-based TLDs, the Monte Carlo-based response shows reasonable agreement with the experimental response.
Study of the Transition Flow Regime using Monte Carlo Methods
Hassan, H. A.
1999-01-01
This NASA Cooperative Agreement presents a study of the Transition Flow Regime Using Monte Carlo Methods. The topics included in this final report are: 1) New Direct Simulation Monte Carlo (DSMC) procedures; 2) The DS3W and DS2A Programs; 3) Papers presented; 4) Miscellaneous Applications and Program Modifications; 5) Solution of Transitional Wake Flows at Mach 10; and 6) Turbulence Modeling of Shock-Dominated Fows with a k-Enstrophy Formulation.
Variational Monte Carlo study of pentaquark states
Energy Technology Data Exchange (ETDEWEB)
Mark W. Paris
2005-07-01
Accurate numerical solution of the five-body Schrodinger equation is effected via variational Monte Carlo. The spectrum is assumed to exhibit a narrow resonance with strangeness S=+1. A fully antisymmetrized and pair-correlated five-quark wave function is obtained for the assumed non-relativistic Hamiltonian which has spin, isospin, and color dependent pair interactions and many-body confining terms which are fixed by the non-exotic spectra. Gauge field dynamics are modeled via flux tube exchange factors. The energy determined for the ground states with J=1/2 and negative (positive) parity is 2.22 GeV (2.50 GeV). A lower energy negative parity state is consistent with recent lattice results. The short-range structure of the state is analyzed via its diquark content.
A study of Monte Carlo radiative transfer through fractal clouds
Energy Technology Data Exchange (ETDEWEB)
Gautier, C.; Lavallec, D.; O`Hirok, W.; Ricchiazzi, P. [Univ. of California, Santa Barbara, CA (United States)] [and others
1996-04-01
An understanding of radiation transport (RT) through clouds is fundamental to studies of the earth`s radiation budget and climate dynamics. The transmission through horizontally homogeneous clouds has been studied thoroughly using accurate, discreet ordinates radiative transfer models. However, the applicability of these results to general problems of global radiation budget is limited by the plane parallel assumption and the fact that real clouds fields show variability, both vertically and horizontally, on all size scales. To understand how radiation interacts with realistic clouds, we have used a Monte Carlo radiative transfer model to compute the details of the photon-cloud interaction on synthetic cloud fields. Synthetic cloud fields, generated by a cascade model, reproduce the scaling behavior, as well as the cloud variability observed and estimated from cloud satellite data.
Study Shows How Zika Attacks Infant Brain
... gov/news/fullstory_162514.html Study Shows How Zika Attacks Infant Brain Virus can copy itself thousands ... New research paints a chilling portrait of how Zika ravages the infant brain. Scientists from the U.S. ...
Monte-Carlo study of Dirac semimetals phase diagram
Braguta, V V; Kotov, A Yu; Nikolaev, A A
2016-01-01
In this paper the phase diagram of Dirac semimetals is studied within lattice Monte-Carlo simulation. In particular, we concentrate on the dynamical chiral symmetry breaking which results in semimetal/insulator transition. Using numerical simulation we determined the values of the critical coupling constant of the semimetal/insulator transition for different values of the anisotropy of the Fermi velocity. This measurement allowed us to draw tentative phase diagram for Dirac semimetals. It turns out that within the Dirac model with Coulomb interaction both Na$_3$Bi and Cd$_3$As$_2$ known experimentally to be Dirac semimetals would lie deeply in the insulating region of the phase diagram. It probably shows a decisive role of screening of the interelectron interaction in real materials, similar to the situation in graphene.
Monte Carlo study of Dirac semimetals phase diagram
Braguta, V. V.; Katsnelson, M. I.; Kotov, A. Yu.; Nikolaev, A. A.
2016-11-01
In this paper the phase diagram of Dirac semimetals is studied within a lattice Monte Carlo simulation. In particular, we concentrate on the dynamical chiral symmetry breaking which results in a semimetal-insulator transition. Using numerical simulation, we determine the values of the critical coupling constant of the semimetal-insulator transition for different values of the anisotropy of the Fermi velocity. This measurement allows us to draw a tentative phase diagram for Dirac semimetals. It turns out that within the Dirac model with Coulomb interaction both Na3Bi and Cd3As2 , known experimentally to be Dirac semimetals, would lie deep in the insulating region of the phase diagram. This result probably shows a decisive role of screening of the interelectron interaction in real materials, similar to the situation in graphene.
Magnetic properties of checkerboard lattice: a Monte Carlo study
Jabar, A.; Masrour, R.; Hamedoun, M.; Benyoussef, A.
2017-06-01
The magnetic properties of ferrimagnetic mixed-spin Ising model in the checkerboard lattice are studied using Monte Carlo simulations. The variation of total magnetization and magnetic susceptibility with the crystal field has been established. We have obtained a transition from an order to a disordered phase in some critical value of the physical variables. The reduced transition temperature is obtained for different exchange interactions. The magnetic hysteresis cycles have been established. The multiples hysteresis cycle in checkerboard lattice are obtained. The multiples hysteresis cycle have been established. The ferrimagnetic mixed-spin Ising model in checkerboard lattice is very interesting from the experimental point of view. The mixed spins system have many technological applications such as in domain opto-electronics, memory, nanomedicine and nano-biological systems. The obtained results show that that crystal field induce long-range spin-spin correlations even bellow the reduced transition temperature.
Nanoporous gold formation by dealloying : A Metropolis Monte Carlo study
Zinchenko, O.; De Raedt, H. A.; Detsi, E.; Onck, P. R.; De Hosson, J. T. M.
2013-01-01
A Metropolis Monte Carlo study of the dealloying mechanism leading to the formation of nanoporous gold is presented. A simple lattice-gas model for gold, silver and acid particles, vacancies and products of chemical reactions is adopted. The influence of temperature, concentration and lattice defect
Directory of Open Access Journals (Sweden)
Yun Hsing Cheung
2012-12-01
Full Text Available The three main Value at Risk (VaR methodologies are historical, parametric and Monte Carlo Simulation.Cheung & Powell (2012, using a step-by-step teaching study, showed how a nonparametric historical VaRmodel could be constructed using Excel, thus benefitting teachers and researchers by providing them with areadily useable teaching study and an inexpensive and flexible VaR modelling option. This article extends thatwork by demonstrating how parametric and Monte Carlo Simulation VaR models can also be constructed inExcel, thus providing a total Excel modelling package encompassing all three VaR methods.
Quantum Monte Carlo Study of Random Antiferromagnetic Heisenberg Chain
Todo, Synge; Kato, Kiyoshi; Takayama, Hajime
1998-01-01
Effects of randomness on the spin-1/2 and 1 antiferromagnetic Heisenberg chains are studied using the quantum Monte Carlo method with the continuous-time loop algorithm. We precisely calculated the uniform susceptibility, string order parameter, spatial and temporal correlation length, and the dynamical exponent, and obtained a phase diagram. The generalization of the continuous-time loop algorithm for the systems with higher-S spins is also presented.
Monte Carlo Study of Real Time Dynamics on the Lattice
Alexandru, Andrei; Başar, Gökçe; Bedaque, Paulo F.; Vartak, Sohan; Warrington, Neill C.
2016-08-01
Monte Carlo studies involving real time dynamics are severely restricted by the sign problem that emerges from a highly oscillatory phase of the path integral. In this Letter, we present a new method to compute real time quantities on the lattice using the Schwinger-Keldysh formalism via Monte Carlo simulations. The key idea is to deform the path integration domain to a complex manifold where the phase oscillations are mild and the sign problem is manageable. We use the previously introduced "contraction algorithm" to create a Markov chain on this alternative manifold. We substantiate our approach by analyzing the quantum mechanical anharmonic oscillator. Our results are in agreement with the exact ones obtained by diagonalization of the Hamiltonian. The method we introduce is generic and, in principle, applicable to quantum field theory albeit very slow. We discuss some possible improvements that should speed up the algorithm.
Quantum Monte Carlo study of the protonated water dimer
Dagrada, Mario; Saitta, Antonino M; Sorella, Sandro; Mauri, Francesco
2013-01-01
We report an extensive theoretical study of the protonated water dimer (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. This system represents the simplest model for proton transfer (PT) and a correct description of its properties is essential in order to understand the PT mechanism in more complex acqueous systems. Our Jastrow correlated AGP wave function ensures an accurate treatment of electron correlations. Exploiting the advantages of contracting the primitive basis set over atomic hybrid orbitals, we are able to limit dramatically the number of variational parameters with a systematic control on the numerical precision, crucial in order to simulate larger systems. We investigate energetics and geometrical properties of the Zundel ion as a function of the oxygen-oxygen distance, taken as reaction coordinate. In both cases, our QMC results are found in excellent agreement with coupled cluster CCSD(T) technique, the quantum chemistry "go...
STD studies show spermicides protect against Chlamydia.
1986-01-01
Evidence which suggests that spermicides provide protection against sexually transmitted diseases (STDs) is accumulating. Laboratory tests have repeatedly demonstrated that spermicides are capable of killing the bacteria responsible for several types of STDs, as well as the virus responsible for acquired immunodeficiency syndrome. Recently, studies conducted in Bangkok, Thailand and in New York City suggest that these protective effects are not confined to the laboratory but that they also occur among women who use spermicides in the real world. In the New York City study, Family Health International (FHI), using data collected by Planned Parenthood of New York City, compared STD prevalence rates for women using different contraceptive methods. Women who used spermicides, in comparison with women who used oral contraceptives (OCs), were 20% less likely to have contracted a STD, 30% less likely to have gonorrhea, and 60% less likely to have chlamydia. In the Thai study, conducted jointly by the FHI and the Ministry of Health, women at high risk of STDs were allocated either to a group which was instructed to use a vaginal sponge impregnated with nonoxynol-9 during intercourse or to a control group which received no vaginal contraceptives. All the women were either sterilized or using OCs, IUDs, or injectable contraceptives. Preliminary results suggest that the women who used the vaginal sponges were significantly less likely to contract chlamydia than the control group. In regard to the incidence of gonorrhea, no differences between the 2 groups was detected. In the Thai study methodological problems forced the researchers to redesign the study. In accordance with the new design, the women in the 2 groups will be crossed over after 6 weeks. This will allow the researchers to examine the effect of using or not using a vaginal spermicide on specific individuals. The findings of the 2 studies have special relevance given the increasing prevalence of STDs in many
Solar Feasibility Study May 2013 - San Carlos Apache Tribe
Energy Technology Data Exchange (ETDEWEB)
Rapp, Jim [Parametrix; Duncan, Ken [San Carlos Apache Tribe; Albert, Steve [Parametrix
2013-05-01
The San Carlos Apache Tribe (Tribe) in the interests of strengthening tribal sovereignty, becoming more energy self-sufficient, and providing improved services and economic opportunities to tribal members and San Carlos Apache Reservation (Reservation) residents and businesses, has explored a variety of options for renewable energy development. The development of renewable energy technologies and generation is consistent with the Tribe’s 2011 Strategic Plan. This Study assessed the possibilities for both commercial-scale and community-scale solar development within the southwestern portions of the Reservation around the communities of San Carlos, Peridot, and Cutter, and in the southeastern Reservation around the community of Bylas. Based on the lack of any commercial-scale electric power transmission between the Reservation and the regional transmission grid, Phase 2 of this Study greatly expanded consideration of community-scale options. Three smaller sites (Point of Pines, Dudleyville/Winkleman, and Seneca Lake) were also evaluated for community-scale solar potential. Three building complexes were identified within the Reservation where the development of site-specific facility-scale solar power would be the most beneficial and cost-effective: Apache Gold Casino/Resort, Tribal College/Skill Center, and the Dudleyville (Winkleman) Casino.
Studying the information content of TMDs using Monte Carlo generators
Energy Technology Data Exchange (ETDEWEB)
Avakian, H. [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Matevosyan, H. [The Univ. of Adelaide, Adelaide (Australia); Pasquini, B. [Univ. of Pavia, Pavia (Italy); Schweitzer, P. [Univ. of Connecticut, Storrs, CT (United States)
2015-02-05
Theoretical advances in studies of the nucleon structure have been spurred by recent measurements of spin and/or azimuthal asymmetries worldwide. One of the main challenges still remaining is the extraction of the parton distribution functions, generalized to describe transverse momentum and spatial distributions of partons from these observables with no or minimal model dependence. In this topical review we present the latest developments in the field with emphasis on requirements for Monte Carlo event generators, indispensable for studies of the complex 3D nucleon structure, and discuss examples of possible applications.
More about Zener drag studies with Monte Carlo simulations
Di Prinzio, Carlos L.; Druetta, Esteban; Nasello, Olga Beatriz
2013-03-01
Grain growth (GG) processes in the presence of second-phase and stationary particles have been widely studied but the results found are inconsistent. We present new GG simulations in two- and three-dimensional (2D and 3D) polycrystalline samples with second phase stationary particles, using the Monte Carlo technique. Simulations using values of particle concentration greater than 15% and particle radii different from 1 or 3 are performed, thus covering a range of particle radii and concentrations not previously studied. It is shown that only the results for 3D samples follow Zener's law.
A Monte Carlo study on multiple output stochastic frontiers
DEFF Research Database (Denmark)
Henningsen, Geraldine; Henningsen, Arne; Jensen, Uwe
2015-01-01
In the estimation of multiple output technologies in a primal approach, the mainquestion is how to handle the multiple outputs. Often, an output distance function is used,where the classical approach is to exploit its homogeneity property by selecting one outputquantity as the dependent variable...... as directional components asregressors. A number of studies have compared these specifications using real world dataand have found significant differences in the inefficiency estimates. However, in order to getto the bottom of these differences, we apply a Monte-Carlo simulation. We test the robustnessof both...
Geometric frustration in gadolinium gallium garnet: a Monte Carlo study
Petrenko, Oleg A.; Paul, Don McK.
1999-06-01
We have studied the magnetic properties of the frustrated triangular antiferromagnet Gd3Ga5O12 (GGG) by means of classical Monte Carlo simulations. Low-temperature specific heat, magnetization, susceptibility, autocorrelation function and neutron scattering function have been calculated for several models including different types of magnetic interactions and with the presence of an external magnetic field. In order to reproduce the experimentally observed properties of GGG, the simulation model must include nearest neighbor exchange interactions and also dipolar forces. In zero field there is a tendency to form incommensurate short-range magnetic order around positions in reciprocal space where antiferromagnetic Bragg peaks appear in an applied magnetic field.
Xenon instability study of large core Monte Carlo calculations
Energy Technology Data Exchange (ETDEWEB)
Bogdanova, E.V. [National Research Nuclear University ' MEPHi' , Moscow (Russian Federation); Gorodkov, S.S.
2016-09-15
One of the goals of neutronic calculations of large cores may be self-consistent distribution of equilibrium xenon through the reactor core. In deterministic calculations such self consistency is relatively simply achieved with the help of additional outer iterations by xenon, which can increase several times solution run time. But in stochastic calculation of large cores such increase is utterly undesirable, since even without these outer iterations it demands modeling of billion of histories, which in case of complicated large core may take about a day of 100 processors work. In addition the unavoidable statistical uncertainty here plays role of transient process, which excites xenon oscillations. In this work the rise of such oscillations and the way of their overcoming with the help of hybrid stochastic/deterministic calculation is studied. It is proposed to make at first single static Monte Carlo calculation of given core and to receive multi-group mesh cell characteristics for future use in operative code. This one will evaluate xenon distribution through the core, which will be equilibrium for deterministic solution and substantially close to equilibrium Monte Carlo solution, paid with enormous computing cost.
Monte Carlo study of electron transport in monolayer silicene
Borowik, Piotr; Thobel, Jean-Luc; Adamowicz, Leszek
2016-11-01
Electron mobility and diffusion coefficients in monolayer silicene are calculated by Monte Carlo simulations using simplified band structure with linear energy bands. Results demonstrate reasonable agreement with the full-band Monte Carlo method in low applied electric field conditions. Negative differential resistivity is observed and an explanation of the origin of this effect is proposed. Electron mobility and diffusion coefficients are studied in low applied electric field conditions. We demonstrate that a comparison of these parameter values can provide a good check that the calculation is correct. Low-field mobility in silicene exhibits {T}-3 temperature dependence for nondegenerate electron gas conditions and {T}-1 for higher electron concentrations, when degenerate conditions are imposed. It is demonstrated that to explain the relation between mobility and temperature in nondegenerate electron gas the linearity of the band structure has to be taken into account. It is also found that electron-electron scattering only slightly modifies low-field electron mobility in degenerate electron gas conditions.
Anomalous scaling in the random-force-driven Burgers equation. A Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Mesterhazy, David [TU Darmstadt (Germany). Inst. fuer Kernphysik; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann Inst. fuer Computing
2011-12-15
We present a new approach to determine the small-scale statistical behavior of hydrodynamic turbulence by means of lattice simulations. Using the functional integral representation of the random-force-driven Burgers equation we show that high-order moments of velocity differences satisfy anomalous scaling. The general applicability of Monte Carlo methods provides the opportunity to study also other systems of interest within this framework. (orig.)
Monte Carlo simulations and benchmark studies at CERN's accelerator chain
AUTHOR|(CDS)2083190; Brugger, Markus
2016-01-01
Mixed particle and energy radiation fields present at the Large Hadron Collider (LHC) and its accelerator chain are responsible for failures on electronic devices located in the vicinity of the accelerator beam lines. These radiation effects on electronics and, more generally, the overall radiation damage issues have a direct impact on component and system lifetimes, as well as on maintenance requirements and radiation exposure to personnel who have to intervene and fix existing faults. The radiation environments and respective radiation damage issues along the CERN’s accelerator chain were studied in the framework of the CERN Radiation to Electronics (R2E) project and are hereby presented. The important interplay between Monte Carlo simulations and radiation monitoring is also highlighted.
Monte Carlo studies of matrix theory correlation functions.
Hanada, Masanori; Nishimura, Jun; Sekino, Yasuhiro; Yoneya, Tamiaki
2010-04-16
We study correlation functions in (0+1)-dimensional maximally supersymmetric U(N) gauge theory, which represents the low-energy effective theory of D0-branes. In the large-N limit, the gauge-gravity duality predicts power-law behaviors in the infrared region for the two-point correlation functions of operators corresponding to supergravity modes. We evaluate such correlation functions on the gauge theory side by the Monte Carlo method. Clear power-law behaviors are observed at N=3, and the predicted exponents are confirmed consistently. Our results suggest that the agreement extends to the M-theory regime, where the supergravity analysis in 10 dimensions may not be justified a priori.
Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene
Reeves, Kyle G; Kanai, Yosuke
2016-01-01
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT) methods might not be satisfactory. We present a theoretical study of martensitic phase transition of a two-dimensional phosphorene by employing diffusion Monte Carlo (DMC) approach to investigate the energetics of this phase transition. The DMC calculation supports DFT prediction of having a rather diffusive barrier that is characterized by having two transition states, in addition to confirming that the so-called black and blue phases of phosphorene are essentially degenerate. At the same time, the calculation shows the importance of treating correlation energy accurately for describing the energy changes in the martensitic phase transition, as is already widely appreciated for chemical bond formation/dissociation. Building on the atomistic characterization of the phase tr...
Transitions between imperfectly ordered crystalline structures: a phase switch Monte Carlo study.
Wilms, Dorothea; Wilding, Nigel B; Binder, Kurt
2012-05-01
A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at constant particle number from an initial value D(0), for which a crystalline structure commensurate with the imposed periodicity fits, to smaller values, a succession of phase transitions to imperfectly ordered structures occur. These structures have a reduced number of rows parallel to the boundaries (from n to n-1 to n-2, etc.) and are accompanied by an almost periodic strain pattern, due to "soliton staircases" along the boundaries. Since standard simulation studies of such transitions are hampered by huge hysteresis effects, we apply the phase switch Monte Carlo method to estimate the free energy difference between the structures as a function of the misfit between D and D(0), thereby locating where the transitions occur in equilibrium. For comparison, we also obtain this free energy difference from a thermodynamic integration method: The results agree, but the effort required to obtain the same accuracy as provided by phase switch Monte Carlo would be at least three orders of magnitude larger. We also show for a situation where several "candidate structures" exist for a phase, that phase switch Monte Carlo can clearly distinguish the metastable structures from the stable one. Finally, applying the method in the conjugate statistical ensemble (where the normal pressure conjugate to D is taken as an independent control variable), we show that the standard equivalence between the conjugate ensembles of statistical mechanics is violated.
Monte Carlo studies on neutron interactions in radiobiological experiments.
Shahmohammadi Beni, Mehrdad; Hau, Tak Cheong; Krstic, D; Nikezic, D; Yu, K N
2017-01-01
Monte Carlo method was used to study the characteristics of neutron interactions with cells underneath a water medium layer with varying thickness. The following results were obtained. (1) The fractions of neutron interaction with 1H, 12C, 14N and 16O nuclei in the cell layer were studied. The fraction with 1H increased with increasing medium thickness, while decreased for 12C, 14N and 16O nuclei. The bulges in the interaction fractions with 12C, 14N and 16O nuclei were explained by the resonance spikes in the interaction cross-section data. The interaction fraction decreased in the order: 1H > 16O > 12C > 14N. (2) In general, as the medium thickness increased, the number of "interacting neutrons" which exited the medium and then further interacted with the cell layer increased. (3) The area under the angular distributions for "interacting neutrons" decreased with increasing incident neutron energy. Such results would be useful for deciphering the reasons behind discrepancies among existing results in the literature.
A Monte Carlo study of fluctuating polymer-grafted membranes.
Laradji, Mohamed
2004-07-15
Using Monte Carlo simulations of an off-lattice model, we study the elastic properties of polymer-grafted membranes. Our results are found to be in good agreement with those predicted by the classical path approximation of the self-consistent field theory and scaling theory based on de Gennes' blob picture. In particular, we found that when the membrane is grafted on both sides by brushes with same molecular weight N and grafting density sigma, the excess bending modulus induced by the polymers scales as N3 sigmaalpha where alpha is consistent with 7/3, as predicted by the self-consistent field theory, and 5/2, as predicted by the scaling theory. When the polymers are grafted to one side of the membrane only, the membrane bends away from the polymers with a spontaneous curvature with a scaling that is consistent with both scaling and self-consistent field theories. When the thickness of the brush exceeds the membrane's spontaneous radius of curvature, the bending modulus approaches a constant which is of the same order as the bending modulus of the bare membrane.
Thin Ising films with competing walls: A Monte Carlo study
Binder, K.; Landau, D. P.; Ferrenberg, A. M.
1995-04-01
Ising magnets with a nearest neighbor ferromagnetic exchange interaction J on a simple cubic lattice are studied in a thin film geometry using extensive Monte Carlo simulations. The system has two large L×L parallel free surfaces, a distance D apart from each other, at which competing surface fields act, i.e., HD=-H1. In this geometry, the phase transition occurring in the bulk at a temperature Tcb is suppressed, and instead one observes the gradual formation of an interface between coexisting phases stabilized by the surface fields. While this interface is located in the center of the film for temperatures Tc(D)interface localization-delocalization transition predicted by Parry and Evans [Phys. Rev. Lett. 64, 439 (1990); Physica A 181, 250 (1992)]. For Tinterface is located either close to the left wall where H10 (and the total magnetization is negative). As predicted, for large D this transition temperature Tc(D) is close to the wetting transition Tw(H1) of the semi-infinite system, but the transition nevertheless has a two-dimensional Ising character. Due to crossover problems (for D-->∞ the width of the asymptotic Ising region shrinks to zero, and one presumably observes critical wetting in this model) this Ising nature is clearly seen only for rather thin films. For Tc(D)
Cohesion energetics of carbon allotropes: Quantum Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; Lee, Hoonkyung; Kwon, Yongkyung, E-mail: ykwon@konkuk.ac.kr [Division of Quantum Phases and Devices, School of Physics, Konkuk University, Seoul 143-701 (Korea, Republic of); Kim, Jeongnim, E-mail: jnkim@ornl.gov [Materials Science and Technology Division and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2014-03-21
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.
Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study
Energy Technology Data Exchange (ETDEWEB)
Shin, Hyeondeok [Konkuk University, South Korea; Kang, Sinabro [Konkuk University, South Korea; Koo, Jahyun [Konkuk University, South Korea; Lee, Hoonkyung [Konkuk University, South Korea; Kim, Jeongnim [ORNL; Kwon, Yongkyung [Konkuk University, South Korea
2014-01-01
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp3-bonded diamond, sp2-bonded graphene, sp-sp2 hybridized graphynes, and sp-bonded carbyne. The comput- ed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values de- termined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases system- atically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of -graphyne, the most energetically- stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experi- mental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally we conclude that the cohesive energy of a newly-proposed two-dimensional carbon network can be accurately estimated with the carbon-carbon bond energies determined from the cohesive energies of graphene and three different graphynes.
Quantum Monte Carlo Studies of Relativistic Effects in Light Nuclei
Forest, J L; Arriaga, A
1999-01-01
Relativistic Hamiltonians are defined as the sum of relativistic one-body kinetic energy, two- and three-body potentials and their boost corrections. In this work we use the variational Monte Carlo method to study two kinds of relativistic effects in the binding energy of 3H and 4He. The first is due to the nonlocalities in the relativistic kinetic energy and relativistic one-pion exchange potential (OPEP), and the second is from boost interaction. The OPEP contribution is reduced by about 15% by the relativistic nonlocality, which may also have significant effects on pion exchange currents. However, almost all of this reduction is canceled by changes in the kinetic energy and other interaction terms, and the total effect of the nonlocalities on the binding energy is very small. The boost interactions, on the other hand, give repulsive contributions of 0.4 (1.9) MeV in 3H (4He) and account for 37% of the phenomenological part of the three-nucleon interaction needed in the nonrelativistic Hamiltonians.
Quantum Monte Carlo studies of relativistic effects in light nuclei
Forest, J. L.; Pandharipande, V. R.; Arriaga, A.
1999-07-01
Relativistic Hamiltonians are defined as the sum of relativistic one-body kinetic energy, two- and three-body potentials, and their boost corrections. In this work we use the variational Monte Carlo method to study two kinds of relativistic effects in 3H and 4He, using relativistic Hamiltonians. The first is due to the nonlocalities in the relativistic kinetic energy and relativistic one-pion exchange potential (OPEP), and the second is from boost interaction. The OPEP contribution is reduced by ~15% by the relativistic nonlocality, which may also have significant effects on pion exchange currents. However, almost all of this reduction is canceled by changes in the kinetic energy and other interaction terms, and the total effect of the nonlocalities on the binding energy is very small. The boost interactions, on the other hand, give repulsive contributions of ~0.4 (1.9) MeV in 3H (4He) and account for ~37% of the phenomenological part of the three-nucleon interaction needed in the nonrelativistic Hamiltonians. The wave functions of nuclei are not significantly changed by these effects.
Monte Carlo Study on Singly Tagged D Mesons at BES-Ⅲ
Institute of Scientific and Technical Information of China (English)
ZHAO Ming-Gang; YU Chun-Xu; LI Xue-Qian
2009-01-01
We present Monte Carlo studies on the singly tagged D mesons,which are crucial in the absolute measurements of D meson decays,based on a full Monte Carlo simulation for the BES-Ⅲ detector,with the BES-Ⅲ Offline Software System.The expected detection efficiencies and mass resolutions of the tagged D mesons are well estimated.
Monte Carlo study of MLC fields for cobalt therapy machine
Directory of Open Access Journals (Sweden)
Komanduri M Ayyangar
2014-01-01
Full Text Available An automated Multi-Leaf Collimator (MLC system has been developed as add-on for the cobalt-60 teletherapy machines available in India. The goal of the present computational study is to validate the MLC design using Monte Carlo (MC modeling. The study was based on the Kirloskar-supplied Phoenix model machines that closely match the Atomic Energy of Canada Limited (AECL theratron-80 machine. The MLC is a retrofit attachment to the collimator assembly, with 14 non-divergent leaf pairs of 40 mm thick, 7 mm wide, and 150 mm long tungsten alloy plates with rounded edges and 20 mm tongue and 2 mm groove in each leaf. In the present work, the source and collimator geometry has been investigated in detail to arrive at a model that best represents the measured dosimetric data. The authors have studied in detail the proto-I MLC built for cobalt-60. The MLC field sizes were MC simulated for 2 × 2 cm 2 to 14 × 14 cm 2 square fields as well as irregular fields, and the percent depth dose (PDD and profile data were compared with ROPS† treatment planning system (TPS. In addition, measured profiles using the IMATRIXX system‡ were also compared with the MC simulations. The proto-I MLC can define radiation fields up to 14 × 14 cm within 3 mm accuracy. The maximum measured leakage through the leaf ends in closed condition was 3.4% and interleaf leakage observed was 7.3%. Good agreement between MC results, ROPS and IMATRIXX results has been observed. The investigation also supports the hypothesis that optical and radiation field coincidence exists for the square fields studied with the MLC. Plots of the percent depth dose (PDD data and profile data for clinically significant irregular fields have also been presented. The MC model was also investigated to speed up the calculations to allow calculations of clinically relevant conformal beams.
Convergence Studies on Monte Carlo Methods for Pricing Mortgage-Backed Securities
Directory of Open Access Journals (Sweden)
Tao Pang
2015-05-01
Full Text Available Monte Carlo methods are widely-used simulation tools for market practitioners from trading to risk management. When pricing complex instruments, like mortgage-backed securities (MBS, strong path-dependency and high dimensionality make the Monte Carlo method the most suitable, if not the only, numerical method. In practice, while simulation processes in option-adjusted valuation can be relatively easy to implement, it is a well-known challenge that the convergence and the desired accuracy can only be achieved at the cost of lengthy computational times. In this paper, we study the convergence of Monte Carlo methods in calculating the option-adjusted spread (OAS, effective duration (DUR and effective convexity (CNVX of MBS instruments. We further define two new concepts, absolute convergence and relative convergence, and show that while the convergence of OAS requires thousands of simulation paths (absolute convergence, only hundreds of paths may be needed to obtain the desired accuracy for effective duration and effective convexity (relative convergence. These results suggest that practitioners can reduce the computational time substantially without sacrificing simulation accuracy.
Study of an extrapolation chamber in a standard diagnostic radiology beam by Monte Carlo simulation
Energy Technology Data Exchange (ETDEWEB)
Vedovato, Uly Pita; Silva, Rayre Janaina Vieira; Neves, Lucio Pereira; Santos, William S.; Perini, Ana Paula, E-mail: anapaula.perini@ufu.br [Universidade Federal de Uberlandia (INFIS/UFU), MG (Brazil). Instituto de Fisica; Caldas, Linda V.E. [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Belinato, Walmir [Instituto Federal de Educacao, Ciencia e Tecnologia da Bahia (IFBA), Vitoria da Conquista, BA (Brazil)
2016-07-01
In this work, we studied the influence of the components of an extrapolation ionization chamber in its response. This study was undertaken using the MCNP-5 Monte Carlo code, and the standard diagnostic radiology quality for direct beams (RQR5). Using tally F6 and 2.1 x 10{sup 9} simulated histories, the results showed that the chamber design and material not alter significantly the energy deposited in its sensitive volume. The collecting electrode and support board were the components with more influence on the chamber response. (author)
Monte Carlo studies of nuclei and quantum liquid drops
Energy Technology Data Exchange (ETDEWEB)
Pandharipande, V.R.; Pieper, S.C.
1989-01-01
The progress in application of variational and Green's function Monte Carlo methods to nuclei is reviewed. The nature of single-particle orbitals in correlated quantum liquid drops is discussed, and it is suggested that the difference between quasi-particle and mean-field orbitals may be of importance in nuclear structure physics. 27 refs., 7 figs., 2 tabs.
A numerical study of rays in random media. [Monte Carlo method simulation
Youakim, M. Y.; Liu, C. H.; Yeh, K. C.
1973-01-01
Statistics of electromagnetic rays in a random medium are studied numerically by the Monte Carlo method. Two dimensional random surfaces with prescribed correlation functions are used to simulate the random media. Rays are then traced in these sample media. Statistics of the ray properties such as the ray positions and directions are computed. Histograms showing the distributions of the ray positions and directions at different points along the ray path as well as at given points in space are given. The numerical experiment is repeated for different cases corresponding to weakly and strongly random media with isotropic and anisotropic irregularities. Results are compared with those derived from theoretical investigations whenever possible.
Institute of Scientific and Technical Information of China (English)
XIAO Chang-Ming; GUO Ji-Yuan; HU Ping
2006-01-01
@@ According to the acceptance ratio method, the influences on the depletion interactions between a large sphere and a plate from another closely placed large sphere are studied by Monte Carlo simulation. The numerical results show that both the depletion potential and depletion force are affected by the presence of the closely placed large sphere; the closer the large sphere are placed to them, the larger the influence will be. Furthermore, the influences on the depletion interactions from another large sphere are more sensitive to the angle than to the distance.
Monte Carlo study of MLC fields for cobalt therapy machine
Ayyangar, Komanduri M.; Rani, Roopa A.; Kumar, Anil; Reddy, A. R.
2014-01-01
An automated Multi-Leaf Collimator (MLC) system has been developed as add-on for the cobalt-60 teletherapy machines available in India. The goal of the present computational study is to validate the MLC design using Monte Carlo (MC) modeling. The study was based on the Kirloskar-supplied Phoenix model machines that closely match the Atomic Energy of Canada Limited (AECL) theratron-80 machine. The MLC is a retrofit attachment to the collimator assembly, with 14 non-divergent leaf pairs of 40 mm thick, 7 mm wide, and 150 mm long tungsten alloy plates with rounded edges and 20 mm tongue and 2 mm groove in each leaf. In the present work, the source and collimator geometry has been investigated in detail to arrive at a model that best represents the measured dosimetric data. The authors have studied in detail the proto-I MLC built for cobalt-60. The MLC field sizes were MC simulated for 2 × 2 cm2 to 14 × 14 cm2 square fields as well as irregular fields, and the percent depth dose (PDD) and profile data were compared with ROPS† treatment planning system (TPS). In addition, measured profiles using the IMATRIXX system‡ were also compared with the MC simulations. The proto-I MLC can define radiation fields up to 14 × 14 cm2 within 3 mm accuracy. The maximum measured leakage through the leaf ends in closed condition was 3.4% and interleaf leakage observed was 7.3%. Good agreement between MC results, ROPS and IMATRIXX results has been observed. The investigation also supports the hypothesis that optical and radiation field coincidence exists for the square fields studied with the MLC. Plots of the percent depth dose (PDD) data and profile data for clinically significant irregular fields have also been presented. The MC model was also investigated to speed up the calculations to allow calculations of clinically relevant conformal beams. †Radiation Oncology Planning System (ROPS) is supplied by Tirumala Jyothi Computer Systems described at https
Kinetic Monte Carlo Studies of Hydrogen Abstraction from Graphite
Cuppen, H M
2008-01-01
We present Monte Carlo simulations on Eley-Rideal abstraction reactions of atomic hydrogen chemisorbed on graphite. The results are obtained via a hybrid approach where energy barriers derived from density functional theory calculations are used as input to Monte Carlo simulations. By comparing with experimental data, we discriminate between contributions from different Eley-Rideal mechanisms. A combination of two different mechanisms yields good quantitative and qualitative agreement between the experimentally derived and the simulated Eley-Rideal abstraction cross sections and surface configurations. These two mechanisms include a direct Eley-Rideal reaction with fast diffusing H atoms and a dimer mediated Eley-Rideal mechanism with increased cross section at low coverage. Such a dimer mediated Eley-Rideal mechanism has not previously been proposed and serves as an alternative explanation to the steering behavior often given as the cause of the coverage dependence observed in Eley-Rideal reaction cross sect...
Monte Carlo study of the influence of magnetic field on energy measurements in calorimeters
Energy Technology Data Exchange (ETDEWEB)
Abramov, V.V. [Institute for High Energy Physics (IHEP), Protvino (Russian Federation)
1996-05-11
The influence of magnetic field on energy measurements in calorimeters is studied by Monte Carlo methods. It is shown that magnetic field influence depends on type of incident particles and on material and thickness of absorber plates. (orig.).
Monte Carlo study of the influence of magnetic field on energy measurements in calorimeters
Abramov, V. V.
1996-02-01
The influence of magnetic field on energy measurements in calorimeters is studied by Monte Carlo methods. It is shown that magnetic field influence depends on type of incident particles and on material and thickness of absorber plates.
Radiation doses in volume-of-interest breast computed tomography—A Monte Carlo simulation study
Energy Technology Data Exchange (ETDEWEB)
Lai, Chao-Jen, E-mail: cjlai3711@gmail.com; Zhong, Yuncheng; Yi, Ying; Wang, Tianpeng; Shaw, Chris C. [Department of Imaging Physics, The University of Texas MD Anderson Cancer Center, Houston, Texas 77030-4009 (United States)
2015-06-15
Purpose: Cone beam breast computed tomography (breast CT) with true three-dimensional, nearly isotropic spatial resolution has been developed and investigated over the past decade to overcome the problem of lesions overlapping with breast anatomical structures on two-dimensional mammographic images. However, the ability of breast CT to detect small objects, such as tissue structure edges and small calcifications, is limited. To resolve this problem, the authors proposed and developed a volume-of-interest (VOI) breast CT technique to image a small VOI using a higher radiation dose to improve that region’s visibility. In this study, the authors performed Monte Carlo simulations to estimate average breast dose and average glandular dose (AGD) for the VOI breast CT technique. Methods: Electron–Gamma-Shower system code-based Monte Carlo codes were used to simulate breast CT. The Monte Carlo codes estimated were validated using physical measurements of air kerma ratios and point doses in phantoms with an ion chamber and optically stimulated luminescence dosimeters. The validated full cone x-ray source was then collimated to simulate half cone beam x-rays to image digital pendant-geometry, hemi-ellipsoidal, homogeneous breast phantoms and to estimate breast doses with full field scans. 13-cm in diameter, 10-cm long hemi-ellipsoidal homogeneous phantoms were used to simulate median breasts. Breast compositions of 25% and 50% volumetric glandular fractions (VGFs) were used to investigate the influence on breast dose. The simulated half cone beam x-rays were then collimated to a narrow x-ray beam with an area of 2.5 × 2.5 cm{sup 2} field of view at the isocenter plane and to perform VOI field scans. The Monte Carlo results for the full field scans and the VOI field scans were then used to estimate the AGD for the VOI breast CT technique. Results: The ratios of air kerma ratios and dose measurement results from the Monte Carlo simulation to those from the physical
Monte Carlo study of magnetic behavior of core–shell nanoribbon
Energy Technology Data Exchange (ETDEWEB)
Drissi, L.B., E-mail: ldrissi@fsr.ac.ma [Lab-PHE, Modeling and Simulations, Faculty of Science, Mohammed V University, Rabat (Morocco); Zriouel, S. [Lab-PHE, Modeling and Simulations, Faculty of Science, Mohammed V University, Rabat (Morocco); Bahmad, L. [Lab de Magnétisme et PHE, Faculty of Science, Mohammed V University, Rabat (Morocco)
2015-01-15
Using Monte Carlo simulations within Ising model, we study the magnetic properties and the hysteresis loops of a core–shell nanoribbon, made of spins σ=1/2 core surrounded by spins S=1 shell with anti-ferromagnetic intermediate coupling. We analyze the ground-state phase diagrams in the presence of external magnetic and crystal fields. We show the existence of the compensation temperature and its dependence on the σ–S and S–S couplings. We investigate the effects of the crystal-field, temperature, shell interactions and intermediate coupling on the hysteresis curves. A number of characteristic behaviors are found, such as the occurrence of single and triple hysteresis loops for appropriate values of the system parameters. The obtained results are in good agreement with available experimental and theoretical works. - Highlights: • We study mixed spin (1/2, 1) core–shell nanoribbon using Monte Carlo calculations. • We show the effects of crystal and magnetic fields on thermodynamic quantities. • We give the conditions for the occurrence of compensation temperature. • We describe the influence of the system's parameters on the hysteresis curves.
A Benchmarking Study of High Energy Carbon Ion Induced Neutron Using Several Monte Carlo Codes
Energy Technology Data Exchange (ETDEWEB)
Kim, D. H.; Oh, J. H.; Jung, N. S.; Lee, H. S. [Pohang Accelerator Laboratory, Pohang (Korea, Republic of); Shin, Y. S.; Kwon, D. Y.; Kim, Y. M. [Catholic Univ., Gyeongsan (Korea, Republic of); Oranj, L. Mokhtari [POSTECH, Pohang (Korea, Republic of)
2014-10-15
In this study, the benchmarking study was done for the representative particle interaction of the heavy ion accelerator, especially carbon-induced reaction. The secondary neutron is an important particle in the shielding analysis to define the source term and penetration ability of radiation fields. The performance of each Monte Carlo codes were verified for selected codes: MCNPX 2.7, PHITS 2.64 and FLUKA 2011.2b.6. For this benchmarking study, the experimental data of Kurosawa et al. in the SINBAD database of NEA was applied. The calculated results of the differential neutron yield produced from several materials irradiated by high energy carbon beam reproduced the experimental data well in small uncertainty. But the MCNPX results showed large discrepancy with experimental data, especially at the forward angle. The calculated results were lower a little than the experimental and it was clear in the cases of lower incident carbon energy, thinner target and forward angle. As expected, the influence of different model was found clearly at forward direction. In the shielding analysis, these characteristics of each Monte Carlo codes should be considered and utilized to determine the safety margin of a shield thickness.
Energy Technology Data Exchange (ETDEWEB)
NONE
2001-01-01
In the report, research results discussed in 1999 fiscal year at Nuclear Code Evaluation Committee of Nuclear Code Research Committee were summarized. Present status of Monte Carlo simulation on nuclear energy study was described. Especially, besides of criticality, shielding and core analyses, present status of applications to risk and radiation damage analyses, high energy transport and nuclear theory calculations of Monte Carlo Method was described. The 18 papers are indexed individually. (J.P.N.)
Monte Carlo study for γ+N→π+N at a new compound target
Institute of Scientific and Technical Information of China (English)
无
2008-01-01
An inbuilt compound target composed of carbon and tungsten is designed,and optimized by realistic GEANT4 Monte Carlo simulation.Also,we do a Monte Carlo study for single-pion photoproduction at the target.The results are presented from the simulation of pion yield,angular distribution and spectrum (at θ1ab,θcm=41°).These efforts are important to the coming measurement of the differential cross section for γ+N→π+N.
Zika May Persist for Months in Newborns, Study Shows
... page: https://medlineplus.gov/news/fullstory_160594.html Zika May Persist for Months in Newborns, Study Shows ... There's more bad news when it comes to Zika's effect on infants: A case study suggests the ...
A Study on Person Deixis Used in TV Talk Show
Institute of Scientific and Technical Information of China (English)
肖晓
2014-01-01
Deixis means“pointing” via language. There are many scholars who study person deixis in different discourses. However, few of them have analyzed person deixis used in TV talk show, which is more popular in our daily life. TV talk show is an important face-to-face conversation in which the participants use some person deixis to reach certain goal. This thesis studies the person deixis used in TV talk show especial y three types of unconventional usage of person deixis in the TV talk show discourse.
Feasibility Study of Neutron Dose for Real Time Image Guided Proton Therapy: A Monte Carlo Study
Kim, Jin Sung; Kim, Daehyun; Shin, EunHyuk; Chung, Kwangzoo; Cho, Sungkoo; Ahn, Sung Hwan; Ju, Sanggyu; Chung, Yoonsun; Jung, Sang Hoon; Han, Youngyih
2015-01-01
Two full rotating gantry with different nozzles (Multipurpose nozzle with MLC, Scanning Dedicated nozzle) with conventional cyclotron system is installed and under commissioning for various proton treatment options at Samsung Medical Center in Korea. The purpose of this study is to investigate neutron dose equivalent per therapeutic dose, H/D, to x-ray imaging equipment under various treatment conditions with monte carlo simulation. At first, we investigated H/D with the various modifications of the beam line devices (Scattering, Scanning, Multi-leaf collimator, Aperture, Compensator) at isocenter, 20, 40, 60 cm distance from isocenter and compared with other research groups. Next, we investigated the neutron dose at x-ray equipments used for real time imaging with various treatment conditions. Our investigation showed the 0.07 ~ 0.19 mSv/Gy at x-ray imaging equipments according to various treatment options and intestingly 50% neutron dose reduction effect of flat panel detector was observed due to multi- lea...
Loss of relaxor properties due to dipolar interactions in ferroelectrics: A 2D Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Garcia-Zaldivar, O.; Calderon-Pinar, F.; Pelaiz-Barranco, A. [Physics Faculty - Materials Science and Technology Institute (IMRE), Havana University, La Habana, CP 10400 (Cuba); Diaz-Mendez, R. [Nanophysics Group, Department of Physics, Electric Engineering Faculty, CUJAE, La Habana (Cuba); Group of Complex Systems, Physics Faculty, Havana University, La Habana, CP 10400 (Cuba)
2012-11-15
The behavior of the dielectric response in relaxor ferroelectric materials is studied by means of Monte Carlo simulations of a simple two-dimensional (2D) generic model. It is showed that the shifting with the frequency of the peak of the temperature dependence of the dielectric permittivity {epsilon} can be obtained just by considering a randomly distributed pinning anisotropy for the out-plane projection of the polar nanoregions. It is also showed that the consideration of a weak long-range dipolar interaction between nanodomains continuously drives the system to a non-relaxor ferroelectric state in which a single peak is observed for the dielectric permittivity. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Directory of Open Access Journals (Sweden)
Seshaditya A.
2017-06-01
Full Text Available We consider a gas of interacting electrons in the limit of nearly uniform density and treat the one dimensional (1D, two dimensional (2D and three dimensional (3D cases. We focus on the determination of the correlation part of the kinetic functional by employing a Monte Carlo sampling technique of electrons in space based on an analytic derivation via the Levy-Lieb constrained search principle. Of particular interest is the question of the behaviour of the functional as one passes from 1D to 3D; according to the basic principles of Density Functional Theory (DFT the form of the universal functional should be independent of the dimensionality. However, in practice the straightforward use of current approximate functionals in different dimensions is problematic. Here, we show that going from the 3D to the 2D case the functional form is consistent (concave function but in 1D becomes convex; such a drastic difference is peculiar of 1D electron systems as it is for other quantities. Given the interesting behaviour of the functional, this study represents a basic first-principle approach to the problem and suggests further investigations using highly accurate (though expensive many-electron computational techniques, such as Quantum Monte Carlo.
Study of dispersion forces with quantum Monte Carlo: toward a continuum model for solvation.
Amovilli, Claudio; Floris, Franca Maria
2015-05-28
We present a general method to compute dispersion interaction energy that, starting from London's interpretation, is based on the measure of the electronic electric field fluctuations, evaluated on electronic sampled configurations generated by quantum Monte Carlo. A damped electric field was considered in order to avoid divergence in the variance. Dispersion atom-atom C6 van der Waals coefficients were computed by coupling electric field fluctuations with static dipole polarizabilities. The dipole polarizability was evaluated at the diffusion Monte Carlo level by studying the response of the system to a constant external electric field. We extended the method to the calculation of the dispersion contribution to the free energy of solvation in the framework of the polarizable continuum model. We performed test calculations on pairs of some atomic systems. We considered He in ground and low lying excited states and Ne in the ground state and obtained a good agreement with literature data. We also made calculations on He, Ne, and F(-) in water as the solvent. Resulting dispersion contribution to the free energy of solvation shows the reliability of the method illustrated here.
Monte Carlo dosimetric study of the Flexisource Co-60 high dose rate source
Granero, Domingo; Perez-Calatayud, Jose; Ballester, Facundo
2012-01-01
Purpose Recently, a new HDR 60Co brachytherapy source, Flexisource Co-60, has been developed (Nucletron B.V. Veenendaal, The Netherlands). This study aims to obtain dosimetric data for this source for its use in clinical practice as required by AAPM and ESTRO. Material and methods Two Monte Carlo radiation transport codes were used: Penelope2008 and GEANT4. The source was centrally-positioned in a 100 cm radius water phantom. Absorbed dose and collisional kerma were obtained using 0.01 cm (close) and 0.1 cm (far) sized voxels to provide high-resolution dosimetry near (far from) the source. Dose rate distributions obtained with the two Monte Carlo codes were compared. Results and Discussion Simulations performed with those two radiation transport codes showed an agreement typically within 0.2% for r > 0.8 cm and up to 2% closer to the source. Detailed results of dose distributions are being made available. Conclusions Dosimetric data are provided for the new Flexisource Co-60 source. These data are meant to be used in treatment planning systems in clinical practice. PMID:23346138
Energy Technology Data Exchange (ETDEWEB)
Jabbari, Keyvan; Sarfehnia, Arman; Podgorsak, Ervin B; Seuntjens, Jan P [Medical Physics Unit, McGill University, Montreal General Hospital, 1650 avenue Cedar, Montreal, Quebec H3G 1A4 (Canada)
2007-02-21
The basic characteristics of orthogonal bremsstrahlung beams are studied and the feasibility of improved contrast imaging with such a beam is evaluated. In the context of this work, orthogonal bremsstrahlung beams represent the component of the bremsstrahlung distribution perpendicular to the electron beam impinging on an accelerator target. The BEAMnrc Monte Carlo code was used to study target characteristics, energy spectra and relative fluences of orthogonal beams to optimize target design. The reliability of the simulations was verified by comparing our results with benchmark experiments. Using the results of the Monte Carlo optimization, the targets with various materials and a collimator were designed and built. The primary pencil electron beam from the research port of a Varian Clinac-18 accelerator striking on Al, Pb and C targets was used to create orthogonal beams. For these beams, diagnostic image contrast was tested by placing simple Lucite objects in the path of the beams and comparing image contrast obtained in the orthogonal direction to the one obtained in the forward direction. The simulations for various target materials and various primary electron energies showed that a width of 80% of the continuous-slowing-down approximation range (R{sub CSDA}) is sufficient to remove electron contamination in the orthogonal direction. The photon fluence of the orthogonal beam for high Z targets is larger compared to low Z targets, i.e. by a factor of 20 for W compared to Be. For a 6 MeV electron beam, the mean energy for low Z targets is calculated to be 320 keV for Al and 150 keV for Be, and for a high Z target like Pb to be 980 keV. For irradiation times of 1.2 s in an electron mode of the linac, the contrast of diagnostic images created with orthogonal beams from the Al target is superior to that in the forward direction. The image contrast and the beam profile of the bremsstrahlung beams were also studied. Both the Monte Carlo study and experiment showed
Jabbari, Keyvan; Sarfehnia, Arman; Podgorsak, Ervin B.; Seuntjens, Jan P.
2007-02-01
The basic characteristics of orthogonal bremsstrahlung beams are studied and the feasibility of improved contrast imaging with such a beam is evaluated. In the context of this work, orthogonal bremsstrahlung beams represent the component of the bremsstrahlung distribution perpendicular to the electron beam impinging on an accelerator target. The BEAMnrc Monte Carlo code was used to study target characteristics, energy spectra and relative fluences of orthogonal beams to optimize target design. The reliability of the simulations was verified by comparing our results with benchmark experiments. Using the results of the Monte Carlo optimization, the targets with various materials and a collimator were designed and built. The primary pencil electron beam from the research port of a Varian Clinac-18 accelerator striking on Al, Pb and C targets was used to create orthogonal beams. For these beams, diagnostic image contrast was tested by placing simple Lucite objects in the path of the beams and comparing image contrast obtained in the orthogonal direction to the one obtained in the forward direction. The simulations for various target materials and various primary electron energies showed that a width of 80% of the continuous-slowing-down approximation range (RCSDA) is sufficient to remove electron contamination in the orthogonal direction. The photon fluence of the orthogonal beam for high Z targets is larger compared to low Z targets, i.e. by a factor of 20 for W compared to Be. For a 6 MeV electron beam, the mean energy for low Z targets is calculated to be 320 keV for Al and 150 keV for Be, and for a high Z target like Pb to be 980 keV. For irradiation times of 1.2 s in an electron mode of the linac, the contrast of diagnostic images created with orthogonal beams from the Al target is superior to that in the forward direction. The image contrast and the beam profile of the bremsstrahlung beams were also studied. Both the Monte Carlo study and experiment showed an
Directory of Open Access Journals (Sweden)
A. Sosa
2012-03-01
Full Text Available A study of the dielectric and magnetic properties of multiferroic materials using the Monte Carlo (MC method is presented. Two different systems are considered: the first, ferroelectric-antiferromagnetic (FE-AFM recently studied by X. S. Gaoand J. M. Liu and the second antiferroelectric-ferromagnetic (AFE-FM. Based on the DIFFOUR-Ising hybrid microscopic model developed by Janssen, a Hamiltonian that takes into account the magnetoelectric coupling in both ferroic phases is proposed. The obtained results show that the existence of such coupling modifies the ferroelectric and magnetic ordering in both phases. Additionally, it is shown that the presence of a magnetic or an electric field influences the electric polarization and the magnetization, respectively, making evident the magnetoelectric effect.
Patchy sticky hard spheres: analytical study and Monte Carlo simulations.
Fantoni, Riccardo; Gazzillo, Domenico; Giacometti, Achille; Miller, Mark A; Pastore, Giorgio
2007-12-21
We consider a fluid of hard spheres bearing one or two uniform circular adhesive patches, distributed so as not to overlap. Two spheres interact via a "sticky" Baxter potential if the line joining the centers of the two spheres intersects a patch on each sphere, and via a hard sphere potential otherwise. We analyze the location of the fluid-fluid transition and of the percolation line as a function of the size of the patch (the fractional coverage of the sphere's surface) and of the number of patches within a virial expansion up to third order and within the first two terms (C0 and C1) of a class of closures Cn hinging on a density expansion of the direct correlation function. We find that the locations of the two lines depend sensitively on both the total adhesive coverage and its distribution. The treatment is almost fully analytical within the chosen approximate theory. We test our findings by means of specialized Monte Carlo simulations and find the main qualitative features of the critical behavior to be well captured in spite of the low density perturbative nature of the closure. The introduction of anisotropic attractions into a model suspension of spherical particles is a first step toward a more realistic description of globular proteins in solution.
Monte Carlo design studies for the Cherenkov Telescope Array
Bernlöhr, K; Becherini, Y; Bigas, O Blanch; Carmona, E; Colin, P; Decerprit, G; Di Pierro, F; Dubois, F; Farnier, C; Funk, S; Hermann, G; Hinton, J A; Humensky, T B; Khélifi, B; Kihm, T; Komin, N; Lenain, J -P; Maier, G; Mazin, D; Medina, M C; Moralejo, A; Nolan, S J; Ohm, S; Wilhelmi, E de Oña; Parsons, R D; Arribas, M Paz; Pedaletti, G; Pita, S; Prokoph, H; Rulten, C B; Schwanke, U; Shayduk, M; Stamatescu, V; Vallania, P; Vorobiov, S; Wischnewski, R; Yoshikoshi, T; Zech, A
2012-01-01
The Cherenkov Telescopes Array (CTA) is planned as the future instrument for very-high-energy (VHE) gamma-ray astronomy with a wide energy range of four orders of magnitude and an improvement in sensitivity compared to current instruments of about an order of magnitude. Monte Carlo simulations are a crucial tool in the design of CTA. The ultimate goal of these simulations is to find the most cost-effective solution for given physics goals and thus sensitivity goals or to find, for a given cost, the solution best suited for different types of targets with CTA. Apart from uncertain component cost estimates, the main problem in this procedure is the dependence on a huge number of configuration parameters, both in specifications of individual telescope types and in the array layout. This is addressed by simulation of a huge array intended as a superset of many different realistic array layouts, and also by simulation of array subsets for different telescope parameters. Different analysis methods -- in use with cu...
Persistence length of a polyelectrolyte in salty water: Monte Carlo study.
Nguyen, T T; Shklovskii, B I
2002-08-01
We address the long standing problem of the dependence of the electrostatic persistence length l(e) of a flexible polyelectrolyte (PE) on the screening length r(s) of the solution within the linear Debye-Hückel theory. The standard Odijk, Skolnick, and Fixman (OSF) theory suggests l(e) proportional, variant r(2)s, while some variational theories and some computer simulations suggest l(e) proportional, variant r(s). In this paper, we use Monte Carlo simulations to study the conformation of a simple polyelectrolyte. Using four times longer PEs than in previous simulations and refined methods for the treatment of the simulation data, we show that the results are consistent with the OSF dependence l(e) proportional, variant r(2)s. The linear charge density of the PE, which enters in the coefficient of this dependence is properly renormalized to take into account local fluctuations.
Monte Carlo study of Lefschetz thimble structure in one-dimensional Thirring model at finite density
Fujii, Hirotsugu; Kikukawa, Yoshio
2015-01-01
We consider the one-dimensional massive Thirring model formulated on the lattice with staggered fermions and an auxiliary compact vector (link) field, which is exactly solvable and shows a phase transition with increasing the chemical potential of fermion number: the crossover at a finite temperature and the first order transition at zero temperature. We complexify its path-integration on Lefschetz thimbles and examine its phase transition by hybrid Monte Carlo simulations on the single dominant thimble. We observe a discrepancy between the numerical and exact results in the crossover region for small inverse coupling $\\beta$ and/or large lattice size $L$, while they are in good agreement at the lower and higher density regions. We also observe that the discrepancy persists in the continuum limit keeping the temperature finite and it becomes more significant toward the low-temperature limit. This numerical result is consistent with our analytical study of the model's thimble structure. And these results imply...
A Monte Carlo simulation to study the effect of surface roughness on the performance of RPC
Energy Technology Data Exchange (ETDEWEB)
Ghosh, Tapasi, E-mail: tapasi03@gmail.com [Variable Energy Cyclotron Centre, 1/AF BidhanNagar, Kolkata 700 064 (India); Chattopadhyay, Subhasis [Variable Energy Cyclotron Centre, 1/AF BidhanNagar, Kolkata 700 064 (India)
2012-01-01
The electric field inside a Resistive Plate Chamber (RPC) is likely to be influenced by the non-uniform inner surfaces of the RPC electrodes. We have studied the effect of this field perturbation on the performance of the RPC by a Monte Carlo method, which simulates the generation of signal from the detector. For the present study, we have analyzed the effect of the field variation on the time resolution and efficiency of a 0.3 mm single-gap timing RPC. Finally the results obtained from the Monte Carlo study are compared with an analytical calculation.
Motome, Yukitoshi; Penc, Karlo; Shannon, Nic
2005-01-01
The antiferromagnetic Heisenberg model on a pyrochlore lattice under external magnetic field is studied by classical Monte Carlo simulation. The model includes bilinear and biquadratic interactions; the latter effectively describes the coupling to lattice distortions. The magnetization process shows a half-magnetization plateau at low temperatures, accompanied with strong suppression of the magnetic susceptibility. Temperature dependence of the plateau behavior is clarified. Finite-temperatur...
A δ-function-like peak in the specific heat of two-dimensional vortex lattice： Monte carlo study
Institute of Scientific and Technical Information of China (English)
梁彦天; 曹义刚; 焦正宽
2002-01-01
A repulsive vortex-vortex interaction model was used to numerically study the melting transition of the two-dimensional vortex system with Monte Carlo method. Then a δ-function-like peak in the specific heat was observed and the internal energy showed a sharp drop at the melting temperature, whieh indicated that there exists a first-order melting transition at finite temperatures. The Lindemarm criterion was also investigated and valid, but different from previous simulation results.
Combination of Monte Carlo and transfer matrix methods to study 2D and 3D percolation
Energy Technology Data Exchange (ETDEWEB)
Saleur, H.; Derrida, B.
1985-07-01
In this paper we develop a method which combines the transfer matrix and the Monte Carlo methods to study the problem of site percolation in 2 and 3 dimensions. We use this method to calculate the properties of strips (2D) and bars (3D). Using a finite size scaling analysis, we obtain estimates of the threshold and of the exponents wich confirm values already known. We discuss the advantages and the limitations of our method by comparing it with usual Monte Carlo calculations.
Monte Carlo studies of positron implantation in elemental metallic and multilayer systems
Energy Technology Data Exchange (ETDEWEB)
Ghosh, V.J.; Welch, D.O.; Lynn, K.G.
1992-01-01
We have used a Monte Carlo computer code developed at Brookhaven [sup 1,2] to study the implantation profiles of 1-10 keV positrons incident on a wide range of semi-infinite metals and multilayer systems. Our Monte Carlo program accounts for elastic scattering as well as inelastic scattering from core and valence electrons, and includes the excitation of plasmons. The implantation profiles of positrons in many metals as well as Pd/Al, and Al/Co/Si multilayers are presented. Scaling relations and closed-form expressions representing he implantation profiles are also discussed.
Monte Carlo studies of positron implantation in elemental metallic and multilayer systems
Energy Technology Data Exchange (ETDEWEB)
Ghosh, V.J.; Welch, D.O.; Lynn, K.G.
1992-12-01
We have used a Monte Carlo computer code developed at Brookhaven {sup 1,2} to study the implantation profiles of 1-10 keV positrons incident on a wide range of semi-infinite metals and multilayer systems. Our Monte Carlo program accounts for elastic scattering as well as inelastic scattering from core and valence electrons, and includes the excitation of plasmons. The implantation profiles of positrons in many metals as well as Pd/Al, and Al/Co/Si multilayers are presented. Scaling relations and closed-form expressions representing he implantation profiles are also discussed.
Monte Carlo study of the isotropic-nematic transition in a fluid of thin hard disk
Frenkel, D.; Eppenga, R.
1982-01-01
The first numerical determination of the thermodynamic isotropic-nematic transition in a simple three-dimensional model fluid, viz., a system of infinitely thin hard platelets, is reported. Thermodynamic properties were studied with use of the constant-pressure Monte Carlo method; Widom's particle-i
STUDIES OF FCC HEISENBERG ANTIFERROMAGNETS BY MONTE CARLO SIMULATION ON LARGE SPIN ARRAYS
Minor, W.; Giebultowicz, T.
1988-01-01
We report Monte Carlo studies of fcc Heisenberg antiferromagnets carried out on arrays with 108,000 spins. A lattice with only JNN ≠ 0 was found to exhibit a Type I AF order despite the disordered nature of its ground state. Contrary to previous reports, our data indicate in this case a first order phase transition.
Monte Carlo study on the low momentum μ-π identification of the BESⅢ EM calorimeter
Institute of Scientific and Technical Information of China (English)
WANG Zhi-Gang; L(U) Jun-Guang; HE Kang-Lin; AN Zheng-Hua; CAI Xiao; DONG Ming-Yi; FANG Jian; HU Tao; LIU Wan-Jin; L(U) Qi-Wen; NING Fei-Peng; SUN Li-Jun; SUN Xi-Lei; WANG Xiao-Dong; XUE Zhen; YU Bo-Xiang; ZHANG Ai-Wu; ZHOU Li
2009-01-01
The BESⅢ detector has a high-resolution electromagnetic calorimeter which can be used for low momentum μ-π identification.Based on Monte Carlo simulations, μ-π separation was studied.A multilayer perceptron neural network making use of the defined variables was used to do the identification and a good μ-π separation result was obtained.
Testing the Intervention Effect in Single-Case Experiments: A Monte Carlo Simulation Study
Heyvaert, Mieke; Moeyaert, Mariola; Verkempynck, Paul; Van den Noortgate, Wim; Vervloet, Marlies; Ugille, Maaike; Onghena, Patrick
2017-01-01
This article reports on a Monte Carlo simulation study, evaluating two approaches for testing the intervention effect in replicated randomized AB designs: two-level hierarchical linear modeling (HLM) and using the additive method to combine randomization test "p" values (RTcombiP). Four factors were manipulated: mean intervention effect,…
A study of the XY model by the Monte Carlo method
Suranyi, Peter; Harten, Paul
1987-01-01
The massively parallel processor is used to perform Monte Carlo simulations for the two dimensional XY model on lattices of sizes up to 128 x 128. A parallel random number generator was constructed, finite size effects were studied, and run times were compared with those on a CRAY X-MP supercomputer.
A lattice Monte Carlo study of long chain conformations at solid-polymer melt interfaces
Bitsanis, Ioannis A.; Brinke, Gerrit ten
1993-01-01
In this paper we present a comprehensive lattice Monte Carlo study of long chain conformations at solid-polymer melt interfaces. Segmental scale interfacial features, like the bond orientational distribution were found to be independent of surface-segment energetics, and statistically identical with
Quantum-trajectory Monte Carlo method for study of electron-crystal interaction in STEM.
Ruan, Z; Zeng, R G; Ming, Y; Zhang, M; Da, B; Mao, S F; Ding, Z J
2015-07-21
In this paper, a novel quantum-trajectory Monte Carlo simulation method is developed to study electron beam interaction with a crystalline solid for application to electron microscopy and spectroscopy. The method combines the Bohmian quantum trajectory method, which treats electron elastic scattering and diffraction in a crystal, with a Monte Carlo sampling of electron inelastic scattering events along quantum trajectory paths. We study in this work the electron scattering and secondary electron generation process in crystals for a focused incident electron beam, leading to understanding of the imaging mechanism behind the atomic resolution secondary electron image that has been recently achieved in experiment with a scanning transmission electron microscope. According to this method, the Bohmian quantum trajectories have been calculated at first through a wave function obtained via a numerical solution of the time-dependent Schrödinger equation with a multislice method. The impact parameter-dependent inner-shell excitation cross section then enables the Monte Carlo sampling of ionization events produced by incident electron trajectories travelling along atom columns for excitation of high energy knock-on secondary electrons. Following cascade production, transportation and emission processes of true secondary electrons of very low energies are traced by a conventional Monte Carlo simulation method to present image signals. Comparison of the simulated image for a Si(110) crystal with the experimental image indicates that the dominant mechanism of atomic resolution of secondary electron image is the inner-shell ionization events generated by a high-energy electron beam.
Mean-field and Monte Carlo studies of the magnetization-reversal transition in the Ising model
Energy Technology Data Exchange (ETDEWEB)
Misra, Arkajyoti [Saha Institute of Nuclear Physics, Bidhannagar, Calcutta (India)]. E-mail: arko@cmp.saha.ernet.in; Chakrabarti, Bikas K. [Saha Institute of Nuclear Physics, Bidhannagar, Calcutta (India)]. E-mail: bikas@cmp.saha.ernet.in
2000-06-16
Detailed mean-field and Monte Carlo studies of the dynamic magnetization-reversal transition in the Ising model in its ordered phase under a competing external magnetic field of finite duration have been presented here. An approximate analytical treatment of the mean-field equations of motion shows the existence of diverging length and time scales across this dynamic transition phase boundary. These are also supported by numerical solutions of the complete mean-field equations of motion and the Monte Carlo study of the system evolving under Glauber dynamics in both two and three dimensions. Classical nucleation theory predicts different mechanisms of domain growth in two regimes marked by the strength of the external field, and the nature of the Monte Carlo phase boundary can be comprehended satisfactorily using the theory. The order of the transition changes from a continuous to a discontinuous one as one crosses over from coalescence regime (stronger field) to a nucleation regime (weaker field). Finite-size scaling theory can be applied in the coalescence regime, where the best-fit estimates of the critical exponents are obtained for two and three dimensions. (author)
A Monte Carlo Study on Multiple Output Stochastic Frontiers
DEFF Research Database (Denmark)
Henningsen, Géraldine; Henningsen, Arne; Jensen, Uwe
In the estimation of multiple output technologies in a primal approach, the main question is how to handle the multiple outputs. Often an output distance function is used, where the classical approach is to exploit its homogeneity property by selecting one output quantity as the dependent variable...... of both specifications for the case of a Translog output distance function with respect to different common statistical problems as well as problems arising as a consequence of zero values in the output quantities. Although, our results partly show clear reactions to statistical misspecifications...
Critical behavior of marginal aperiodic sequences: a Monte Carlo study
Branco, Nilton
2007-03-01
We study layered marginal aperiodic sequences for the Ising and q=8 Potts model on a square lattice. The phase transition is continuous for the former and first-order for the latter. Using the Wolff algorithm we calculate critical exponents and the critical temperature for the Potts model when the interaction constant can assume two values, according to an aperiodic sequence: the period-doubling one for the Ising model and the Fibonacci one for the Potts model. These sequences and models chracterize marginal critical behavior, according to the Luck criterion and, therefore, interaction-dependent exponents are expected for a continuous transition. For first-order phase transitions, no study so far has been done on the influence of marginal sequences.
MORGENSTERN, [No Value; FRICK, M; VONDERLINDEN, W
1992-01-01
We present quantum simulation studies for a system of strongly correlated fermions coupled to local anharmonic phonons. The Monte Carlo calculations are based on a generalized version of the Projector Quantum Monte Carlo Method allowing a simultaneous treatment of fermions and dynamical phonons. The
Kadoura, Ahmad
2011-06-06
Lennard‐Jones (L‐J) and Buckingham exponential‐6 (exp‐6) potential models were used to produce isotherms for methane at temperatures below and above critical one. Molecular simulation approach, particularly Monte Carlo simulations, were employed to create these isotherms working with both canonical and Gibbs ensembles. Experiments in canonical ensemble with each model were conducted to estimate pressures at a range of temperatures above methane critical temperature. Results were collected and compared to experimental data existing in literature; both models showed an elegant agreement with the experimental data. In parallel, experiments below critical temperature were run in Gibbs ensemble using L‐J model only. Upon comparing results with experimental ones, a good fit was obtained with small deviations. The work was further developed by adding some statistical studies in order to achieve better understanding and interpretation to the estimated quantities by the simulation. Methane phase diagrams were successfully reproduced by an efficient molecular simulation technique with different potential models. This relatively simple demonstration shows how powerful molecular simulation methods could be, hence further applications on more complicated systems are considered. Prediction of phase behavior of elemental sulfur in sour natural gases has been an interesting and challenging field in oil and gas industry. Determination of elemental sulfur solubility conditions helps avoiding all kinds of problems caused by its dissolution in gas production and transportation processes. For this purpose, further enhancement to the methods used is to be considered in order to successfully simulate elemental sulfur phase behavior in sour natural gases mixtures.
Surface-induced ordering and disordering in face-centered-cubic alloys: A Monte Carlo study
Schweika, W.; Landau, D. P.; Binder, K.
1996-04-01
Using extensive Monte Carlo simulations we have studied phase transitions in a fcc model with antiferromagnetic nearest-neighbor couplings J in the presence of different free surfaces which lead either to surface-induced order or to surface-induced disorder. Our model is a prototype for CuAu-type ordering alloys and shows a strong first-order bulk transition at a temperature kTcb/||J||=1.738 005(50). For free (100) surfaces, we find a continuous surface transition at a temperature Tcs>~Tcb exhibiting critical exponents of the two-dimensional Ising model. Surface-induced ordering occurs as the temperature approaches Tcb and the surface excess order and surface excess energy diverges logarithmically. For a free (111) surface, the surface order vanishes continuously at Tcb accompanied by surface-induced disorder (SID). In addition to a logarithmic divergence of the excess quantities of order and energy, we find further critical exponents which confirm the actual theory of SID and critical wetting and which can be understood in terms of rough interfaces. For both cases of free surfaces, the asymptotic behavior of the squared interfacial width shows the expected logarithmic divergence.
A dynamic Monte Carlo study of anomalous current voltage behaviour in organic solar cells
Energy Technology Data Exchange (ETDEWEB)
Feron, K., E-mail: Krishna.Feron@csiro.au; Fell, C. J. [Centre for Organic Electronics, University of Newcastle, Callaghan, NSW 2308 (Australia); CSIRO Energy Flagship, Newcastle, NSW 2300 (Australia); Zhou, X.; Belcher, W. J.; Dastoor, P. C. [Centre for Organic Electronics, University of Newcastle, Callaghan, NSW 2308 (Australia)
2014-12-07
We present a dynamic Monte Carlo (DMC) study of s-shaped current-voltage (I-V) behaviour in organic solar cells. This anomalous behaviour causes a substantial decrease in fill factor and thus power conversion efficiency. We show that this s-shaped behaviour is induced by charge traps that are located at the electrode interface rather than in the bulk of the active layer, and that the anomaly becomes more pronounced with increasing trap depth or density. Furthermore, the s-shape anomaly is correlated with interface recombination, but not bulk recombination, thus highlighting the importance of controlling the electrode interface. While thermal annealing is known to remove the s-shape anomaly, the reason has been not clear, since these treatments induce multiple simultaneous changes to the organic solar cell structure. The DMC modelling indicates that it is the removal of aluminium clusters at the electrode, which act as charge traps, that removes the anomalous I-V behaviour. Finally, this work shows that the s-shape becomes less pronounced with increasing electron-hole recombination rate; suggesting that efficient organic photovoltaic material systems are more susceptible to these electrode interface effects.
Kinetic Monte Carlo study of triplet-triplet annihilation in organic phosphorescent emitters
van Eersel, H.; Bobbert, P. A.; Coehoorn, R.
2015-03-01
The triplet-triplet annihilation (TTA) rate in organic phosphorescent materials such as used in organic light-emitting diodes is determined predominantly either by the rate of single-step Förster-type triplet-triplet interactions, or by multi-step triplet diffusion. We show how kinetic Monte Carlo simulations may be used to analyze the role of both processes. Under steady state conditions, the effective triplet-triplet interaction rate coefficient, kTT, which is often regarded as a constant, is found to depend actually on the number of excitons lost upon a triplet-triplet interaction process and to show a significant higher-order dependence on the triplet volume density. Under the conditions encountered in transient photoluminescence (PL) studies, kTT is found to be effectively constant in the case of diffusion-dominated TTA. However, for the case of single-step TTA, a strongly different decay of the emission intensity is found, which also deviates from an analytic expression proposed in the literature. We discuss how the transient PL response may be used to make a distinction between both mechanisms. The simulations are applied to recently published work on the dye concentration dependence of the TTA rate in materials based on the archetypal green emitter tris[2-phenylpyridine]iridium (Ir(ppy)3).
Carrier, Jean-Francois; Beaulieu, Luc
2006-03-01
Monte Carlo simulations were used to study the interseed attenuation and the effect of tissue composition on prostate implant dosimetry. Using computed tomography images of postimplant analysis, the precise anatomy of the patient was considered voxel by voxel. The physical density of each voxel was set according to the Hounsfield Unit and the specific elemental composition of each voxel was set depending on the radiation-oncologist organ contours and the local density. Mixes of different tissues were available: muscle, prostate tissue, rectum tissue, adipose tissue, bone and prostate calcification. Typically, more than 300 combinations of elemental composition and density were used for each patient. The Monte Carlo dosimetry results were compared to the clinically approved TG43-based calculations for 30 patients. The results show an interseed attenuation of about 4.5% for the D90 parameter (minimal dose received by 90% of the target volume). The effect of the tissue composition varies from one patient to the other. Globally, the difference between the TG43-based calculations and the Monte Carlo results can reach more than 10 Gy for the D90 values. From a clinical perspective, the difference level can be non-negligible for the target volume and for the surrounding organs at risk.
A Monte Carlo dosimetry study using Henschke applicator for cervical brachytherapy
Energy Technology Data Exchange (ETDEWEB)
Yu, Pei-Chieh [Department of Biomedical Engineering and Environmental Sciences, National Tsing Hua University, 101 Sec. 2, Kung Fu Road, Hsinchu 30013, Taiwan (China); Department of Radiation Oncology, Cathay General Hospital, 280 Renai Rd. Sec.4, Taipei 106, Taiwan (China); Chao, Tsi-Chian [Department of Medical Imaging and Radiological Science, Chang Gung University, 259 Wen-Hwa 1st Road, Kwei-Shan, Tao-Yuan 333, Taiwan (China); Lee, Chung-Chi [Department of Medical Imaging and Radiological Science, Chang Gung University, 259 Wen-Hwa 1st Road, Kwei-Shan, Tao-Yuan 333, Taiwan (China); Department of Radiation Oncology, Chang Gung Memorial Hospital, 5 Fu-Hsin Street, Kwei-Shan, Tao-Yuan 333, Taiwan (China); Wu, Ching-Jung [Department of Radiation Oncology, Cathay General Hospital, 280 Renai Rd. Sec.4, Taipei 106, Taiwan (China); Tung, Chuan-Jong, E-mail: cjtung@mail.cgu.edu.t [Department of Medical Imaging and Radiological Science, Chang Gung University, 259 Wen-Hwa 1st Road, Kwei-Shan, Tao-Yuan 333, Taiwan (China)
2010-07-21
In recent years the Henschke applicator has been widely used for gynecologic patients treated by brachytherapy in Taiwan. However, the commercial brachytherapy planning system did not properly evaluate the dose perturbation caused by the Henschke applicator. Since the European Society for Therapeutic Radiology and Oncology advised that the effect of source shielding should be incorporated into the brachytherapy planning system, it required calculation and comparison of the dose distribution around the applicator. This study used the Monte Carlo MCNP code to simulate the dose distribution in a water phantom that contained the Henschke applicator with one tandem and two ovoids. Three dwell positions of a high dose rate {sup 192}Ir source were simulated by including and excluding the applicator. The mesh tally option of the MCNP was applied to facilitate the calculation of a large number of tallies in the phantom. The voxel size effect and the charge particle equilibrium were studied by comparing the results calculated with different tally options. The calculated results showed that the brachytherapy planning system overestimated the rectal dose and that the shielding material in the applicator contributed more than 40% to the rectal dose.
Vu, Ngoc-Thanh; Jack, David B.
We have studied the order-disorder phase transitions of carbon monoxide layers adsorbed on sodium chloride and lithium flouride substrates using the Metropolis Monte Carlo method. The simulations have been performed in the temperature range from 5 K to 60 K. At low temperature and monolayer coverage, both of these systems form ordered phases which disorder as the temperature is increased. The transition temperature (Tc) is between 30 K and 35 K for CO/NaCl, and from 40 K to 45 K for CO/LiF. Below Tc, both systems have an ordered p(2 × 1) type structure due to correlated azimuthal orientations. Above Tc, both systems undergo a phase transition to an azimuthally disordered p(1 × 1) structure, i.e. one with no preferred orientation in the surface plane. The heat capacity shows a characteristic divergence at the transition temperature. Coverages of less than a monolayer of the CO/NaCl system have also been studied. The CO molecules are found to aggregate and form islands with an ordered structure in the middle of the islands. These islands also undergo an order-disorder transition but at lower temperatures. Multilayer systems were found to destabilize the p(2 × 1) structure of the bottommost layer in favor of a p(1 × 1) structure with the upper layers adopting the bulk structure.
FLUKA Monte Carlo for Basic Dosimetric Studies of Dual Energy Medical Linear Accelerator
Directory of Open Access Journals (Sweden)
K. Abdul Haneefa
2014-01-01
Full Text Available General purpose Monte Carlo code for simulation of particle transport is used to study the basic dosimetric parameters like percentage depth dose and dose profiles and compared with the experimental measurements from commercial dual energy medical linear accelerator. Varian Clinac iX medical linear accelerator with dual energy photon beams (6 and 15 MV is simulated using FLUKA. FLAIR is used to visualize and edit the geometry. Experimental measurements are taken for 100 cm source-to-surface (SSD in 50 × 50 × 50 cm3 PTW water phantom using 0.12 cc cylindrical ionization chamber. Percentage depth dose for standard square field sizes and dose profiles for various depths are studied in detail. The analysis was carried out using ROOT (a DATA analysis frame work developed at CERN system. Simulation result shows good agreement in percentage depth dose and beam profiles with the experimental measurements for Varian Clinac iX dual energy medical linear accelerator.
Numerical Study of Light Transport in Apple Models Based on Monte Carlo Simulations
Directory of Open Access Journals (Sweden)
Mohamed Lamine Askoura
2015-12-01
Full Text Available This paper reports on the quantification of light transport in apple models using Monte Carlo simulations. To this end, apple was modeled as a two-layer spherical model including skin and flesh bulk tissues. The optical properties of both tissue types used to generate Monte Carlo data were collected from the literature, and selected to cover a range of values related to three apple varieties. Two different imaging-tissue setups were simulated in order to show the role of the skin on steady-state backscattering images, spatially-resolved reflectance profiles, and assessment of flesh optical properties using an inverse nonlinear least squares fitting algorithm. Simulation results suggest that apple skin cannot be ignored when a Visible/Near-Infrared (Vis/NIR steady-state imaging setup is used for investigating quality attributes of apples. They also help to improve optical inspection techniques in the horticultural products.
Monte Carlo study of double logarithms in the small x region
Chachamis, G.; Sabio Vera, A.
2016-04-01
We investigate the effect of the resummation of collinear double logarithms in the Balitsky-Fadin-Kuraev-Lipatov (BFKL) gluon Green function using the Monte Carlo event generator BFKLex. The resummed collinear terms in transverse momentum space were calculated by Sabio Vera [Nucl. Phys. B722, 65 (2005)] and correspond to the addition to the next-to-leading order BFKL kernel of a Bessel function of the first kind whose argument contains the strong coupling and a double logarithm of the ratio of the squared transverse momenta of the Reggeized gluons. We discuss how these additional terms improve the collinear convergence of the whole approach and reduce the asymptotic growth with energy of the cross sections. Taking advantage of the Monte Carlo implementation, we show how the new results reduce the diffusion of the gluon ladder into infrared and ultraviolet transverse momentum scales, while strongly affecting final state configurations by reducing the minijet multiplicity.
A Monte Carlo study of double logarithms in the small x region
Chachamis, G
2015-01-01
We investigate the effect of the resummation of collinear double logarithms in the BFKL gluon Green function using the Monte Carlo event generator BFKLex. The resummed collinear terms in transverse momentum space were calculated in Ref. [1] and correspond to the addition to the NLO BFKL kernel of a Bessel function of the first kind whose argument contains the strong coupling and a double logarithm of the ratio of the squared transverse momenta of the reggeized gluons. We discuss how these additional terms improve the collinear convergence of the whole approach and reduce the asymptotic growth with energy of cross sections. Taking advantage of the Monte Carlo implementation, we show how the new results reduce the diffusion of the gluon ladder into infrared and ultraviolet transverse momentum scales, while strongly affecting final state configurations by reducing the mini-jet multiplicity.
Energy Technology Data Exchange (ETDEWEB)
Zevallos-Chavez, Juan Y.; Pires, Carlos Augusto; Zahn, Guilherme Soares [Instituto de Pesquisas Energeticas e Nucleares (IPEN), Sao Paulo, SP (Brazil)]. E-mail: juan@if.usp.br; Genezini, Frederico Antonio [Centro Regional de Ciencias Nucleares (CRCN), Recife, PE (Brazil)). E-mail: Cruz, Manoel Tiago F. da (Sao Paulo Univ., SP (Brazil). Inst. de Fisica
2005-07-01
The detection efficiency of a Germanium detector was measured in the energy range of 80 keV up to 1 MeV. A model function to fit the efficiency data was used, containing an absorbing window factor. The results were compared with a Monte Carlo simulation of the photon interactions where, the nominal dimensions were varied in order to check the low-energy behavior of the efficiency curve. The Monte Carlo results showed to be in good agreement with the experimental ones when the nominal dimensions of the crystal, except for its dead layer thickness, were used. This difference in the dead layer was attributed to its non-uniformity. (author)
Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study.
Tokár, K; Derian, R; Mitas, L; Štich, I
2016-02-14
Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.
Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Tokár, K.; Derian, R. [Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava (Slovakia); Mitas, L. [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202 (United States); Štich, I., E-mail: ivan.stich@savba.sk [Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava (Slovakia); Ruprecht A. Institute of Technology, Bratislava (Slovakia)
2016-02-14
Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.
Transitions between imperfectly ordered crystalline structures: A phase switch Monte Carlo study
Wilms, Dorothea; Wilding, Nigel B.; Binder, Kurt
2012-01-01
A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at constant particle number from an initial value D_0, for which a crystalline structure commensurate with the imposed periodicity fits, to smaller values, a succession of phase transitions to imperfectly ordered structures occur. These structures have a reduced...
Critical Exponents of the Classical 3D Heisenberg Model A Single-Cluster Monte Carlo Study
Holm, C; Holm, Christian; Janke, Wolfhard
1993-01-01
We have simulated the three-dimensional Heisenberg model on simple cubic lattices, using the single-cluster Monte Carlo update algorithm. The expected pronounced reduction of critical slowing down at the phase transition is verified. This allows simulations on significantly larger lattices than in previous studies and consequently a better control over systematic errors. In one set of simulations we employ the usual finite-size scaling methods to compute the critical exponents $\
Monte Carlo Study of the Anisotropic Heisenberg Antiferromagnet on the Triangular Lattice
Stephan, W.; Southern, B. W.
1999-01-01
We report a Monte Carlo study of the classical antiferromagnetic Heisenberg model with easy axis anisotropy on the triangular lattice. Both the free energy cost for long wavelength spin waves as well as for the formation of free vortices are obtained from the spin stiffness and vorticity modulus respectively. Evidence for two distinct Kosterlitz-Thouless types of defect-mediated phase transitions at finite temperatures is presented.
Shahla Ahmadi; Hossein Rajabi; Farshid Babapoor; Faraz Kalantari
2011-01-01
Introduction: The main goal of SPECT imaging is to determine activity distribution inside the organs of the body. However, due to photon attenuation, it is almost impossible to do a quantitative study. In this paper, we suggest a mathematical relationship between activity distribution and its corresponding projections using a transfer matrix. Monte Carlo simulation was used to find a precise transfer matrix including the effects of photon attenuation. Material and Methods: List mode output o...
Monte Carlo Study of the Xy-Model on SIERPIŃSKI Carpet
Mitrović, Božidar; Przedborski, Michelle A.
2014-09-01
We have performed a Monte Carlo (MC) study of the classical XY-model on a Sierpiński carpet, which is a planar fractal structure with infinite order of ramification and fractal dimension 1.8928. We employed the Wolff cluster algorithm in our simulations and our results, in particular those for the susceptibility and the helicity modulus, indicate the absence of finite-temperature Berezinskii-Kosterlitz-Thouless (BKT) transition in this system.
Jansen, A P J
1995-01-01
We present results of a Monte Carlo study of temperature-programmed desorption in a model system with attractive lateral interactions. It is shown that even for weak interactions there are large shifts of the peak maximum temperatures with initial coverage. The system has a transition temperature below which the desorption has a negative order. An analytical expression for this temperature is derived. The relation between the model and real systems is discussed.
Energy Technology Data Exchange (ETDEWEB)
Zaim, A. [LPMMS, Faculte des Sciences, B.P. 11201, Zitoune, Meknes (Morocco); LPSMS, FST Errachidia, B.P. 509, Boutalamine, Errachidia (Morocco); Kerouad, M. [LPMMS, Faculte des Sciences, B.P. 11201, Zitoune, Meknes (Morocco)], E-mail: kerouad@fs-umi.ac.ma; EL Amraoui, Y. [LPSMS, FST Errachidia, B.P. 509, Boutalamine, Errachidia (Morocco)
2009-04-15
Monte Carlo simulation has been used to study the magnetic properties and hysteresis loops of a single nanocube, consisting of a ferromagnetic core of spin-1/2 surrounded by a ferromagnetic shell of spin-1 with antiferromagnetic interface coupling. We find a number of characteristic phenomena. In particular, the effects of the shell coupling and the interface coupling on both the compensation temperature and the magnetization profiles are investigated. The effects of the interface coupling on the hysteresis loops are also examined.
Monte Carlo study of receptor-lipid raft formation on a cell membrane
Yu-Yang, Paul; Srinivas Reddy, A.; Raychaudhuri, Subhadip
2012-02-01
Receptors are cell surface molecules that bind with extracellular ligand molecules leading to propagation of downstream signals and cellular activation. Even though ligand binding-induced formation of receptor-lipid rafts has been implicated in such a process, the formation mechanism of such large stable rafts is not understood. We present findings from our Monte Carlo (MC) simulations involving (i) receptor interaction with the membrane lipids and (ii) lipid-lipid interactions between raft forming lipids. We have developed a hybrid MC simulation method that combines a probabilistic MC simulation with an explicit free energy-based MC scheme. Some of the lipid-mediated interactions, such as the cholesterol-lipid interactions, are simulated in an implicit way. We examine the effect of varying attractive interactions between raft forming lipids and ligand-bound receptors and show that strong coupling between receptor-receptor and receptor-sphingolipid molecules generate raft formation similar to that observed in recent biological experiments. We study the effect of variation of receptor affinity for ligands (as happens in adaptive immune cells) on raft formation. Such affinity dependence in receptor-lipid raft formation provides insight into important problems in B cell biology.
Monte Carlo study of the magnetic properties of frozen and non-interacting nanoparticles
Energy Technology Data Exchange (ETDEWEB)
Arantes, Fabiana R.; Cornejo, Daniel R., E-mail: cornejo@if.usp.br [Universidade de Sao Paulo, Instituto de Fisica (Brazil)
2013-09-15
The transition from the blocked to the superparamagnetic regime in non-interacting and frozen magnetite nanoparticles with diameters of about 10 nm was studied using the Monte Carlo method with the Metropolis algorithm. The behavior of the blocking temperature (T{sub B}) was analyzed for different nanoparticle systems. For ensembles of homogeneous nanoparticles, T{sub B} showed a linear dependence on the exchange constant, which is the main factor that determines T{sub B}. Comparatively, the dependence of T{sub B} on the magnetocrystalline anisotropy constant was much weaker and nonlinear. It was observed that T{sub B} decreases with the decreasing particle size following a finite-size scaling theory. Systems of nanoparticles with a core/dead-layer structure exhibited a lower T{sub B} than the corresponding homogeneous nanoparticles. It was verified that the presence of a thin, hard layer on the nanoparticles surface, where the exchange interaction was improved, produced a significant increase in the blocking temperature.
Worm Monte Carlo study of the honeycomb-lattice loop model
Energy Technology Data Exchange (ETDEWEB)
Liu Qingquan, E-mail: liuqq@mail.ustc.edu.c [Hefei National Laboratory for Physical Sciences at Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei, 230027 (China); Deng Youjin, E-mail: yjdeng@ustc.edu.c [Hefei National Laboratory for Physical Sciences at Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei, 230027 (China); Garoni, Timothy M., E-mail: t.garoni@ms.unimelb.edu.a [ARC Centre of Excellence for Mathematics and Statistics of Complex Systems, Department of Mathematics and Statistics, University of Melbourne, Victoria 3010 (Australia)
2011-05-11
We present a Markov-chain Monte Carlo algorithm of worm type that correctly simulates the O(n) loop model on any (finite and connected) bipartite cubic graph, for any real n>0, and any edge weight, including the fully-packed limit of infinite edge weight. Furthermore, we prove rigorously that the algorithm is ergodic and has the correct stationary distribution. We emphasize that by using known exact mappings when n=2, this algorithm can be used to simulate a number of zero-temperature Potts antiferromagnets for which the Wang-Swendsen-Kotecky cluster algorithm is non-ergodic, including the 3-state model on the kagome lattice and the 4-state model on the triangular lattice. We then use this worm algorithm to perform a systematic study of the honeycomb-lattice loop model as a function of n{<=}2, on the critical line and in the densely-packed and fully-packed phases. By comparing our numerical results with Coulomb gas theory, we identify a set of exact expressions for scaling exponents governing some fundamental geometric and dynamic observables. In particular, we show that for all n{<=}2, the scaling of a certain return time in the worm dynamics is governed by the magnetic dimension of the loop model, thus providing a concrete dynamical interpretation of this exponent. The case n>2 is also considered, and we confirm the existence of a phase transition in the 3-state Potts universality class that was recently observed via numerical transfer matrix calculations.
Kasperski, Adam; Nieckarz, Damian; Szabelski, Paweł
2015-11-01
Surface confined self-assembly of functional star-shaped organic molecules is a promising method to create nanoporous networks with tailorable structure and functions. In this work we use the Monte Carlo simulation method to demonstrate how the morphology of these supramolecular assemblies can be tuned by manipulating intrinsic parameters of the building blocks and modified by the presence of co-adsorbed metal atoms. To that purpose we study the 2D self-assembly of planar cruciform molecules modeled as collections of interconnected segments, some of which were activated to represent discrete interaction centers. We consider a few exemplary adsorbed systems in which the molecules with different size, aspect ratio and intramolecular distribution of active centers form superstructures stabilized by short-range segment-segment interactions or by metal-segment interactions. These two situations correspond to supramolecular assemblies sustained by, for example, hydrogen bonding and metal-organic ligand coordination, respectively. The simulated results show that proper encoding of intramolecular interactions into the cruciform building bricks allows for directing the self-assembly towards largely diversified structures ranging from nanoclusters to porous grids. The obtained findings can facilitate designing and optimization of molecular networks comprising cross-shaped units including functionalized porphyrins and phthalocyanines and they can be helpful in preliminary selection of these building blocks.
Institute of Scientific and Technical Information of China (English)
DONG Shuai; ZHU Han; LIU Jun-ming
2006-01-01
Earlier theoretical approaches to manganites mainly stern from magnetic framework in which the electronic transports are thought to be spin-dependent and the double exchange plays a vital role.However,quite a number of experimental observations cannot be explained in the magnetic framework,yet.For example,multiplicate insulator-metal transitions and resistivity reduction induced by perturbations other than magnetic field,such as electric current,are not well understood in this framework.Here we present a comprehensive analysis on the magnetic framework and give a Monte Carlo study on the resistivity of a charge ordered/disordered model without accounting for the spin degree of freedom.The result shows a colossal resistivity change as a resultant of the transition between two types of insulated states.This transition has intrinsic difference from the popular insulated-to-metallic transition in the magnetic framework.The present scenario can be used to explain some experimental facts for electronic transports in manganites,which are not accessible in the magnetic framework.
Neutron production from flattening filter free high energy medical linac: A Monte Carlo study
Najem, M. A.; Abolaban, F. A.; Podolyák, Z.; Spyrou, N. M.
2015-11-01
One of the problems arising from using a conventional linac at high energy (>8 MV) is the production of neutrons. One way to reduce neutron production is to remove the flattening filter (FF). The main purpose of this work was to study the effect of FF removal on neutron fluence and neutron dose equivalent inside the treatment room at different photon beam energies. Several simulations based on Monte Carlo techniques were carried out in order to calculate the neutron fluence at different locations in the treatment room from different linac energies with and without a FF. In addition, a step-and-shoot intensity modulated radiotherapy (SnS IMRT) for prostate cancer was modelled using the 15 MV photon beam with and without a FF on a water phantom to calculate the neutron dose received in a full treatment. The results obtained show a significant drop-off in neutrons fluence and dose equivalent when the FF was removed. For example, the neutron fluence was decreased by 54%, 76% and 75% for 10, 15 and 18 MV, respectively. This can decrease the neutron dose to the patient as well as reduce the shielding cost of the treatment room. The neutron dose equivalent of the SnS IMRT for prostate cancer was reduced significantly by 71.3% when the FF was removed. It can be concluded that the flattening filter removal from the head of the linac could reduce the risk of causing secondary cancers and the shielding cost of radiotherapy treatment rooms.
A study of the fluctuations of the optical properties of a turbid media through Monte Carlo method
Terán-Bobadilla, Emiliano
2015-01-01
In this work we present a theoretical study on the propagation of light in heterogeneous systems with fluctuating optical properties. To understand the consequences of the fluctuations we perform numerical calculations with uniform and non uniforms systems using Monte Carlo simulations. We consider two distributions to represent a non-uniform medium: delta function and an exponential negative distributions.The results show that even with finite moments distributions, may require a large number of interactions for a convergence towards Gaussian statistics. This can be important when estimating the optical properties of thin films.
Ghana Fiasco Shows Risks of Faculty-Led Study Trips
Fischer, Karin
2007-01-01
This article illustrates the importance of preparation for professors who take students overseas. A University of Washington study-abroad program in Ghana that was cut short last summer after the medical evacuation of half of its participants highlights the potential hazards associated with programs led by individual faculty members who may lack…
Study of the point spread function (PSF) for 123I SPECT imaging using Monte Carlo simulation
Cot, A.; Sempau, J.; Pareto, D.; Bullich, S.; Pavía, J.; Calviño, F.; Ros, D.
2004-07-01
The iterative reconstruction algorithms employed in brain single-photon emission computed tomography (SPECT) allow some quantitative parameters of the image to be improved. These algorithms require accurate modelling of the so-called point spread function (PSF). Nowadays, most in vivo neurotransmitter SPECT studies employ pharmaceuticals radiolabelled with 123I. In addition to an intense line at 159 keV, the decay scheme of this radioisotope includes some higher energy gammas which may have a non-negligible contribution to the PSF. The aim of this work is to study this contribution for two low-energy high-resolution collimator configurations, namely, the parallel and the fan beam. The transport of radiation through the material system is simulated with the Monte Carlo code PENELOPE. We have developed a main program that deals with the intricacies associated with tracking photon trajectories through the geometry of the collimator and detection systems. The simulated PSFs are partly validated with a set of experimental measurements that use the 511 keV annihilation photons emitted by a 18F source. Sensitivity and spatial resolution have been studied, showing that a significant fraction of the detection events in the energy window centred at 159 keV (up to approximately 49% for the parallel collimator) are originated by higher energy gamma rays, which contribute to the spatial profile of the PSF mostly outside the 'geometrical' region dominated by the low-energy photons. Therefore, these high-energy counts are to be considered as noise, a fact that should be taken into account when modelling PSFs for reconstruction algorithms. We also show that the fan beam collimator gives higher signal-to-noise ratios than the parallel collimator for all the source positions analysed.
What gastric cancer proteomic studies show about gastric carcinogenesis?
Leal, Mariana Ferreira; Wisnieski, Fernanda; de Oliveira Gigek, Carolina; do Santos, Leonardo Caires; Calcagno, Danielle Queiroz; Burbano, Rommel Rodriguez; Smith, Marilia Cardoso
2016-08-01
Gastric cancer is a complex, heterogeneous, and multistep disease. Over the past decades, several studies have aimed to determine the molecular factors that lead to gastric cancer development and progression. After completing the human genome sequencing, proteomic technologies have presented rapid progress. Differently from the relative static state of genome, the cell proteome is dynamic and changes in pathologic conditions. Proteomic approaches have been used to determine proteome profiles and identify differentially expressed proteins between groups of samples, such as neoplastic and nonneoplastic samples or between samples of different cancer subtypes or stages. Therefore, proteomic technologies are a useful tool toward improving the knowledge of gastric cancer molecular pathogenesis and the understanding of tumor heterogeneity. This review aimed to summarize the proteins or protein families that are frequently identified by using high-throughput screening methods and which thus may have a key role in gastric carcinogenesis. The increased knowledge of gastric carcinogenesis will clearly help in the development of new anticancer treatments. Although the studies are still in their infancy, the reviewed proteins may be useful for gastric cancer diagnosis, prognosis, and patient management.
Prompt gamma ray imaging for verification of proton boron fusion therapy: A Monte Carlo study.
Shin, Han-Back; Yoon, Do-Kun; Jung, Joo-Young; Kim, Moo-Sub; Suh, Tae Suk
2016-10-01
The purpose of this study was to verify acquisition feasibility of a single photon emission computed tomography image using prompt gamma rays for proton boron fusion therapy (PBFT) and to confirm an enhanced therapeutic effect of PBFT by comparison with conventional proton therapy without use of boron. Monte Carlo simulation was performed to acquire reconstructed image during PBFT. We acquired percentage depth dose (PDD) of the proton beams in a water phantom, energy spectrum of the prompt gamma rays, and tomographic images, including the boron uptake region (BUR; target). The prompt gamma ray image was reconstructed using maximum likelihood expectation maximisation (MLEM) with 64 projection raw data. To verify the reconstructed image, both an image profile and contrast analysis according to the iteration number were conducted. In addition, the physical distance between two BURs in the region of interest of each BUR was measured. The PDD of the proton beam from the water phantom including the BURs shows more efficient than that of conventional proton therapy on tumour region. A 719keV prompt gamma ray peak was clearly observed in the prompt gamma ray energy spectrum. The prompt gamma ray image was reconstructed successfully using 64 projections. Different image profiles including two BURs were acquired from the reconstructed image according to the iteration number. We confirmed successful acquisition of a prompt gamma ray image during PBFT. In addition, the quantitative image analysis results showed relatively good performance for further study. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.
A Monte Carlo study of thin spin-1 Ising films with surface exchange enhancement
Tucker, J W
2000-01-01
Using extensive Monte Carlo simulations the effect of surface exchange enhancement on ultrathin spin-1 Ising films (having simple cubic symmetry) ranging in thickness from L=3 to 8 atomic layers, has been studied. The simulations were performed on systems containing up to just over 15000 spins with periodic boundary conditions imposed in directions perpendicular to the film thickness. Within the resolution of the Monte Carlo data, it was concluded that the ratio of surface to bulk exchange interaction strengths, J sub s /J sub b) sub c sub r sub i sub t , at which the critical temperatures of the film and bulk material were equal, was independent of L, as predicted by mean field and effective field theories. However, the value of J sub s /J sub b) sub c sub r sub i sub t is spin dependent. It was found that for the spin-1 Ising films, J sub s /J sub b) sub c sub r sub i sub t =1.45, significantly below the value 1.52 obtained by Monte Carlo simulation for the spin ((1)/(2)) system reported in the literature.
The proton therapy nozzles at Samsung Medical Center: A Monte Carlo simulation study using TOPAS
Chung, Kwangzoo; Kim, Jinsung; Kim, Dae-Hyun; Ahn, Sunghwan; Han, Youngyih
2015-07-01
To expedite the commissioning process of the proton therapy system at Samsung Medical Center (SMC), we have developed a Monte Carlo simulation model of the proton therapy nozzles by using TOol for PArticle Simulation (TOPAS). At SMC proton therapy center, we have two gantry rooms with different types of nozzles: a multi-purpose nozzle and a dedicated scanning nozzle. Each nozzle has been modeled in detail following the geometry information provided by the manufacturer, Sumitomo Heavy Industries, Ltd. For this purpose, the novel features of TOPAS, such as the time feature or the ridge filter class, have been used, and the appropriate physics models for proton nozzle simulation have been defined. Dosimetric properties, like percent depth dose curve, spreadout Bragg peak (SOBP), and beam spot size, have been simulated and verified against measured beam data. Beyond the Monte Carlo nozzle modeling, we have developed an interface between TOPAS and the treatment planning system (TPS), RayStation. An exported radiotherapy (RT) plan from the TPS is interpreted by using an interface and is then translated into the TOPAS input text. The developed Monte Carlo nozzle model can be used to estimate the non-beam performance, such as the neutron background, of the nozzles. Furthermore, the nozzle model can be used to study the mechanical optimization of the design of the nozzle.
Mazonakis, Michalis; Tzedakis, Antonis; Damilakis, John; Varveris, Haris; Kachris, Stefanos; Gourtsoyiannis, Nicholas
2006-04-21
The purpose of this study was to estimate the scattered dose to thyroid from prophylactic cranial irradiation during childhood. The MCNP transport code and mathematical phantoms representing the average individual at ages 3, 5, 10, 15 and 18 years old were employed to simulate cranial radiotherapy using two lateral opposed fields. The mean radiation dose received by the thyroid gland was calculated. A 10 cm thick lead block placed on the patient's couch to shield the thyroid was simulated by MCNP code. The Monte Carlo model was validated by measuring the scattered dose to the unshielded and shielded thyroid using three different humanoid phantoms and thermoluminescense dosimetry. For a cranial dose of 18 Gy, the thyroid dose obtained by Monte Carlo calculations varied from 47 to 79 cGy depending upon the age of the child. Appropriate placement of the couch block resulted in a thyroid dose reduction by 39 to 54%. Thyroid dose values at all possible positions of the radiosensitive gland with respect to the inferior field edge at five different patient ages were found. The mean difference between Monte Carlo results and thyroid dose measurements was 9.6%.
Mazonakis, Michalis; Tzedakis, Antonis; Damilakis, John; Varveris, Haris; Kachris, Stefanos; Gourtsoyiannis, Nicholas
2006-04-01
The purpose of this study was to estimate the scattered dose to thyroid from prophylactic cranial irradiation during childhood. The MCNP transport code and mathematical phantoms representing the average individual at ages 3, 5, 10, 15 and 18 years old were employed to simulate cranial radiotherapy using two lateral opposed fields. The mean radiation dose received by the thyroid gland was calculated. A 10 cm thick lead block placed on the patient's couch to shield the thyroid was simulated by MCNP code. The Monte Carlo model was validated by measuring the scattered dose to the unshielded and shielded thyroid using three different humanoid phantoms and thermoluminescense dosimetry. For a cranial dose of 18 Gy, the thyroid dose obtained by Monte Carlo calculations varied from 47 to 79 cGy depending upon the age of the child. Appropriate placement of the couch block resulted in a thyroid dose reduction by 39 to 54%. Thyroid dose values at all possible positions of the radiosensitive gland with respect to the inferior field edge at five different patient ages were found. The mean difference between Monte Carlo results and thyroid dose measurements was 9.6%.
Energy Technology Data Exchange (ETDEWEB)
Silva-Rodríguez, Jesús, E-mail: jesus.silva.rodriguez@sergas.es; Aguiar, Pablo, E-mail: pablo.aguiar.fernandez@sergas.es [Fundación Ramón Domínguez, Santiago de Compostela, Galicia (Spain); Servicio de Medicina Nuclear, Complexo Hospitalario Universidade de Santiago de Compostela (USC), 15782, Galicia (Spain); Grupo de Imaxe Molecular, Instituto de Investigación Sanitarias (IDIS), Santiago de Compostela, 15706, Galicia (Spain); Sánchez, Manuel; Mosquera, Javier; Luna-Vega, Víctor [Servicio de Radiofísica y Protección Radiológica, Complexo Hospitalario Universidade de Santiago de Compostela (USC), 15782, Galicia (Spain); Cortés, Julia; Garrido, Miguel [Servicio de Medicina Nuclear, Complexo Hospitalario Universitario de Santiago de Compostela, 15706, Galicia, Spain and Grupo de Imaxe Molecular, Instituto de Investigación Sanitarias (IDIS), Santiago de Compostela, 15706, Galicia (Spain); Pombar, Miguel [Servicio de Radiofísica y Protección Radiológica, Complexo Hospitalario Universitario de Santiago de Compostela, 15706, Galicia (Spain); Ruibal, Álvaro [Servicio de Medicina Nuclear, Complexo Hospitalario Universidade de Santiago de Compostela (USC), 15782, Galicia (Spain); Grupo de Imaxe Molecular, Instituto de Investigación Sanitarias (IDIS), Santiago de Compostela, 15706, Galicia (Spain); Fundación Tejerina, 28003, Madrid (Spain)
2014-05-15
Purpose: Current procedure guidelines for whole body [18F]fluoro-2-deoxy-D-glucose (FDG)-positron emission tomography (PET) state that studies with visible dose extravasations should be rejected for quantification protocols. Our work is focused on the development and validation of methods for estimating extravasated doses in order to correct standard uptake value (SUV) values for this effect in clinical routine. Methods: One thousand three hundred sixty-seven consecutive whole body FDG-PET studies were visually inspected looking for extravasation cases. Two methods for estimating the extravasated dose were proposed and validated in different scenarios using Monte Carlo simulations. All visible extravasations were retrospectively evaluated using a manual ROI based method. In addition, the 50 patients with higher extravasated doses were also evaluated using a threshold-based method. Results: Simulation studies showed that the proposed methods for estimating extravasated doses allow us to compensate the impact of extravasations on SUV values with an error below 5%. The quantitative evaluation of patient studies revealed that paravenous injection is a relatively frequent effect (18%) with a small fraction of patients presenting considerable extravasations ranging from 1% to a maximum of 22% of the injected dose. A criterion based on the extravasated volume and maximum concentration was established in order to identify this fraction of patients that might be corrected for paravenous injection effect. Conclusions: The authors propose the use of a manual ROI based method for estimating the effectively administered FDG dose and then correct SUV quantification in those patients fulfilling the proposed criterion.
Muller, A.E.; Schmitt-Hoffmann, A.H.; Punt, N.; Mouton, J.W.
2013-01-01
Monte Carlo simulation (MCS) of antimicrobial dosage regimens during drug development to derive predicted target attainment values is frequently used to choose the optimal dose for the treatment of patients in phase 2 and 3 studies. A criticism is that pharmacokinetic (PK) parameter estimates and va
A kinetic Monte Carlo study of desorption of H2 from graphite (0001)
Gavardi, E; Hornekaer, L; 10.1016/j.cplett.2009.07.003
2009-01-01
The formation of H2 in the interstellar medium proceeds on the surfaces of silicate or carbonaceous particles. To get a deeper insight of its formation on the latter substrate, this letter focuses on H2 desorption from graphite (0001) in Temperature-Programmed-Desorption Monte-Carlo simulations. The results are compared to experimental results which show two main peaks and an intermediate shoulder for high initial coverage. The simulation program includes barriers obtained by ab-initio methods and is further optimised to match two independent experimental observations. The simulations reproduce the two experimental observed desorption peaks. Additionally, a possible origin of the intermediate peak is given.
Fixed-node diffusion Monte Carlo study of the structures of m-benzyne
Al-Saidi, W A
2008-01-01
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multi-configuration self-consistent field trial wave functions which are constructed from a carefully selected 8-electrons-in-8-orbitals complete active space [CAS(8,8)], with CSF coefficients that are reoptimized in the presence of a Jastrow factor. The DMC calculations show that the monocyclic structure is lower in energy than the bicyclic structure by 1.9(2) kcal/mole, in excellent agreement with the best coupled cluster results.
Fourkal, E; Li, J S; Xiong, W; Nahum, A; Ma, C M
2003-12-21
In this paper we present Monte Carlo studies of intensity modulated radiation therapy using laser-accelerated proton beams. Laser-accelerated protons coming out of a solid high-density target have broad energy and angular spectra leading to dose distributions that cannot be directly used for therapeutic applications. Through the introduction of a spectrometer-like particle selection system that delivers small pencil beams of protons with desired energy spectra it is feasible to use laser-accelerated protons for intensity modulated radiotherapy. The method presented in this paper is a three-dimensional modulation in which the proton energy spectrum and intensity of each individual beamlet are modulated to yield a homogeneous dose in both the longitudinal and lateral directions. As an evaluation of the efficacy of this method, it has been applied to two prostate cases using a variety of beam arrangements. We have performed a comparison study between intensity modulated photon plans and those for laser-accelerated protons. For identical beam arrangements and the same optimization parameters, proton plans exhibit superior coverage of the target and sparing of neighbouring critical structures. Dose-volume histogram analysis of the resulting dose distributions shows up to 50% reduction of dose to the critical structures. As the number of fields is decreased, the proton modality exhibits a better preservation of the optimization requirements on the target and critical structures. It is shown that for a two-beam arrangement (parallel-opposed) it is possible to achieve both superior target coverage with 5% dose inhomogeneity within the target and excellent sparing of surrounding tissue.
Substrate influence on two-dimensional solids and liquids: A Monte Carlo simulation study
DEFF Research Database (Denmark)
Vives, E.; Lindgård, Per-Anker
1991-01-01
A general model for two-dimensional solids and liquids on a substrate is studied by means of Monte Carlo simulation. The results can be applied to the case of adsorbed atoms or molecules on surfaces as well as intercalated compounds. We have focused on the study of the melting of a commensurate...... square-root 3 X square-root 3 structure on a triangular lattice with 1/3 coverage. The evolution of the energy, order parameters, and structure factor has been followed in a wide range of temperatures and substrate-potential strengths. The phase diagram exhibits a broad transition region between...
Energy Technology Data Exchange (ETDEWEB)
Garnier, Robert; Chevalier, Marcel [Schneider Electric (France)
2000-07-01
Studying large and complex industrial sites, requires more and more accuracy in modeling. In particular, when considering Spares, Maintenance and Repair / Replacement processes, determining optimal Integrated Logistic Support policies requires a high level modeling formalism, in order to make the model as close as possible to the real considered processes. Generally, numerical methods are used to process this kind of study. In this paper, we propose an alternate way to process optimal Integrated Logistic Support policy determination when dealing with large, complex and distributed multi-policies industrial sites. This method is based on the use of behavioral Monte Carlo simulation, supported by Generalized Stochastic Petri Nets. (author)
Effect of exchange interaction in ferromagnetic superlattices: A Monte Carlo study
Masrour, R.; Jabar, A.
2016-10-01
The Monte Carlo simulation is used to investigate the magnetic properties of ferromagnetic superlattices through the Ising model. The reduced critical temperatures of the ferromagnetic superlattices are studied each as a function of layer thickness for different values of exchange interaction. The exchange interaction in each layer within the interface and the crystal field in the unit cell are studied. The magnetic coercive fields and magnetization remnants are obtained for different values of exchange interaction, different values of temperature and crystal field with fixed values of physical parameters.
Variational Monte Carlo study of magnetic states in the periodic Anderson model
Kubo, Katsunori
2015-03-01
We study the magnetic states of the periodic Anderson model with a finite Coulomb interaction between f electrons on a square lattice by applying variational Monte Carlo method. We consider Gutzwiller wavefunctions for the paramagnetic, antiferromagnetic, ferromagnetic, and charge density wave states. We find an antiferromagnetic phase around half-filling. There is a phase transition accompanying change in the Fermi-surface topology in this antiferromagnetic phase. We also study a case away from half-filling, and find a ferromagnetic state as the ground state there.
Studies on top-quark Monte Carlo modelling for Top2016
The ATLAS collaboration
2016-01-01
This note summarises recent studies on Monte Carlo simulation setups of top-quark pair production used by the ATLAS experiment and presents a new method to deal with interference effects for the $Wt$ single-top-quark production which is compared against previous techniques. The main focus for the top-quark pair production is on the improvement of the modelling of the Powheg generator interfaced to the Pythia8 and Herwig7 shower generators. The studies are done using unfolded data at centre-of-mass energies of 7, 8, and 13 TeV.
Critical behaviour of the Ising ferromagnet confined in quasi-cylindrical pores: A Monte Carlo study
Guisandez, Leandro E.; Zarragoicoechea, Guillermo J.; Albano, Ezequiel V.
2013-10-01
The critical behaviour of the Ising ferromagnet confined in pores of radius R and length L is studied by means of Monte Carlo computer simulations. Quasi-cylindrical pores are obtained by replicating n-times a triangular lattice disc of radius R, where L = na and a is the spacing between consecutive replications. So, spins placed at the surface of the pores have less nearest-neighbours (NN) as compared to 8 NN for spins in the bulk. These "missing neighbour" effects undergone by surface spins cause a strong suppression of surface ordering, leading to an ordinary surface transition. Also, the effect propagates into the bulk for small tubes (R ⩽ 12) and the effective critical temperature of the pores is shifted towards lower values than in the bulk case. By applying the standard finite-size scaling theory, subsequently supported by numerical data, we concluded that data collapse of relevant observables, e.g., magnetization (m), susceptibility, specific heat, etc., can only be observed by comparing simulation results obtained by keeping the aspect ratio C ≡ R/L constant. Also, by extrapolating "effective" R-dependent critical temperatures to the thermodynamic limit (R → ∞, C fixed), we obtained TC(∞) = 6.208(4). As suggested by finite-size scaling arguments, the magnetization is measured at the critical point scales according to _{T_c}R^{β /ν }∝ [R/L]^ {1/2}, where β and ν are the standard exponents for the order parameter and the correlation length, respectively. Furthermore, it is shown that close to criticality the axial correlation length decreases exponentially with the distance. That result is the signature of the formation of (randomly distributed) alternating domains of different magnetization, which can be directly observed by means of snapshot configurations, whose typical length (ξ) is given by the characteristic length of the exponential decay of correlations. Moreover, we show that at criticality ξ = 0.43(2)R.
Breast tomosynthesis with monochromatic beams: a feasibility study using Monte Carlo simulations
Malliori, A.; Bliznakova, K.; Sechopoulos, I.; Kamarianakis, Z.; Fei, B.; Pallikarakis, N.
2014-08-01
The aim of this study is to investigate the impact on image quality of using monochromatic beams for lower dose breast tomosynthesis (BT). For this purpose, modeling and simulation of BT and mammography imaging processes have been performed using two x-ray beams: one at 28 kVp and a monochromatic one at 19 keV at different entrance surface air kerma ranging between 0.16 and 5.5 mGy. Two 4 cm thick computational breast models, in a compressed state, were used: one simple homogeneous and one heterogeneous based on CT breast images, with compositions of 50% glandular-50% adipose and 40% glandular-60% adipose tissues by weight, respectively. Modeled lesions, representing masses and calcifications, were inserted within these breast phantoms. X-ray transport in the breast models was simulated with previously developed and validated Monte Carlo application. Results showed that, for the same incident photon fluence, the use of the monochromatic beam in BT resulted in higher image quality compared to the one using polychromatic acquisition, especially in terms of contrast. For the homogenous phantom, the improvement ranged between 15% and 22% for calcifications and masses, respectively, while for the heterogeneous one this improvement was in the order of 33% for the masses and 17% for the calcifications. For different exposures, comparable image quality in terms of signal-difference-to-noise ratio and higher contrast for all features was obtained when using a monochromatic 19 keV beam at a lower mean glandular dose, compared to the polychromatic one. Monochromatic images also provide better detail and, in combination with BT, can lead to substantial improvement in visualization of features, and particularly better edge detection of low-contrast masses.
Ab-initio study of magnetic properties and phase transitions in Ga (Mn) N with Monte Carlo approach
Energy Technology Data Exchange (ETDEWEB)
Sbai, Y.; Ait Raiss, A.; Salmani, E. [LMPHE (URAC 12), Faculty of Science, Mohammed V University, Av. Ibn Batouta, Rabat (Morocco); Bahmad, L., E-mail: Bahmad@fsr.ac.ma [LMPHE (URAC 12), Faculty of Science, Mohammed V University, Av. Ibn Batouta, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V University, Av. Ibn Batouta, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco)
2015-12-15
On the basis of ab-initio calculations and Monte Carlo simulations the magnetic and electronic properties of Gallium nitride (GaN) doped with the transition metal Manganese (Mn) were studied. The ab initio calculations were done using the AKAI–KKR–CPA method within the Local Density Approximation (LDA) approximation. We doped our Diluted Magnetic Semiconductor (DMS), with different concentrations of magnetic impurities Mn and plotted the density of state (DOS) for each one. Showing a half-metallic behavior and ferromagnetic state especially for Ga{sub 0.95}Mn{sub 0.05}N making this DMS a strong candidate for spintronic applications. Moreover, the magnetization and susceptibility of our system as a function of the temperature has been calculated and give for various system size L to study the size effect. In addition, the transition temperature was deduced from the peak of the susceptibility. The Ab initio results are in good agreement with literature especially for (x=0.05) of Mn which gives the most interesting results. - Highlights: • The AKAI–KKR–CPA method has been applied to study the doped compound GaN:Mn. • The local density approximation (LDA) has been applied. • The ab-initio calculations have been performed. • The density of states (DOS) have been plotted for differents doping concentrations, using Monte Carlo simulations.
Agyingi, Ephraim O; Mobit, Paul N; Sandison, George A
2006-01-01
A Monte Carlo study of the energy response of an aluminium oxide (Al(2)O(3)) detector in kilovoltage and megavoltage photon beams relative to (60)Co gamma rays has been performed using EGSnrc Monte Carlo simulations. The sensitive volume of the Al(2)O(3) detector was simulated as a disc of diameter 2.85 mm and thickness 1 mm. The phantom material was water and the irradiation depth chosen was 2.0 cm in kilovoltage photon beams and 5.0 cm in megavoltage photon beams. The results show that the energy response of the Al(2)O(3) detector is constant within 3% for photon beam energies in the energy range of (60)Co gamma rays to 25 MV X rays. However, the Al(2)O(3) detector shows an enhanced energy response for kilovoltage photon beams, which in the case of 50 kV X rays is 3.2 times higher than that for (60)Co gamma rays. There is essentially no difference in the energy responses of LiF and Al(2)O(3) detectors irradiated in megavoltage photon beams when these Al(2)O(3) results are compared with literature data for LiF thermoluminescence detectors. However, the Al(2)O(3) detector has a much higher enhanced response compared with LiF detectors in kilovoltage X-ray beams, more than twice as much for the case of 50 kV X rays.
A Monte Carlo Study on Multiple Output Stochastic Frontiers: Comparison of Two Approaches
DEFF Research Database (Denmark)
Henningsen, Geraldine; Henningsen, Arne; Jensen, Uwe
In the estimation of multiple output technologies in a primal approach, the main question is how to handle the multiple outputs. Often an output distance function is used, where the classical approach is to exploit its homogeneity property by selecting one output quantity as the dependent variable...... as directional components as regressors. A number of studies have compared these specifications using real world data and have found significant differences in the inefficiency estimates. However, in order to get to the bottom of these differences, we apply a Monte-Carlo simulation. We test the robustness...
Monte Carlo studies on Cathode Strip/Pad Chambers for the ALICE Di-Muon Arm
Energy Technology Data Exchange (ETDEWEB)
Wurzinger, R.; Le Bornec, Y.; Willis, N.
1996-04-01
A general overview about the properties of Cathode Strip and Pad Chambers is given. Position finding methods are discussed and compared within Monte Carlo studies. Noise contributions and their minimization are discussed. Pad chambers allow a two-dimensional readout with spatial resolution of {sigma} < 100 {mu}m in direction parallel to the anode wire. The resolution normal to the anode wire depends mainly on the wire spacing. Special attention is paid on the double-hit resolution capability of the pad chamber. An outlook is given on the possible utilisation of Cathode Pad Chambers in the Di-Muon Arm of the ALICE detector at LHC. (author). 44 refs.
Magnetic properties in kagomé lattice with RKKY interaction: A Monte Carlo study
Masrour, R.; Jabar, A.; Benyoussef, A.; Hamedoun, M.
2016-03-01
The magnetic properties of the kagomé lattice have been studied with Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interactions in a spin-7/2 Ising model using Monte Carlo simulations. The RKKY interaction between the two magnetic layers is considered for different distances. The magnetizations and magnetic susceptibilities of this lattice are given for different triquadratic interactions around each triangular face. The critical temperature is obtained for a fixed size. The magnetic hysteresis cycle of kagomé lattice with RKKY interactions is obtained for different temperatures and for different crystal field with a fixed size of nonmagnetic layer.
Institute of Scientific and Technical Information of China (English)
WANG Mao-Xiang
2009-01-01
We use dynamic Monte Carlo simulations to study the athermal relaxation of bulk extended chains and the isothermal crystallization in intermediately relaxed melts. It is found that the memory of chain orientations in the melt can significantly enhance the crystallization rates. The crystal orientation and lamellar thickness essentially depend on the orientational relaxation. Moreover, there is a transition of the nucleation mechanism during the isothermal crystallization from the intermediately relaxed melts. These results explain the mechanism of the self-nucleation by orientation and suggest that in flow-induced polymer crystallization, the orientational relaxation of chains decides the crystal orientation.
Magnetic properties of Ni/Au core/shell studied by Monte Carlo simulations
Energy Technology Data Exchange (ETDEWEB)
Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Sidi Bouzid, Safi, 63 4600 (Morocco); LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Bahmad, L. [LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France)
2014-01-10
The magnetic properties of ferromagnetic Ni/Au core/shell have been studied using Monte Carlo simulations within the Ising model framework. The considered Hamiltonian includes the exchange interactions between Ni–Ni, Au–Au and Ni–Au and the external magnetic field. The thermal total magnetizations and total magnetic susceptibilities of core/shell Ni/Au are computed. The critical temperature is deduced. The exchange interaction between Ni and Au atoms is obtained. In addition, the total magnetizations versus the external magnetic field and crystal filed for different temperature are also established.
Energy Technology Data Exchange (ETDEWEB)
Vera Sanchez, J. A.; Ruiz Morales, C.; Tobarra Gonzalez, B. M.
2013-07-01
The majority of current planning in brachytherapy systems don't count the composition of materials they form applicators, or the characteristics of the main interfaces present in the treatments. The objective of this study It is to compare the dosimetry distributions obtained by Monte Carlo simulations in geometric mannequins that they represent general features of the treatments that we find in our clinical practice, with results calculated according to the TG-43 formalism based on the existing consensus data for Ir-192 mHDR-v2 source. (Author)
Post-processing of Monte Carlo simulations for rapid BNCT source optimization studies
Energy Technology Data Exchange (ETDEWEB)
Bleuel, D.L.; Chu, W.T.; Donahue, R.J.; Ludewigt, B.A.; Vujic, J.
2000-10-01
A great advantage of some neutron sources, such as accelerator-produced sources, is that they can be tuned to produce different spectra. Unfortunately, optimization studies are often time-consuming and difficult, as they require a lengthy Monte Carlo simulation for each source. When multiple characteristics, such as energy, angle, and spatial distribution of a neutron beam are allowed to vary, an overwhelming number of simulations may be required. Many optimization studies, therefore, suffer from a small number of datapoints, restrictive treatment conditions, or poor statistics. By scoring pertinent information from every particle tally in a Monte Carlo simulation, then applying appropriate source variable weight factors in a post-processing algorithm, a single simulation can be used to model any number of multiple sources. Through this method, the response to a new source can be modeled in minutes or seconds, rather than hours or days, allowing for the analysis of truly variable source conditions of much greater resolution than is normally possible when a new simulation must be run for each datapoint in a study. This method has been benchmarked and used to recreate optimization studies in a small fraction of the time spent in the original studies.
Determination of the detective quantum efficiency of gamma camera systems: a Monte Carlo study.
Eriksson, Ida; Starck, Sven-Ake; Båth, Magnus
2010-01-01
The purpose of the present work was to investigate the validity of using the Monte Carlo technique for determining the detective quantum efficiency (DQE) of a gamma camera system and to use this technique in investigating the DQE behaviour of a gamma camera system and its dependency on a number of relevant parameters. The Monte Carlo-based software SIMIND, simulating a complete gamma camera system, was used in the present study. The modulation transfer function (MTF) of the system was determined from simulated images of a point source of (99m)Tc, positioned at different depths in a water phantom. Simulations were performed using different collimators and energy windows. The MTF of the system was combined with the photon yield and the sensitivity, obtained from the simulations, to form the frequency-dependent DQE of the system. As figure-of-merit (FOM), the integral of the 2D DQE was used. The simulated DQE curves agreed well with published data. As expected, there was a strong dependency of the shape and magnitude of the DQE curve on the collimator, energy window and imaging position. The highest FOM was obtained for a lower energy threshold of 127 keV for objects close to the detector and 131 keV for objects deeper in the phantom, supporting an asymmetric window setting to reduce scatter. The Monte Carlo software SIMIND can be used to determine the DQE of a gamma camera system from a simulated point source alone. The optimal DQE results in the present study were obtained for parameter settings close to the clinically used settings.
Directory of Open Access Journals (Sweden)
Ahad Ollah Ezzati
2014-08-01
Full Text Available Introduction In this study, we aimed to calculate dose enhancement factor (DEF for gold (Au and iron (Fe nanoparticles (NPs in brachytherapy and teletherapy, using Monte Carlo (MC method. Materials and Methods In this study, a new algorithm was introduced to calculate dose enhancement by AuNPs and FeNPs for Iridium-192 (Ir-192 brachytherapy and Cobalt-60 (Co-60 teletherapy sources, using the MC method. In this algorithm, the semi-random distribution of NPs was used instead of the regular distribution. Diameters were assumed to be 15, 30, and 100 nm in brachytherapy and 15 and 30 nm in teletherapy. Monte Carlo MCNP4C code was used for simulations, and NP density values were 0.107 mg/ml and 0.112 mg/ml in brachytherapy and teletherapy, respectively. Results AuNPs significantly enhanced the radiation dose in brachytherapy (approximately 60%, and 100 nm diameter NPs showed the most uniform dose distribution. AuNPs had an insignificant effect on teletherapy radiation field, with a dose enhancement ratio of 3% (about the calculation uncertainty or less. In addition, FeNPs had an insignificant effect on both brachytherapy and teletherapy radiation fields. FeNPs dose enhancement was 3% in brachytherapy and 6% (about the calculation uncertainty or less in teletherapy. Conclusion It can be concluded that AuNPs can significantly increase the absorbed dose in brachytherapy; however, FeNPs do not have a noticeable effect on the absorbed dose
Berg, Eric; Roncali, Emilie; Cherry, Simon R
2015-06-01
Achieving excellent timing resolution in gamma ray detectors is crucial in several applications such as medical imaging with time-of-flight positron emission tomography (TOF-PET). Although many factors impact the overall system timing resolution, the statistical nature of scintillation light, including photon production and transport in the crystal to the photodetector, is typically the limiting factor for modern scintillation detectors. In this study, we investigated the impact of surface treatment, in particular, roughening select areas of otherwise polished crystals, on light transport and timing resolution. A custom Monte Carlo photon tracking tool was used to gain insight into changes in light collection and timing resolution that were observed experimentally: select roughening configurations increased the light collection up to 25% and improved timing resolution by 15% compared to crystals with all polished surfaces. Simulations showed that partial surface roughening caused a greater number of photons to be reflected towards the photodetector and increased the initial rate of photoelectron production. This study provides a simple method to improve timing resolution and light collection in scintillator-based gamma ray detectors, a topic of high importance in the field of TOF-PET. Additionally, we demonstrated utility of our Monte Carlo simulation tool to accurately predict the effect of altering crystal surfaces on light collection and timing resolution.
Directory of Open Access Journals (Sweden)
Shahla Ahmadi
2011-09-01
Full Text Available Introduction: The main goal of SPECT imaging is to determine activity distribution inside the organs of the body. However, due to photon attenuation, it is almost impossible to do a quantitative study. In this paper, we suggest a mathematical relationship between activity distribution and its corresponding projections using a transfer matrix. Monte Carlo simulation was used to find a precise transfer matrix including the effects of photon attenuation. Material and Methods: List mode output of the SIMIND Monte Carlo simulator was used to find the relationship between activity distribution and pixel values in projections. The MLEM iterative reconstruction method was then used to reconstruct the activity distribution from the projections. Attenuation-free projections were also simulated. Reconstructed images from these projections were used as reference images. Our suggested attenuation correction method was evaluated using three different phantom configurations: uniform activity and uniform attenuation phantom, non-uniform activity and non-uniform attenuation phantom, and NCAT torso phantom. The mean pixel values and fits between profiles were used as quantitative parameters. Results: Images free from attenuation-related artifacts were reconstructed by our suggested method. A significant increase in pixel values was found after attenuation correction. Better fits between profiles of the corrected and reference images were also found for all phantom configurations. Discussion and Conclusion: Using a Monte Carlo method, it is possible to find the most precise relationship between activity distribution and its projections. Therefore, it is possible to create mathematical projections that include the effects of attenuation. This helps to have a more realistic comparison between mathematical and real projections, which is a necessary step for image reconstruction using MLEM. This results in images with much better quantitative accuracy at a cost of
Domain-growth kinetics and aspects of pinning: A Monte Carlo simulation study
DEFF Research Database (Denmark)
Castán, T.; Lindgård, Per-Anker
1991-01-01
By means of Monte Carlo computer simulations we study the domain-growth kinetics after a quench across a first-order line to very low and moderate temperatures in a multidegenerate system with nonconserved order parameter. The model is a continuous spin model relevant for martensitic transformati...... the continuous-spin model is reduced to a discrete Potts-like model, with the same parameters, the exponent is found to be consistent with the classical Allen-Cahn exponent n = 1/2.......By means of Monte Carlo computer simulations we study the domain-growth kinetics after a quench across a first-order line to very low and moderate temperatures in a multidegenerate system with nonconserved order parameter. The model is a continuous spin model relevant for martensitic...... transformations, surface reconstructions, and magnetic transitions. No external impurities are introduced, but the model has a number of intrinsic, annealable pinning mechanisms, which strongly influences the growth kinetics. It allows a study of pinning effects of three kinds: (a) pinning of domain walls...
Comment on "A study on tetrahedron-based inhomogeneous Monte-Carlo optical simulation".
Fang, Qianqian
2011-04-19
The Monte Carlo (MC) method is a popular approach to modeling photon propagation inside general turbid media, such as human tissue. Progress had been made in the past year with the independent proposals of two mesh-based Monte Carlo methods employing ray-tracing techniques. Both methods have shown improvements in accuracy and efficiency in modeling complex domains. A recent paper by Shen and Wang [Biomed. Opt. Express 2, 44 (2011)] reported preliminary results towards the cross-validation of the two mesh-based MC algorithms and software implementations, showing a 3-6 fold speed difference between the two software packages. In this comment, we share our views on unbiased software comparisons and discuss additional issues such as the use of pre-computed data, interpolation strategies, impact of compiler settings, use of Russian roulette, memory cost and potential pitfalls in measuring algorithm performance. Despite key differences between the two algorithms in handling of non-tetrahedral meshes, we found that they share similar structure and performance for tetrahedral meshes. A significant fraction of the observed speed differences in the mentioned article was the result of inconsistent use of compilers and libraries.
Feasibility study of the neutron dose for real-time image-guided proton therapy: A Monte Carlo study
Kim, Jin Sung; Shin, Jung Suk; Kim, Daehyun; Shin, Eunhyuk; Chung, Kwangzoo; Cho, Sungkoo; Ahn, Sung Hwan; Ju, Sanggyu; Chung, Yoonsun; Jung, Sang Hoon; Han, Youngyih
2015-07-01
Two full rotating gantries with different nozzles (multipurpose nozzle with MLC, scanning dedicated nozzle) for a conventional cyclotron system are installed and being commissioned for various proton treatment options at Samsung Medical Center in Korea. The purpose of this study is to use Monte Carlo simulation to investigate the neutron dose equivalent per therapeutic dose, H/D, for X-ray imaging equipment under various treatment conditions. At first, we investigated the H/D for various modifications of the beamline devices (scattering, scanning, multi-leaf collimator, aperture, compensator) at the isocenter and at 20, 40 and 60 cm distances from the isocenter, and we compared our results with those of other research groups. Next, we investigated the neutron dose at the X-ray equipment used for real-time imaging under various treatment conditions. Our investigation showed doses of 0.07 ~ 0.19 mSv/Gy at the X-ray imaging equipment, depending on the treatment option and interestingly, the 50% neutron dose reduction was observed due to multileaf collimator during proton scanning treatment with the multipurpose nozzle. In future studies, we plan to measure the neutron dose experimentally and to validate the simulation data for X-ray imaging equipment for use as an additional neutron dose reduction method.
Nestler, Steffen
2013-02-01
We conducted a Monte Carlo study to investigate the performance of the polychoric instrumental variable estimator (PIV) in comparison to unweighted least squares (ULS) and diagonally weighted least squares (DWLS) in the estimation of a confirmatory factor analysis model with dichotomous indicators. The simulation involved 144 conditions (1,000 replications per condition) that were defined by a combination of (a) two types of latent factor models, (b) four sample sizes (100, 250, 500, 1,000), (c) three factor loadings (low, moderate, strong), (d) three levels of non-normality (normal, moderately, and extremely non-normal), and (e) whether the factor model was correctly specified or misspecified. The results showed that when the model was correctly specified, PIV produced estimates that were as accurate as ULS and DWLS. Furthermore, the simulation showed that PIV was more robust to structural misspecifications than ULS and DWLS.
Step formation on the ion-bombarded Ag(100) surface studied by LEED and Monte Carlo simulations
Energy Technology Data Exchange (ETDEWEB)
Teichert, C. (Max-Planck-Inst. fuer Mikrostrukturphysik, Halle (Germany)); Ammer, C. (Max-Planck-Inst. fuer Mikrostrukturphysik, Halle (Germany)); Klaua, M. (Max-Planck-Inst. fuer Mikrostrukturphysik, Halle (Germany))
1994-11-16
The development of the morphology of an Ag(100) single-crystal surface bombarded with 600 eV Ar[sup +] ions at 170 K and at room temperature is studied by spot profile analysis of LEED. A temperature-dependent saturation of the step density is observed and a distinct smoothing of the surface after bombardment occurs already at room temperature. Under out-of-phase condition the LEED spots show a fourfold shape that differs in orientation at both temperatures. Monte Carlo simulations of the atom removal including thermal surface diffusion reveal at 170 K the formation of left angle 100 right angle and left angle 110 right angle step edges with equal probability, whereas at room temperature rearrangement processes at the steps lead to the preferential formation of the close-packed left angle 110 right angle edges. The intensity distribution under out-of-phase condition calculated from the Monte Carlo snap shots exhibits the same temperature dependence of the spot shapes as observed experimentally. The interlayer mass transport occurring during annealing at room temperature is found to be based on jumps running downward the left angle 100 right angle step edges. (orig.)
A united event grand canonical Monte Carlo study of partially doped polyaniline
Energy Technology Data Exchange (ETDEWEB)
Byshkin, M. S., E-mail: mbyshkin@unisa.it, E-mail: gmilano@unisa.it; Correa, A. [Modeling Lab for Nanostructure and Catalysis, Dipartimento di Chimica e Biologia and NANOMATES, University of Salerno, 84084, via Ponte don Melillo, Fisciano Salerno (Italy); Buonocore, F. [ENEA Casaccia Research Center, Via Anguillarese 301, 00123 Rome (Italy); Di Matteo, A. [STMicroelectronics, Via Remo de Feo, 1 80022 Arzano, Naples (Italy); IMAST Scarl Piazza Bovio 22, 80133 Naples (Italy); Milano, G., E-mail: mbyshkin@unisa.it, E-mail: gmilano@unisa.it [Modeling Lab for Nanostructure and Catalysis, Dipartimento di Chimica e Biologia and NANOMATES, University of Salerno, 84084, via Ponte don Melillo, Fisciano Salerno (Italy); IMAST Scarl Piazza Bovio 22, 80133 Naples (Italy)
2013-12-28
A Grand Canonical Monte Carlo scheme, based on united events combining protonation/deprotonation and insertion/deletion of HCl molecules is proposed for the generation of polyaniline structures at intermediate doping levels between 0% (PANI EB) and 100% (PANI ES). A procedure based on this scheme and subsequent structure relaxations using molecular dynamics is described and validated. Using the proposed scheme and the corresponding procedure, atomistic models of amorphous PANI-HCl structures were generated and studied at different doping levels. Density, structure factors, and solubility parameters were calculated. Their values agree well with available experimental data. The interactions of HCl with PANI have been studied and distribution of their energies has been analyzed. The procedure has also been extended to the generation of PANI models including adsorbed water and the effect of inclusion of water molecules on PANI properties has also been modeled and discussed. The protocol described here is general and the proposed United Event Grand Canonical Monte Carlo scheme can be easily extended to similar polymeric materials used in gas sensing and to other systems involving adsorption and chemical reactions steps.
Deyglun, Clément; Carasco, Cédric; Pérot, Bertrand
2014-06-01
The detection of Special Nuclear Materials (SNM) by neutron interrogation is extensively studied by Monte Carlo simulation at the Nuclear Measurement Laboratory of CEA Cadarache (French Alternative Energies and Atomic Energy Commission). The active inspection system is based on the Associated Particle Technique (APT). Fissions induced by tagged neutrons (i.e. correlated to an alpha particle in the DT neutron generator) in SNM produce high multiplicity coincidences which are detected with fast plastic scintillators. At least three particles are detected in a short time window following the alpha detection, whereas nonnuclear materials mainly produce single events, or pairs due to (n,2n) and (n,n'γ) reactions. To study the performances of an industrial cargo container inspection system, Monte Carlo simulations are performed with the MCNP-PoliMi transport code, which records for each neutron history the relevant information: reaction types, position and time of interactions, energy deposits, secondary particles, etc. The output files are post-processed with a specific tool developed with ROOT data analysis software. Particles not correlated with an alpha particle (random background), counting statistics, and time-energy resolutions of the data acquisition system are taken into account in the numerical model. Various matrix compositions, suspicious items, SNM shielding and positions inside the container, are simulated to assess the performances and limitations of an industrial system.
Monte Carlo study of secondary electron production from gold nanoparticle in proton beam irradiation
Directory of Open Access Journals (Sweden)
Jeff Gao
2014-03-01
Full Text Available Purpose: In this study, we examined some characteristics of secondary electrons produced by gold nanoparticle (NP during proton beam irradiation.Method: By using the Geant4 Monte Carlo simulation toolkit, we simulated the NP at the range from radius (r of 17.5 nm, 25 nm, 35 nm to r = 50 nm. The proton beam energies used were 20MeV, 50MeV, and 100MeV. Findings on secondary electron production and their average kinetic energy are presented in this paper. Results: Firstly, for NP with a finite size, the secondary electron production increase with decreasing incident proton beam energy and secondary buildup existed outside NP. Secondly, the average kinetic energy of secondary electrons produced by a gold NP increased with incident proton beam energy. Thirdly, the larger the NP size, the more the secondary electron production.Conclusion: Collectively, our results suggest that apart from biological uptake efficiency, we should take the secondary electron production effect into account when considering the potential use of NPs in proton beam irradiation.-----------------------------------------------Cite this article as: Gao J, Zheng Y. Monte Carlo study of secondary electron production from gold nanoparticle in proton beam irradiation. Int J Cancer Ther Oncol 2014; 2(2:02025.DOI: http://dx.doi.org/10.14319/ijcto.0202.5
Scates, W.; Hartwell, J. K.; Aryaeinejad, R.; McIlwain, M. E.
2006-01-01
Recent developments associated with room temperature semiconductor detectors and inorganic scintillators suggest that these detectors may be viable alternatives for the primary detector in a Compton suppression spectrometer (CSS). The room temperature operation of these detectors allows removal of a substantial amount of material from between primary and secondary detectors, if properly designed and should afford substantially better suppression factors than can be achieved by germanium-based spectrometers. We have chosen to study the optimum properties of a CSS with a LaX 3:Ce scintillator (where X is chloride or bromide) as the primary gamma-ray detector. A Monte Carlo photon transport model is used to determine the optimum geometric properties of this spectrometer. To validate the assumptions and basic design of the Monte Carlo simulations, the energy distribution of a 137Cs point source is measured and simulated for two experimental systems. Comparison of the suppression factors for the measured and simulated data validates the model accuracy. A range of CSS physical parameters are studied to determine optimal detector geometry and to maximize the Compton suppression factor. These physical parameters and their optimum values are discussed.
Noninvasive optical measurement of bone marrow lesions: a Monte Carlo study on visible human dataset
Su, Yu; Li, Ting
2016-03-01
Bone marrow is both the main hematopoietic and important immune organ. Bone marrow lesions (BMLs) may cause a series of severe complications and even myeloma. The traditional diagnosis of BMLs rely on mostly bone marrow biopsy/ puncture, and sometimes MRI, X-ray, and etc., which are either invasive and dangerous, or ionizing and costly. A diagnosis technology with advantages in noninvasive, safe, real-time continuous detection, and low cost is requested. Here we reported our preliminary exploration of feasibility verification of using near-infrared spectroscopy (NIRS) in clinical diagnosis of BMLs by Monte Carlo simulation study. We simulated and visualized the light propagation in the bone marrow quantitatively with a Monte Carlo simulation software for 3D voxelized media and Visible Chinese Human data set, which faithfully represents human anatomy. The results indicate that bone marrow actually has significant effects on light propagation. According to a sequence of simulation and data analysis, the optimal source-detector separation was suggested to be narrowed down to 2.8-3.2cm, at which separation the spatial sensitivity distribution of NIRS cover the most region of bone marrow with high signal-to-noise ratio. The display of the sources and detectors were optimized as well. This study investigated the light transport in spine addressing to the BMLs detection issue and reported the feasibility of NIRS detection of BMLs noninvasively in theory. The optimized probe design of the coming NIRS-based BMLs detector is also provided.
Yokohama, Noriya
2013-07-01
This report was aimed at structuring the design of architectures and studying performance measurement of a parallel computing environment using a Monte Carlo simulation for particle therapy using a high performance computing (HPC) instance within a public cloud-computing infrastructure. Performance measurements showed an approximately 28 times faster speed than seen with single-thread architecture, combined with improved stability. A study of methods of optimizing the system operations also indicated lower cost.
Study of magnetic properties for co double-nanorings: Monte Carlo simulation
Energy Technology Data Exchange (ETDEWEB)
Ye, Qingying, E-mail: qyye@fjnu.edu.cn [College of Physics and Energy, Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, Fujian Normal University, Fuzhou, 350007 (China); Chen, Shuiyuan [College of Physics and Energy, Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, Fujian Normal University, Fuzhou, 350007 (China); Electrical and Computer Engineering, Northeastern University, Boston, 02115 (United States); Liu, Jingyao; Huang, Chao; Huang, Shengkai [College of Physics and Energy, Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, Fujian Normal University, Fuzhou, 350007 (China); Huang, Zhigao, E-mail: zghuang@fjnu.edu.cn [College of Physics and Energy, Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, Fujian Normal University, Fuzhou, 350007 (China)
2016-06-15
In this paper, cobalt double-nanorings (Co D-N-rings) structure model was constructed. Based on Monte-Carlo simulation (MC) method combining with Fast Fourier Transformation and Micromagnetism (FFTM) method, the magnetic properties of Co D-N-rings with different geometric dimensions have been studied. The simulated results indicate that, the magnetization steps in hysteresis loops is the result of the special spin configurations (SCs), i.e., onion-type state and vortex-type state, which are very different from that in many other nanostructures, such as nanometer thin-films, nanotubes, etc. Besides, Co D-N-rings with different geometric dimensions present interesting magnetization behavior, which is determined by the change of both SCs and exchange interaction in Co D-N-rings. - Highlights: • A double-nanorings structure (named as D-N-rings) was proposed to construct cobalt nanometer thin film. • Monte Carlo method combining with FFTM method was used to simulate magnetic properties of the Co D-N-rings. • Magnetization dynamic processes of the Co D-N-rings were obtained and interpreted through the evolutionary process of spin configurations. • Geometric dimensions deeply influence the magnetization behavior of the Co D-N-rings, which is determined by the change of both SCs and exchange interaction.
Critical behavior of the random-bond Ashkin-Teller model: A Monte Carlo study
Wiseman, Shai; Domany, Eytan
1995-04-01
The critical behavior of a bond-disordered Ashkin-Teller model on a square lattice is investigated by intensive Monte Carlo simulations. A duality transformation is used to locate a critical plane of the disordered model. This critical plane corresponds to the line of critical points of the pure model, along which critical exponents vary continuously. Along this line the scaling exponent corresponding to randomness φ=(α/ν) varies continuously and is positive so that the randomness is relevant, and different critical behavior is expected for the disordered model. We use a cluster algorithm for the Monte Carlo simulations based on the Wolff embedding idea, and perform a finite size scaling study of several critical models, extrapolating between the critical bond-disordered Ising and bond-disordered four-state Potts models. The critical behavior of the disordered model is compared with the critical behavior of an anisotropic Ashkin-Teller model, which is used as a reference pure model. We find no essential change in the order parameters' critical exponents with respect to those of the pure model. The divergence of the specific heat C is changed dramatically. Our results favor a logarithmic type divergence at Tc, C~lnL for the random-bond Ashkin-Teller and four-state Potts models and C~ln lnL for the random-bond Ising model.
Directory of Open Access Journals (Sweden)
Seif F
2015-03-01
Full Text Available Background: Megavoltage beams used in radiotherapy are contaminated with secondary electrons. Different parts of linac head and air above patient act as a source of this contamination. This contamination can increase damage to skin and subcutaneous tissue during radiotherapy. Monte Carlo simulation is an accurate method for dose calculation in medical dosimetry and has an important role in optimization of linac head materials. The aim of this study was to calculate electron contamination of Varian linac. Materials and Method: The 6MV photon beam of Varian (2100 C/D linac was simulated by Monte Carlo code, MCNPX, based on its company’s instructions. The validation was done by comparing the calculated depth dose and profiles of simulation with dosimetry measurements in a water phantom (error less than 2%. The Percentage Depth Dose (PDDs, profiles and contamination electron energy spectrum were calculated for different therapeutic field sizes (5×5 to 40×40 cm2 for both linacs. Results: The dose of electron contamination was observed to rise with increase in field size. The contribution of the secondary contamination electrons on the surface dose was 6% for 5×5 cm2 to 27% for 40×40 cm2 , respectively. Conclusion: Based on the results, the effect of electron contamination on patient surface dose cannot be ignored, so the knowledge of the electron contamination is important in clinical dosimetry. It must be calculated for each machine and considered in Treatment Planning Systems.
Monte Carlo Studies of Phase Separation in Compressible 2-dim Ising Models
Mitchell, S. J.; Landau, D. P.
2006-03-01
Using high resolution Monte Carlo simulations, we study time-dependent domain growth in compressible 2-dim ferromagnetic (s=1/2) Ising models with continuous spin positions and spin-exchange moves [1]. Spins interact with slightly modified Lennard-Jones potentials, and we consider a model with no lattice mismatch and one with 4% mismatch. For comparison, we repeat calculations for the rigid Ising model [2]. For all models, large systems (512^2) and long times (10^ 6 MCS) are examined over multiple runs, and the growth exponent is measured in the asymptotic scaling regime. For the rigid model and the compressible model with no lattice mismatch, the growth exponent is consistent with the theoretically expected value of 1/3 [1] for Model B type growth. However, we find that non-zero lattice mismatch has a significant and unexpected effect on the growth behavior.Supported by the NSF.[1] D.P. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics, second ed. (Cambridge University Press, New York, 2005).[2] J. Amar, F. Sullivan, and R.D. Mountain, Phys. Rev. B 37, 196 (1988).
Monte Carlo Studies of the Orientational Order-Disorder Phase Transition in Solid Ammonium Chloride
Topper, R Q; Topper, Robert Q.; Freeman, David L.
1994-01-01
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\\delta$ phase to the orientationally disordered $\\gamma$ phase. An effective pair potential is used to model the interaction between ions. Thermodynamic properties are computed in the canonical and isothermal-isobaric ensembles. Each ammonium ion is treated as a rigidly rotating body and the lattice is fixed in the low-temperature CsCl geometry. A simple extension of the Metropolis Monte Carlo method is used to overcome quasiergodicity in the rotational sampling. In the constant-$NVT$ calculations the lattice is held rigid; in the constant-$NpT$ calculations the lattice parameter is allowed to fluctuate. In both ensembles the order parameter rapidly falls to zero in the range (200 - 250)K, suggesting that the model disorders at a temperature in fair agreement with the experimental disordering temperature (243K). Peaks in the heat capacity and thermal expansivity curves are also found in the same t...
A Monte Carlo study of the seagrass-induced depth bias in bathymetric lidar.
Wang, Chi-Kuei; Philpot, William; Kim, Minsu; Lei, Hou-Meng
2011-04-11
A bathymetric lidar survey is the most cost efficient method of producing bathymetric maps in near shore areas where the ocean bottom is both highly variable and of greatest importance for shipping and recreation. So far, not much attention has been paid to the influence of bottom materials on the lidar signals. This study addresses this issue using a Monte Carlo modeling technique. The Monte Carlo simulation includes a plane parallel water body and a flat bottom with or without seagrass. The seagrass canopy structure is adopted from Zimmerman (2003). Both the surface of the seagrass leaves and the bottom are assumed to be Lambertian. Convolution with the lidar pulse function followed by the median operator is used to reduce the variance of the resultant lidar waveform. Two seagrass orientation arrangements are modeled: seagrass in still water with random leaf orientation and seagrass with a uniform orientation as would be expected when under the influence of a water current. For each case, two maximum canopy heights, 0.5 m and 1 m, three shoot densities, 100, 500, and 1000, and three bending angles, 5, 25, and 45 degrees, are considered. The seagrass is found to induce a depth bias that is proportional to an effective leaf area index (eLAI) and the contrast in reflectance between the seagrass and the bottom material.
Study of carrier dynamics and radiative efficiency in InGaN/GaN LEDs with Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Lu, I. Lin; Wu, Yuh-Renn [Institute of Photonics and Optoelectronics and Department of Electrical Engineering, National Taiwan University, Taipei (China); Singh, Jasprit [Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, MI (United States)
2011-07-15
In this paper, we have applied the Monte Carlo method to study carrier dynamics in InGaN quantum well. Vertical and lateral transport and its impact on device radiative efficiency is studied for different In compositions, dislocation densities, temperatures, and carrier densities. Our results show that the non-radiative recombination caused by the defect trapping plays a dominating role for higher indium composition and this limits the internal quantum efficiency (IQE). For lower indium composition cases, carrier leakage plays some role in the mid to high injection conditions and carrier leakage is strong in very high carrier density in all cases. Our results suggest that reducing the trap density and QCSE are still the key factors to improve the IQE. The paper examines the relative roles of leakage and non-radiative processes on IQE. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Monte Carlo study of the mixed Blume-Capel model with four-spin interactions
Jabar, A.; Tahiri, N.; Jetto, K.; Bahmad, L.
2017-04-01
Using Monte Carlo simulations, we study the magnetic properties of a ferri-magnetic mixed spins (3/2,2) in a three-dimensional lattice with four-spin interactions. In one hand, we elaborated analytically the ground state phase diagrams in different planes. We found that the all 4 × 5 = 20 configurations are found to be stable. On the other hand, for non null temperature values, the magnetic properties and phase diagrams are deduced. The total and partial magnetizations/susceptibilities are also presented and discussed for different values of the reduced exchange interactions. The critical temperature is displaced towardslower temperatures. To complete this study, we examined the corresponding hysteresis loop behaviors, of the studied system, for different values of the physical parameters.
Monte Carlo Studies of the GCT Telescope for the Cherenkov Telescope Array
Armstrong, Thomas; Rulten, Cameron; Stamatescu, Victor; Zech, Andreas
2015-01-01
The GCT is an innovative dual-mirror solution proposed for the small-size telescopes for CTA, capable of imaging primary cosmic gamma-rays from below a TeV to hundreds of TeV. The reduced plate scale resulting from the secondary optics allows the use of compact photosensors, including multi-anode photomultiplier tubes or silicon photomultipliers. We show preliminary results of Monte Carlo simulations using the packages CORSIKA and Sim_telarray, comparing the relative performance of each photosensor type. We also investigate the effect of the secondary optics in terms of optical performance, image resolution and camera response. With the ongoing commissioning of the prototype structure and camera, we present the preliminary expected performance of GCT.
Monte Carlo Study of Temperature-dependent Non-diffusive Thermal Transport in Si Nanowires
Ma, Lei; Liu, Mengmeng; Zhao, Xuxin; Wu, Qixing; Sun, Hongyuan
2016-01-01
Non-diffusive thermal transport has gained extensive research interest recently due to its important implications on fundamental understanding of material phonon mean free path distributions and many nanoscale energy applications. In this work, we systematically investigate the role of boundary scattering and nanowire length on the nondiffusive thermal transport in thin silicon nanowires by rigorously solving the phonon Boltzmann transport equation using a variance reduced Monte Carlo technique across a range of temperatures. The simulations use the complete phonon dispersion and spectral lifetime data obtained from first-principle density function theory calculations as input without any adjustable parameters. Our BTE simulation results show that the nanowire length plays an important role in determining the thermal conductivity of silicon nanowires. In addition, our simulation results suggest significant phonon confinement effect for the previously measured silicon nanowires. These findings are important fo...
Diffusion Monte Carlo ab initio calculations to study wetting properties of graphene
Wu, Yanbin; Zheng, Huihuo; Wagner, Lucas; Aluru, N. R.
2013-11-01
For applications of graphene in water, including for example desalination and DNA sequencing, it is critical to understand the wetting properties of graphene. In this work, we investigate the wetting properties using data from highly accurate diffusion quantum Monte Carlo (DMC) calculations, which treat electron correlation explicitly. Our DMC data show a strong graphene-water interaction, indicating graphene surface is more hydrophilic than previously believed. This has been recently confirmed by experiments [Li et al. Nat. Mater. 2013, doi:10.1038/nmat3709]. The unusually strong interaction can be attributed to weak bonding formed between graphene and water. Besides its inadequate description of dispersion interactions as commonly reported in the literature, density function theory (DFT) fails to describe the correct charge transfer, which leads to an underestimate of graphene-water binding energy. Our DMC calculations can provide insight to experimentalists seeking to understand water-graphene interfaces and to theorists improving DFT for weakly bound systems.
Monte Carlo Study on Gas Pressure Response of He-3 Tube in Neutron Porosity Logging
Directory of Open Access Journals (Sweden)
TIAN Li-li;ZHANG Feng;WANG Xin-guang;LIU Jun-tao
2016-10-01
Full Text Available Thermal neutrons are detected by (n,p reaction of Helium-3 tube in the compensated neutron logging. The helium gas pressure in the counting area influences neutron detection efficiency greatly, and then it is an important parameter for neutron porosity measurement accuracy. The variation law of counting rates of a near detector and a far one with helium gas pressure under different formation condition was simulated by Monte Carlo method. The results showed that with the increasing of helium pressure the counting rate of these detectors increased firstly and then leveled off. In addition, the neutron counting rate ratio and porosity sensitivity increased slightly, the porosity measurement error decreased exponentially, which improved the measurement accuracy. These research results can provide technical support for selecting the type of Helium-3 detector in developing neutron porosity logging.
Energy Technology Data Exchange (ETDEWEB)
Kirkby, Charles, E-mail: charles.kirkby@albertahealthservices.ca; Ghasroddashti, Esmaeel [Department of Medical Physics, Jack Ady Cancer Centre, Lethbridge, Alberta T1J 1W5 (Canada); Department of Physics and Astronomy, University of Calgary, Calgary, Alberta T2N 1N4 (Canada); Department of Oncology, University of Calgary, Calgary, Alberta T2N 4N2 (Canada)
2015-02-15
enhanced, as these simulations show, this work suggests the potential for both a tool to study the role of mitochondria in cellular response to radiation and a novel avenue for radiation therapy in that the mitochondria may be targeted, rather than the nuclear DNA.
Ferroelectric mechanism of croconic acid: A first-principles and Monte Carlo study
Cai, Yaxuan; Luo, Shijun; Zhu, Zhanwu; Gu, Haoshuang
2013-07-01
The ferroelectric mechanism of croconic acid in terms of the electronic structure and the molecular structure was studied by first principles using the density functional theory with the generalized gradient approximation. The spontaneous polarization (Ps) was simulated by the Berry phase method. It is found that the large polarization originates from charge transfer due to the strong "push-pull" effect of electron-releasing and -withdrawing groups along the hydrogen bond. According to the characteristics of polarization of croconic acid, we constructed a one-dimensional ferroelectric Hamiltonian model to describe the ferroelectric properties of croconic acid. Based on the Hamiltonian model, the thermal properties of the ferroelectricity of croconic acid were studied by Monte Carlo method. The simulated Curie temperature is 756 K, and the spontaneous polarization keeps well temperature range stability up to 400 K. These results are in good agreement with the experimental data.
A Monte Carlo study to check the hadronic interaction models by a new EAS hybrid experiment in Tibet
Zhang, Ying; Jiang, L; Chen, D; Ding, L K; Shibata, M; Katayose, Y; Hotta, N; Ohnishi, M; Ouchi, T; Saito, T
2013-01-01
A new EAS hybrid experiment has been designed by constructing a YAC (Yangbajing Air shower Core) detector array inside the existing Tibet-III air shower array. The first step of YAC, called "YAC-I", consists of 16 plastic scintillator units (4 rows times 4 columns) each with an area of 40 cm * 50 cm which is used to check hadronic interaction models used in AS simulations. A Monte Carlo study shows that YAC-I can record high energy electromagnetic component in the core region of air showers induced by primary particles of several tens TeV energies where the primary composition is directly measured by space experiments. It may provide a direct check of the hadronic interaction models currently used in the air shower simulations in the corresponding energy region. In present paper, the method of the observation and the sensitivity of the characteristics of the observed events to the different interaction models are discussed.
Institute of Scientific and Technical Information of China (English)
Min YUN; Yang LIU; Lian-zhong DENG; Qi ZHOU; Jian-ping YIN
2008-01-01
A new kind of continuous-wave (CW) cold mo-lecular beam, methyl cyanide (CH3 CN) beam, is generated by a bent electrostatic quadrupole guiding. The Stark shift of rotational energy levels of CH,3CN molecule and its popula-tion distribution are calculated, and the dynamic processes of electrostatic guiding and energy filtering of CH3CN molecules from a gas source with room temperature (300 K) are simu-lated by Monte Carlo Method. The study showed that the lon-gitudinal and transversal temperatures of output cold CH,3CN beam could be about -2 K and-420 mK, and the corre-sponding guiding efficiency was about 10'-5 as the guiding voltage was 3 kV. Furthermore, the temperature of the guided molecules and its guiding efficiency can be controlled by ad-justing the guiding voltages applied on electrodes.
Energy Technology Data Exchange (ETDEWEB)
Luo, Xiao-hong; Wang, Wei, E-mail: ww9803@126.com; Chen, Dong-dong; Xu, Si-yuan
2016-06-15
The thermodynamic properties of a nano-graphene bilayer, consisting of the upper layer A of spin-3/2 with antiferromagnetic intralayer exchange coupling and the bottom layer B of spin-5/2 with ferromagnetic intralayer exchange coupling, have been studied by the use of Monte Carlo simulation. We find a number of characteristic phenomena. The effects of the exchange coupling, the single-ion anisotropy and the longitudinal magnetic field on the internal energy, the specific heat and the blocking temperature of the mixed-spin bilayer system have been investigated in detail. The internal energy and the specific heat profiles are clarified. In particular, we have found that the specific heat curve may show two peaks phenomenon for appropriate values of the system parameters.
Dos Santos, M; Clairand, I; Gruel, G; Barquinero, J F; Incerti, S; Villagrasa, C
2014-10-01
The purpose of this work is to evaluate the influence of the chromatin condensation on the number of direct double-strand break (DSB) damages induced by ions. Two geometries of chromosome territories containing either condensed or decondensed chromatin were implemented as biological targets in the Geant4 Monte Carlo simulation code and proton and alpha irradiation was simulated using the Geant4-DNA processes. A DBSCAN algorithm was used in order to detect energy deposition clusters that could give rise to single-strand breaks or DSBs on the DNA molecule. The results of this study show an increase in the number and complexity of DNA DSBs in condensed chromatin when compared with decondensed chromatin.
Han, Bin; Xu, X. George; Chen, George T. Y.
2011-01-01
Purpose: Monte Carlo methods are used to simulate and optimize a time-resolved proton range telescope (TRRT) in localization of intrafractional and interfractional motions of lung tumor and in quantification of proton range variations. Methods: The Monte Carlo N-Particle eXtended (MCNPX) code with a particle tracking feature was employed to evaluate the TRRT performance, especially in visualizing and quantifying proton range variations during respiration. Protons of 230 MeV were tracked one by one as they pass through position detectors, patient 4DCT phantom, and finally scintillator detectors that measured residual ranges. The energy response of the scintillator telescope was investigated. Mass density and elemental composition of tissues were defined for 4DCT data. Results: Proton water equivalent length (WEL) was deduced by a reconstruction algorithm that incorporates linear proton track and lateral spatial discrimination to improve the image quality. 4DCT data for three patients were used to visualize and measure tumor motion and WEL variations. The tumor trajectories extracted from the WEL map were found to be within ∼1 mm agreement with direct 4DCT measurement. Quantitative WEL variation studies showed that the proton radiograph is a good representation of WEL changes from entrance to distal of the target. Conclusions:MCNPX simulation results showed that TRRT can accurately track the motion of the tumor and detect the WEL variations. Image quality was optimized by choosing proton energy, testing parameters of image reconstruction algorithm, and comparing to ground truth 4DCT. The future study will demonstrate the feasibility of using the time resolved proton radiography as an imaging tool for proton treatments of lung tumors. PMID:21626923
Energy Technology Data Exchange (ETDEWEB)
Lourenco, A [University College London, London (United Kingdom); National Physical Laboratory, Teddington (United Kingdom); Thomas, R [National Physical Laboratory, Teddington (United Kingdom); Bouchard, H [University of Montreal, Montreal (Canada); Kacperek, A [National Eye Proton therapy Centre, Clatterbridge Cancer Centre, Wirral (United Kingdom); Vondracek, V [Proton Therapy Center, Prague (Czech Republic); Royle, G [University College London, London (United Kingdom); Palmans, H [National Physical Laboratory, Teddington (United Kingdom); EBG MedAustron GmbH, Wiener Neustadt (Austria)
2016-06-15
Purpose: For photon and electron beams, the standard device used to measure absorbed dose is a calorimeter. Standards laboratories are currently working on the establishment of graphite calorimeters as a primary standard for proton beams. To provide a practical method for graphite calorimetry, it is necessary to convert dose to graphite to dose to water, requiring knowledge of the water-to-graphite stopping-power ratio and the fluence correction factor. This study aims to present a novel method to determine fluence corrections experimentally, and to apply this methodology to low- and high-energy proton beams. Methods: Measurements were performed in 60 MeV and 180 MeV proton beams. Experimental information was obtained from depth-dose ionization chamber measurements performed in a water phantom. This was repeated with different thicknesses of graphite plates in front of the water phantom. One distinct advantage of this method is that only ionization chamber perturbation factors for water are required. Fluence corrections were also obtained through Monte Carlo simulations for comparison with the experiments. Results: The experimental observations made in this study confirm the Monte Carlo results. Overall, fluence corrections between water and graphite increased with depth, with a maximum correction of 1% for the low-energy beam and 4% for the high-energy beam. The results also showed that a fraction of the secondary particles generated in proton therapy beams do not have enough energy to cross the ionization chamber wall; thus, their contribution is not accounted for in the measured fluence corrections. This effect shows up as a discrepancy in fluence corrections of 1% and has been confirmed by simulations of the experimental setup. Conclusion: Fluence corrections derived by experiment do not account for low-energy secondary particles that are stopped in the ion chamber wall. This work will contribute to a practical graphite calorimetry technique for determining
A Monte Carlo study of radon detection in cylindrical diffusion chambers
Energy Technology Data Exchange (ETDEWEB)
Rickards, Jorge, E-mail: rickards@fisica.unam.m [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, Circuito de la Investigacion Cientifica, Ciudad Universitaria, Delegacion Coyoacan, 04520 Mexico, D.F. (Mexico); Golzarri, Jose-Ignacio, E-mail: golzarri@fisica.unam.m [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, Circuito de la Investigacion Cientifica, Ciudad Universitaria, Delegacion Coyoacan, 04520 Mexico, D.F. (Mexico); Espinosa, Guillermo, E-mail: espinosa@fisica.unam.m [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, Circuito de la Investigacion Cientifica, Ciudad Universitaria, Delegacion Coyoacan, 04520 Mexico, D.F. (Mexico)
2010-05-15
The functioning of radon diffusion chambers was studied using the Monte Carlo code RAMMX developed here. The alpha particles from radon are assumed randomly produced in the volume of the cylinder, and those from the progeny are assumed to originate randomly at the cylindrical surface. The energy spectrum, the distribution of incident angles, and the distribution of path lengths of the alpha particles on the detector were obtained. These quantities vary depending on input parameters such as initial alpha particle energy, radius and depth of the diffusion chamber, detector size and atmospheric pressure. The calculated energy spectrum for both {sup 222}Rn and {sup 220}Rn was compared with experiment, permitting the identification of each peak and its origin, and a better understanding of radon monitoring. Three aspects not considered in previous calculations are progeny alphas coming from surfaces of the monitor, taking into account the atmospheric pressure, and including the isotope {sup 220}Rn.
A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems
Bennett, M. Chandler; Kulahlioglu, A. H.; Mitas, L.
2017-01-01
We present a study of mono(benzene) TM and bis(benzene) TM systems, where TM = {Mo, W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals for the determinantal part of each trial wave function were generated from several types of DFT functionals in order to optimize for fixed-node errors. We estimate and compare the size of the fixed-node errors for both the Mo and W systems with regard to the electron density and degree of localization in these systems. For the W systems we provide benchmarking results of the binding energies, given that experimental data is not available.
A Monte Carlo transport code study of the space radiation environment using FLUKA and ROOT
Wilson, T; Carminati, F; Brun, R; Ferrari, A; Sala, P; Empl, A; MacGibbon, J
2001-01-01
We report on the progress of a current study aimed at developing a state-of-the-art Monte-Carlo computer simulation of the space radiation environment using advanced computer software techniques recently available at CERN, the European Laboratory for Particle Physics in Geneva, Switzerland. By taking the next-generation computer software appearing at CERN and adapting it to known problems in the implementation of space exploration strategies, this research is identifying changes necessary to bring these two advanced technologies together. The radiation transport tool being developed is tailored to the problem of taking measured space radiation fluxes impinging on the geometry of any particular spacecraft or planetary habitat and simulating the evolution of that flux through an accurate model of the spacecraft material. The simulation uses the latest known results in low-energy and high-energy physics. The output is a prediction of the detailed nature of the radiation environment experienced in space as well a...
Monte Carlo Studies of medium-size telescope designs for the Cherenkov Telescope Array
Wood, M; Dumm, J; Funk, S
2015-01-01
We present studies for optimizing the next generation of ground-based imaging atmospheric Cherenkov telescopes (IACTs). Results focus on mid-sized telescopes (MSTs) for CTA, detecting very high energy gamma rays in the energy range from a few hundred GeV to a few tens of TeV. We describe a novel, flexible detector Monte Carlo package, FAST (FAst Simulation for imaging air cherenkov Telescopes), that we use to simulate different array and telescope designs. The simulation is somewhat simplified to allow for efficient exploration over a large telescope design parameter space. We investigate a wide range of telescope performance parameters including optical resolution, camera pixel size, and light collection area. In order to ensure a comparison of the arrays at their maximum sensitivity, we analyze the simulations with the most sensitive techniques used in the field, such as maximum likelihood template reconstruction and boosted decision trees for background rejection. Choosing telescope design parameters repre...
Numerical study of the systematic error in Monte Carlo schemes for semiconductors
Energy Technology Data Exchange (ETDEWEB)
Muscato, Orazio [Univ. degli Studi di Catania (Italy). Dipt. di Matematica e Informatica; Di Stefano, Vincenza [Univ. degli Studi di Messina (Italy). Dipt. di Matematica; Wagner, Wolfgang [Weierstrass-Institut fuer Angewandte Analysis und Stochastik (WIAS) im Forschungsverbund Berlin e.V. (Germany)
2008-07-01
The paper studies the convergence behavior of Monte Carlo schemes for semiconductors. A detailed analysis of the systematic error with respect to numerical parameters is performed. Different sources of systematic error are pointed out and illustrated in a spatially one-dimensional test case. The error with respect to the number of simulation particles occurs during the calculation of the internal electric field. The time step error, which is related to the splitting of transport and electric field calculations, vanishes sufficiently fast. The error due to the approximation of the trajectories of particles depends on the ODE solver used in the algorithm. It is negligible compared to the other sources of time step error, when a second order Runge-Kutta solver is used. The error related to the approximate scattering mechanism is the most significant source of error with respect to the time step. (orig.)
A Monte Carlo study for the shielding of γ backgrounds induced by radionuclides for CDEX
Li, Lei; Yue, Qian; Tang, Chang-Jian; Cheng, Jian-Ping; Kang, Ke-Jun; Li, Jian-Min; Li, Jin; Li, Yu-Lan; Li, Yuan-Jing; Ma, Hao; T. Wong, H.; Xue, Tao; Zeng, Zhi
2011-03-01
The CDEX (China Dark matter EXperiment) Collaboration will carry out a direct search for WIMPs (Weakly Interacting Massive Particles) using an Ultra-Low Energy Threshold High Purity Germanium (ULE-HPGe) detector at the CJPL (China JinPing deep underground Laboratory). A complex shielding system was designed to reduce backgrounds and a detailed GEANT4 Monte Carlo simulation was performed to study the achievable reduction of γ rays induced by radionuclides and neutron backgrounds by D(γ,n)p reaction. Furthermore, the upper level of allowed radiopurity of shielding materials was estimated under the constraint of the expected goal. Compared with the radiopurity reported by other low-background rare-event experiments, it indicates that the shielding used in the CDEX can be made out of materials with obtainable radiopurity.
A Quantum Monte Carlo Study of mono(benzene)TM and bis(benzene)TM Systems
Bennett, M Chandler; Mitas, Lubos
2016-01-01
We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals for the determinantal part of each trial wave function were generated from several types of DFT in order to optimize for fixed-node errors. We estimate and compare the size of the fixed-node errors for both the Mo and W systems with regard to the electron density and degree of localization in these systems. For the W systems we provide benchmarking results of the binding energies, given that experimental data is not available.
Considerable variation in NNT - A study based on Monte Carlo simulations
DEFF Research Database (Denmark)
Wisloff, T.; Aalen, O. O.; Sønbø Kristiansen, Ivar
2011-01-01
Objective: The aim of this analysis was to explore the variation in measures of effect, such as the number-needed-to-treat (NNT) and the relative risk (RR). Study Design and Setting: We performed Monte Carlo simulations of therapies using binominal distributions based on different true absolute...... risk reductions (ARR), number of patients (n), and the baseline risk of adverse events (p(0)) as parameters and presented results in histograms with NNT and RR. We also estimated the probability of observing no or a negative treatment effect, given that the true effect is positive. Results: When RR...... is used to express treatment effectiveness, it has a regular distribution around the expected value for various values of true ARR, n, and p(0). The equivalent distribution of NNT is by definition nonconnected at zero and is also irregular. The probability that the observed treatment effectiveness is zero...
A Monte Carlo study for the shielding of γ backgrounds induced by radionuclides for CDEX
Institute of Scientific and Technical Information of China (English)
LI Lei; MA Hao; H.W.Wong; XUE Tao; ZENG Zhi; YUE Qian; TANG Chang-Jian; CHENG Jian-Ping; KANG Ke-Jun; LI Jian-Min; LI Jin; LI Yu-Lan; LI Yuan-Jing
2011-01-01
The CDEX(China Dark matter EXperiment)Collaboration will carry out a direct search for WIMPs(Weakly Interacting Massive Particles)using an Ultra-Low Energy Threshold High Purity Germanium(ULE-HPGe)detector at the CJPL(China JinPing deep underground Laboratory).A complex shielding system was designed to reduce backgrounds and a detailed GEANT4 Monte Carlo simulation was performed to study the achievable reduction of T rays induced by radionuclides and neutron backgrounds by D(γ,n)p reaction.Furthermore,the upper level of allowed radiopurity of shielding materials was estimated under the constraint of the expected goal.Compared with the radiopurity reported by other low-background rare-event experiments,it indicates that the shielding used in the CDEX can be made out of materials with obtainable radiopurity.
Monte Carlo Study on Carbon-Gradient-Doped Silica Aerogel Insulation.
Zhao, Y; Tang, G H
2015-04-01
Silica aerogel is almost transparent for wavelengths below 8 µm where significant energy is transferred by thermal radiation. The radiative heat transfer can be restricted at high temperature if doped with carbon powder in silica aerogel. However, different particle sizes of carbon powder doping have different spectral extinction coefficients and the doped carbon powder will increase the solid conduction of silica aerogel. This paper presents a theoretical method for determining the optimal carbon doping in silica aerogel to minimize the energy transfer. Firstly we determine the optimal particle size by combining the spectral extinction coefficient with blackbody radiation and then evaluate the optimal doping amount between heat conduction and radiation. Secondly we develop the Monte Carlo numerical method to study radiative properties of carbon-gradient-doped silica aerogel to decrease the radiative heat transfer further. The results indicate that the carbon powder is able to block infrared radiation and thus improve the thermal insulating performance of silica aerogel effectively.
Hasenfratz, Anna
2010-01-01
Strongly coupled gauge systems with many fermions are important in many phenomenological models. I use the 2-lattice matching Monte Carlo renormalization group method to study the fixed point structure and critical indexes of SU(3) gauge models with 8 and 12 flavors of fundamental fermions. With an improved renormalization group block transformation I am able to connect the perturbative and confining regimes of the N_f=8 flavor system, thus verifying its QCD-like nature. With N_f=12 flavors the data favor the existence of an infrared fixed point and conformal phase, though the results are also consistent with very slow walking. I measure the anomalous mass dimension in both systems at several gauge couplings and find that they are barely different from the free field value.
Monte Carlo study of GaN versus GaAs terahertz quantum cascade structures
Bellotti, Enrico; Driscoll, Kristina; Moustakas, Theodore D.; Paiella, Roberto
2008-03-01
Due to their large optical phonon energies, nitride semiconductors are promising for the development of terahertz quantum cascade lasers with dramatically improved high-temperature performance relative to existing GaAs devices. Here, we present a rigorous Monte Carlo study of carrier dynamics in two structures based on the same design scheme for emission at 2THz, consisting of GaN /AlGaN or GaAs /AlGaAs quantum wells. The population inversion and hence the gain coefficient of the nitride device are found to exhibit a much weaker (by a factor of over 3) temperature dependence and to remain large enough for laser action even without cryogenic cooling.
Monte Carlo dosimetric study of the BEBIG Co-60 HDR source
Energy Technology Data Exchange (ETDEWEB)
Ballester, F [Department of Atomic, Molecular and Nuclear Physics and IFIC, University of Valencia-CSIC, Dr Moliner 50, E46100 Burjassot (Spain); Granero, D [Department of Atomic, Molecular and Nuclear Physics and IFIC, University of Valencia-CSIC, Dr Moliner 50, E46100 Burjassot (Spain); Perez-Calatayud, J [' La Fe' University Hospital, Radiotherapy Department, Avda Campanar 21, E46009 Valencia (Spain); Casal, E [Department of Atomic, Molecular and Nuclear Physics and IFIC, University of Valencia-CSIC, Dr Moliner 50, E46100 Burjassot (Spain); Agramunt, S [ITIC, Hospital ClInica Benidorm, Avd. Alfonso Puchades 8, E03500 Benidorm (Spain); Cases, R [Department of Atomic, Molecular and Nuclear Physics and IFIC, University of Valencia-CSIC, Dr Moliner 50, E46100 Burjassot (Spain)
2005-11-07
Although not as widespread as Ir-192, Co-60 is also available on afterloading equipment devoted to high dose rate brachytherapy, mainly addressed to the treatment of gynaecological lesions. The purpose of this study is to obtain the dosimetric parameters of the Co-60 source used by the BEBIG MultiSource remote afterloader (BEBIG GmbH, Germany) for which there are no dosimetric data available in the literature. The Monte Carlo code GEANT4 has been used to obtain the TG43 parameters and the 2D dose rate table in Cartesian coordinates of the BEBIG Co-60 HDR source. The dose rate constant, radial dose function and anisotropy function have been calculated and are presented in a tabular form as well as a detailed 2D dose rate table in Cartesian coordinates. These dosimetric datasets can be used as input data and to validate the treatment planning system calculations. (note)
NOTE: Monte Carlo dosimetric study of the BEBIG Co-60 HDR source
Ballester, F.; Granero, D.; Pérez-Calatayud, J.; Casal, E.; Agramunt, S.; Cases, R.
2005-11-01
Although not as widespread as Ir-192, Co-60 is also available on afterloading equipment devoted to high dose rate brachytherapy, mainly addressed to the treatment of gynaecological lesions. The purpose of this study is to obtain the dosimetric parameters of the Co-60 source used by the BEBIG MultiSource remote afterloader (BEBIG GmbH, Germany) for which there are no dosimetric data available in the literature. The Monte Carlo code GEANT4 has been used to obtain the TG43 parameters and the 2D dose rate table in Cartesian coordinates of the BEBIG Co-60 HDR source. The dose rate constant, radial dose function and anisotropy function have been calculated and are presented in a tabular form as well as a detailed 2D dose rate table in Cartesian coordinates. These dosimetric datasets can be used as input data and to validate the treatment planning system calculations.
Directory of Open Access Journals (Sweden)
Analía A. Lanteri
2012-12-01
Full Text Available Este artículo proporciona una síntesis de los principales aportes de Carlos Bruch (1869-1943 a la entomología argentina. Se reseñan sus viajes para la recolección de insectos, sus principales publicaciones y los datos de sus colecciones, depositadas en el Museo Argentino de Ciencias Naturales “Bernardino Rivadavia” y en el Museo de La Plata. Se destaca su habilidad para la fotografía y la ilustración científica, así como para observar y describir los comportamientos y las asociaciones particulares de hormigas y escarabajos: termitofilia y mirmecofilia. Se brinda información sobre sus logros académicos y el reconocimiento que supo ganarse entre sus contemporáneos, que le dedicaron casi cuatrocientos nombres científicos, y no dudaron en señalarlo como uno de los entomólogos más destacados de América del Sur.In this article we provide a synthesis of the main contributions of Carlos Bruch (1869-1943 to entomological studies in Argentina. We supply information on Bruch’s scientific trips, publications and collections of insects, held by the Museo Argentino de Ciencias Naturales “Bernardino Rivadavia” and the Museo de La Plata. We highlight his capacity as a photographer and scientific illustrator, and for making observations regarding special associations and behaviors of ants and beetles: termitophily and myrmecophily. We summarize his main academic achievements and the recognition of his colleagues, who have dedicated almost four hundreds of scientific names to him and recognize him as one of the most outstanding South American entomologists.
Directory of Open Access Journals (Sweden)
Nicolás A De La Espriella
2012-01-01
Full Text Available Mediante simulaciones de Monte Carlo, se analizan las propiedades magnéticas de un modelo ferrimagnético de Ising mixto, con espines S = ±3/2, ±1/2 y σ = ±5/2, ±3/2, ±1/2 distribuidos sobre una red cuadrada, con diferentes anisotropías. Se supuso que la interacción de intercambio a primeros vecinos, J1, entre espines S y σ es antiferromagnética (J1 Using Monte Carlo simulations, the magnetic properties of a mixed Ising ferrimagnetic model with spins S = ±3/2, ±1/2 y σ = ±5/2, ±3/2, ±1/2 distributed on a square lattice with different anisotropies was analyzed. It was assumed that the exchange interaction to nearest neighbors, J1, between spins S and σ, is antiferromagnetic (J1 < 0. Also, it was considered that the effect of the intensities of the single-ion anisotropies, due to the crystalline fields of the sublattices S and σ, Ds and Dj respectively. The existence and dependence of the compensation temperature in the model with respect to the single-ion anisotropies was also studied. By fixing the parameter Ds and varying the intensity of Dj it probable phase transitions of first order appear. The analysis of the critical temperatures is obtained through the maximum of the specific heat of the system. Phase diagrams at finite temperatures are obtained in the temperature-anisotropy plane.
Hofstede, ter F.; Wedel, M.
1998-01-01
This study investigates the effects of time aggregation in discrete and continuous-time hazard models. A Monte Carlo study is conducted in which data are generated according to various continuous and discrete-time processes, and aggregated into daily, weekly and monthly intervals. These data are
Sadi, M; Dabir, B
2003-01-01
Monte Carlo Method is one of the most powerful techniques to model different processes, such as polymerization reactions. By this method, without any need to solve moment equations, a very detailed information on the structure and properties of polymers are obtained. The number of algorithm repetitions (selected volumes of reactor for modelling which represent the number of initial molecules) is very important in this method. In Monte Carlo method calculations are based on the random number of generations and reaction probability determinations. so the number of algorithm repetition is very important. In this paper, the initiation reaction was considered alone and the importance of number of initiator molecules on the result were studied. It can be concluded that Monte Carlo method will not give accurate results if the number of molecules is not satisfied to be big enough, because in that case , selected volume would not be representative of the whole system.
A diffusion quantum Monte Carlo study of geometries and harmonic frequencies of molecules
Lu, Shih-I.
2004-01-01
This article describes an approach in determination of equilibrium geometries and harmonic frequencies of molecules by the Ornstein-Uhlenbeck diffusion quantum Monte Carlo method based on the floating spherical Gaussians. In conjunction with a projected and renormalized Hellmann-Feynman gradient and an electronic energy at variational Monte Carlo and diffusion quantum Monte Carlo, respectively, the quasi-Newton algorithm implemented with the Broyden-Fletcher-Goldfarb-Shanno updated Hessian was used to find the optimized molecular geometry. We applied this approach to N2 and H2O molecules. The geometry and harmonic frequencies calculated were consistent with some sophisticated ab initio calculated values within reasonable statistical uncertainty.
Quantum Monte Carlo study of the first-row atoms and ions
Seth, P; Needs, R J
2010-01-01
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at the Variational Monte Carlo (VMC) level and more than 99% of the correlation energy at the Diffusion Monte Carlo (DMC) level for both the atoms and ions. We obtain the first ionization potentials to chemical accuracy. We also report scalar relativistic corrections to the energies, mass-polarization terms, and one- and two-electron expectation values.
Energy Technology Data Exchange (ETDEWEB)
Lagerlöf, Jakob H., E-mail: Jakob@radfys.gu.se [Department of Radiation Physics, Göteborg University, Göteborg 41345 (Sweden); Kindblom, Jon [Department of Oncology, Sahlgrenska University Hospital, Göteborg 41345 (Sweden); Bernhardt, Peter [Department of Radiation Physics, Göteborg University, Göteborg 41345, Sweden and Department of Nuclear Medicine, Sahlgrenska University Hospital, Göteborg 41345 (Sweden)
2014-09-15
truncated in the lower end, due to anoxia, but smaller tumors showed undisturbed oxygen distributions. The six different models with correlated parameters generated three classes of oxygen distributions. The first was a hypothetical, negative covariance between vessel proximity and pO{sub 2} (VPO-C scenario); the second was a hypothetical positive covariance between vessel proximity and pO{sub 2} (VPO+C scenario); and the third was the hypothesis of no correlation between vessel proximity and pO{sub 2} (UP scenario). The VPO-C scenario produced a distinctly different oxygen distribution than the two other scenarios. The shape of the VPO-C scenario was similar to that of the nonvariable DOC model, and the larger the tumor, the greater the similarity between the two models. For all simulations, the mean oxygen tension decreased and the hypoxic fraction increased with tumor size. The absorbed dose required for definitive tumor control was highest for the VPO+C scenario, followed by the UP and VPO-C scenarios. Conclusions: A novel MC algorithm was presented which simulated oxygen distributions and radiation response for various biological parameter values. The analysis showed that the VPO-C scenario generated a clearly different oxygen distribution from the VPO+C scenario; the former exhibited a lower hypoxic fraction and higher radiosensitivity. In future studies, this modeling approach might be valuable for qualitative analyses of factors that affect oxygen distribution as well as analyses of specific experimental and clinical situations.
Convergence Studies on Monte Carlo Methods for Pricing Mortgage-Backed Securities
National Research Council Canada - National Science Library
Tao Pang; Yipeng Yang; Dai Zhao
2015-01-01
.... When pricing complex instruments, like mortgage-backed securities (MBS), strong path-dependency and high dimensionality make the Monte Carlo method the most suitable, if not the only, numerical method...
Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes
Lawson, John W.; Bauschlicher Jr., Charles W.; Toulouse, Julien; Filippi, Claudia; Umrigar, C.J.
2008-01-01
Previous calculations on model systems for the cooperative binding of two NO2 molecules to carbon nanotubes using density functional theory and second order Moller–Plesset perturbation theory gave results differing by 30 kcal/mol. Quantum Monte Carlo calculations are performed to study the role of e
MO-G-BRF-09: Investigating Magnetic Field Dose Effects in Mice: A Monte Carlo Study
Energy Technology Data Exchange (ETDEWEB)
Rubinstein, A; Guindani, M; Followill, D; Melancon, A; Hazle, J; Court, L [UT MD Anderson Cancer Center, Houston, TX (United States)
2014-06-15
Purpose: In MRI-linac treatments, radiation dose distributions are affected by magnetic fields, especially at high-density/low-density interfaces. Radiobiological consequences of magnetic field dose effects are presently unknown; therefore, preclinical studies are needed to ensure the safe clinical use of MRI-linacs. This study investigates the optimal combination of beam energy and magnetic field strength needed for preclinical murine studies. Methods: The Monte Carlo code MCNP6 was used to simulate the effects of a magnetic field when irradiating a mouse-sized lung phantom with a 1.0cmx1.0cm photon beam. Magnetic field effects were examined using various beam energies (225kVp, 662keV[Cs-137], and 1.25MeV[Co-60]) and magnetic field strengths (0.75T, 1.5T, and 3T). The resulting dose distributions were compared to Monte Carlo results for humans with various field sizes and patient geometries using a 6MV/1.5T MRI-linac. Results: In human simulations, the addition of a 1.5T magnetic field caused an average dose increase of 49% (range:36%–60%) to lung at the soft tissue-to-lung interface and an average dose decrease of 30% (range:25%–36%) at the lung-to-soft tissue interface. In mouse simulations, the magnetic fields had no effect on the 225kVp dose distribution. The dose increases for the Cs-137 beam were 12%, 33%, and 49% for 0.75T, 1.5T, and 3.0T magnetic fields, respectively while the dose decreases were 7%, 23%, and 33%. For the Co-60 beam, the dose increases were 14%, 45%, and 41%, and the dose decreases were 18%, 35%, and 35%. Conclusion: The magnetic field dose effects observed in mouse phantoms using a Co-60 beam with 1.5T or 3T fields and a Cs-137 beam with a 3T field compare well with those seen in simulated human treatments with an MRI-linac. These irradiator/magnet combinations are suitable for preclinical studies investigating potential biological effects of delivering radiation therapy in the presence of a magnetic field. Partially funded by Elekta.
A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte
Jimenez, Arturo Martinez
2016-05-01
Over the last few decades, there has been an increasing interest in the study of charged polymers for applications such as desalination of water, flocculation, sewage treatment, and enhanced oil recovery. Polyelectrolyte chains containing both positively and negatively charged units (polyampholytes) have been recently studied as viscosity-control agents in enhanced oil recovery, and as entrapping macromolecules for protection and delayed release of enzymes in hydraulic fracturing. In this study we performed Monte Carlo molecular simulations in a grand canonical ensemble to study the behavior of a weak polyampholyte in a dilute regime. Weak polyampholytes have the ability to dissociate in a limited pH, which makes them interesting for applications that require a pH-triggerable response. The titration behaviors of diblock and random polyampholytes are simulated as a function of solvent quality, electrostatic strength, and salt concentration. For diblock polyampholyte chains in hydrophobic solvents, transition between tadpole-like and globule conformation occurs with variations in the solution pH. Random polyampholytes present extended, globule, and pearl-necklace conformations at different solvent conditions and pH values. At high ionic strength, electrostatic interactions in the polyampholytes become screened and the chains are mostly in globule state.
Directory of Open Access Journals (Sweden)
Daniel G Zhang
Full Text Available MRI is often used in tumor localization for radiotherapy treatment planning, with gadolinium (Gd-containing materials often introduced as a contrast agent. Motexafin gadolinium is a novel radiosensitizer currently being studied in clinical trials. The nanoparticle technologies can target tumors with high concentration of high-Z materials. This Monte Carlo study is the first detailed quantitative investigation of high-Z material Gd-induced dose enhancement in megavoltage external beam photon therapy. BEAMnrc, a radiotherapy Monte Carlo simulation package, was used to calculate dose enhancement as a function of Gd concentration. Published phase space files for the TrueBeam flattening filter free (FFF and conventional flattened 6MV photon beams were used. High dose rate (HDR brachytherapy with Ir-192 source was also investigated as a reference. The energy spectra difference caused a dose enhancement difference between the two beams. Since the Ir-192 photons have lower energy yet, the photoelectric effect in the presence of Gd leads to even higher dose enhancement in HDR. At depth of 1.8 cm, the percent mean dose enhancement for the FFF beam was 0.38±0.12, 1.39±0.21, 2.51±0.34, 3.59±0.26, and 4.59±0.34 for Gd concentrations of 1, 5, 10, 15, and 20 mg/mL, respectively. The corresponding values for the flattened beam were 0.09±0.14, 0.50±0.28, 1.19±0.29, 1.68±0.39, and 2.34±0.24. For Ir-192 with direct contact, the enhanced were 0.50±0.14, 2.79±0.17, 5.49±0.12, 8.19±0.14, and 10.80±0.13. Gd-containing materials used in MRI as contrast agents can also potentially serve as radiosensitizers in radiotherapy. This study demonstrates that Gd can be used to enhance radiation dose in target volumes not only in HDR brachytherapy, but also in 6 MV FFF external beam radiotherapy, but higher than the currently used clinical concentration (>5 mg/mL would be needed.
Zhang, Daniel G; Feygelman, Vladimir; Moros, Eduardo G; Latifi, Kujtim; Zhang, Geoffrey G
2014-01-01
MRI is often used in tumor localization for radiotherapy treatment planning, with gadolinium (Gd)-containing materials often introduced as a contrast agent. Motexafin gadolinium is a novel radiosensitizer currently being studied in clinical trials. The nanoparticle technologies can target tumors with high concentration of high-Z materials. This Monte Carlo study is the first detailed quantitative investigation of high-Z material Gd-induced dose enhancement in megavoltage external beam photon therapy. BEAMnrc, a radiotherapy Monte Carlo simulation package, was used to calculate dose enhancement as a function of Gd concentration. Published phase space files for the TrueBeam flattening filter free (FFF) and conventional flattened 6MV photon beams were used. High dose rate (HDR) brachytherapy with Ir-192 source was also investigated as a reference. The energy spectra difference caused a dose enhancement difference between the two beams. Since the Ir-192 photons have lower energy yet, the photoelectric effect in the presence of Gd leads to even higher dose enhancement in HDR. At depth of 1.8 cm, the percent mean dose enhancement for the FFF beam was 0.38±0.12, 1.39±0.21, 2.51±0.34, 3.59±0.26, and 4.59±0.34 for Gd concentrations of 1, 5, 10, 15, and 20 mg/mL, respectively. The corresponding values for the flattened beam were 0.09±0.14, 0.50±0.28, 1.19±0.29, 1.68±0.39, and 2.34±0.24. For Ir-192 with direct contact, the enhanced were 0.50±0.14, 2.79±0.17, 5.49±0.12, 8.19±0.14, and 10.80±0.13. Gd-containing materials used in MRI as contrast agents can also potentially serve as radiosensitizers in radiotherapy. This study demonstrates that Gd can be used to enhance radiation dose in target volumes not only in HDR brachytherapy, but also in 6 MV FFF external beam radiotherapy, but higher than the currently used clinical concentration (>5 mg/mL) would be needed.
Quantum Monte Carlo simulation
Wang, Yazhen
2011-01-01
Contemporary scientific studies often rely on the understanding of complex quantum systems via computer simulation. This paper initiates the statistical study of quantum simulation and proposes a Monte Carlo method for estimating analytically intractable quantities. We derive the bias and variance for the proposed Monte Carlo quantum simulation estimator and establish the asymptotic theory for the estimator. The theory is used to design a computational scheme for minimizing the mean square er...
Amharrak, H.; Reynard-Carette, C.; Lyoussi, A.; Carette, M.; Brun, J.; De Vita, C.; Fourmentel, D.; Villard, J.-F.; Guimbal, P.
2016-02-01
The nuclear heating measurements in Material Testing Reactors (MTRs) are crucial for the study of nuclear materials and fuels under irradiation. The reference measurements of this nuclear heating are especially performed by a differential calorimeter including a graphite sample material. Then these measurements are used for other materials, other geometries, or other experimental conditions in order to predict the nuclear heating and thermal conditions induced in the irradiation devices. This paper will present new simulations with MCNP Monte-Carlo transport code to determine the gamma heating profile inside the calorimeter. The whole complex geometry of the sensor has been considered. We use as an input source in the model, the photon spectra calculated in various positions of CARMEN-1 irradiation program in OSIRIS reactor. After a description of the differential calorimeter device, the MCNP modeling used for the calculations of radial profile of nuclear heating inside the calorimeter elements will be introduced. The obtained results of different simulations will be detailed and discussed in this paper. The charged particle equilibrium inside the calorimeter elements will be studied. Then we will focus on parametric studies of the various components of the calorimeter. The influence of source type will be also took into account. Moreover the influence of the material used for the sample will be described.
Directory of Open Access Journals (Sweden)
Amharrak H.
2016-01-01
Full Text Available The nuclear heating measurements in Material Testing Reactors (MTRs are crucial for the study of nuclear materials and fuels under irradiation. The reference measurements of this nuclear heating are especially performed by a differential calorimeter including a graphite sample material. Then these measurements are used for other materials, other geometries, or other experimental conditions in order to predict the nuclear heating and thermal conditions induced in the irradiation devices. This paper will present new simulations with MCNP Monte-Carlo transport code to determine the gamma heating profile inside the calorimeter. The whole complex geometry of the sensor has been considered. We use as an input source in the model, the photon spectra calculated in various positions of CARMEN-1 irradiation program in OSIRIS reactor. After a description of the differential calorimeter device, the MCNP modeling used for the calculations of radial profile of nuclear heating inside the calorimeter elements will be introduced. The obtained results of different simulations will be detailed and discussed in this paper. The charged particle equilibrium inside the calorimeter elements will be studied. Then we will focus on parametric studies of the various components of the calorimeter. The influence of source type will be also took into account. Moreover the influence of the material used for the sample will be described.
Size dependence study of the ordering temperature in the Fast Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Velasquez, E. A., E-mail: eavelas@gmail.com [Universidad de San Buenaventura Seccional Medellin, Grupo de Investigacion en Modelamiento y Simulacion Computacional, Facultad de Ingenierias (Colombia); Mazo-Zuluaga, J., E-mail: johanmazo@gmail.com [Universidad de Antioquia, Grupo de Estado Solido, Grupo de Instrumentacion Cientifica y Microelectronica, Instituto de Fisica-FCEN (Colombia); Mejia-Lopez, J., E-mail: jmejia@puc.cl [Universidad de Antioquia, Instituto de Fisica-FCEN (Colombia)
2013-02-15
Based on the framework of the Fast Monte Carlo approach, we study the diameter dependence of the ordering temperature in magnetic nanostructures of cylindrical shape. For the purposes of this study, Fe cylindrical-shaped samples of different sizes (20 nm height, 30-100 nm in diameter) have been chosen, and their magnetic properties have been computed as functions of the scaled temperature. Two main set of results are concluded: (a) the ordering temperature of nanostructures follows a linear scaling relationship as a function of the scaling factor x, for all the studied sizes. This finding rules out a scaling relation T Prime {sub c} = x{sup 3{eta}}T{sub c} (where {eta} is a scaling exponent, and T Prime {sub c} and T{sub c} are the scaled and true ordering temperatures) that has been proposed in the literature, and suggests that temperature should scale linearly with the scaling factor x. (b) For the nanostructures, there are three different order-disorder magnetic transition modes depending on the system's size, in very good agreement with previous experimental reports.
Wang, Yingying; Han, Yuanyuan; Cui, Jie; Jiang, Wei; Sun, Yingchun
2016-08-23
Degenerate behavior (i.e., forming different self-assembled structures for a given block copolymer (BCP) under the same confinement) commonly exists in various confined systems. Understanding degenerate behavior is crucial for precise control over the structures formed by self-assembly systems under confinement. In this study, the degenerate behavior of a self-assembled AB diblock copolymer/nanoparticle (NP) mixture in a cylindrical pore is studied using Monte Carlo simulation. We find that the degenerate behavior of such a mixture depends on the introduction of the NP. Under different pore sizes, four typical degenerate structures [i.e., single helices (S-helices), double helices (D-helices), parallel cylinders, and stacked toroids] can be obtained if the NP content is zero. However, when the NP content in the mixture is increased, it is found that the number of degenerate structures decreases, that is, only blocky structures can be obtained in the case of high NP content. Moreover, the probability of forming S-helices decreases, whereas the probability of forming D-helices increases with increase in the NP content. Analysis of the interactive enthalpy densities and the chain conformation of the systems indicates that entropy plays an important role in the degenerate structure formation. This study provides some new insights into the degenerate behavior of a BCP/NP mixture under confinement, which can offer a theoretical reference for further experiments.
DOSIS: a Monte Carlo simulation program for dose related studies in mammography.
Delis, H; Spyrou, G; Panayiotakis, G; Tzanakos, G
2005-06-01
Dosimetric studies in mammography are addressed by means of a Monte Carlo simulation program. The core of this program (DOSIS: dosimetry simulation studies) is a simulation model developed using FORTRAN 90, enriched with a graphical user interface developed in MS Visual Basic. User defined mammographic technique parameters affecting breast dose are imported to the simulation model and the produced results are provided by means of both absolute (surface dose, exposure at detector plane) and relative quantities (percentage depth dose, isodose curves). The program functionality has been demonstrated in the evaluation of various mammographic examination techniques. Specifically, the influence of tube voltage and filtration on the surface dose and the exposure at detector plane has been studied utilizing a water phantom. Increase of tube voltage from 25 to 30 kVp for a Mo/Mo system resulted in a 42% decrease of the surface dose for a thick breast (6 cm), without changing the exposure at the detector plane. Use of 1.02 mm Al filter for a W anode system operating at 30 kVp resulted in a 19.1% decrease of the surface dose delivered to a 5 cm water equivalent breast. Overall, W/Al systems appear to have improved dosimetric performance, resulting up to a 65% decrease of surface dose compared to Mo/Mo systems, for identical exposures at the detector plane and breast thicknesses.
Kobayashi, Shingo; Hayatsu, Kanako; Uchihori, Yukio; Hareyama, Makoto; Hasebe, Nobuyuki; Fujibayashi, Yukari
2012-07-01
We have continued to improve the estimation of radiation dose on the Moon based on observation by remote sensing and calculation of the transportation of cosmic-ray particles in the lunar materials in order to provide basic data for a future manned lunar exploration. On the lunar surface, the dose of primary galactic cosmic rays (pGCR) is the most significant and the contributions of neutrons and gamma rays are relatively small and are approximately 10% and 1% of that of pGCR, respectively. However, these percentages are changed by use of thick shieldings and also geographical feature of the lunar surface, such as margin of a huge boulder, bottom of a pit, inside of a possible lava tube. In this case, the dose by pGCRs is moderated and the contributions of neutrons and gamma rays relatively increase. Here, we show the recent estimation of spatial variation of the lunar dose due to gamma ray and neutrons measured by Kaguya gamma-ray spectrometer. The energy spectrum of gamma rays from the lunar surface are precisely measured by a germanium (Ge) gamma-ray spectrometer onboard the Japanese lunar orbiter (Kaguya/SELENE). The flux of fast neutrons from the lunar surface was also measured by detecting the characteristic gamma rays due to the neutron inelastic reaction with the Ge of the spectrometer, that is 72Ge(n, n'g)72Ge. The estimation of radiation dose on the Moon based on Monte Carlo simulation will also be presented.
Monte Carlo studies of folding, dynamics, and stability in alpha-helices.
Shental-Bechor, Dalit; Kirca, Safak; Ben-Tal, Nir; Haliloglu, Turkan
2005-04-01
Folding simulations of polyalanine peptides were carried out using an off-lattice Monte Carlo simulation technique. The peptide was represented as a chain of residues, each of which contains two interaction sites: one corresponding to the C(alpha) atom and the other to the side chain. A statistical potential was used to describe the interaction between these sites. The preferred conformations of the peptide chain on the energy surface, starting from several initial conditions, were searched by perturbations on its generalized coordinates with the Metropolis criterion. We observed that, at low temperatures, the effective energy was low and the helix content high. The calculated helix propagation (s) and nucleation (sigma) parameters of the Zimm-Bragg model were in reasonable agreement with the empirical data. Exploration of the energy surface of the alanine-based peptides (AAQAA)(3) and AAAAA(AAARA)(3)A demonstrated that their behavior is similar to that of polyalanine, in regard to their effective energy, helix content, and the temperature-dependence of their helicity. In contrast, stable secondary structures were not observed for (Gly)(20) at similar temperatures, which is consistent with the nonfolder nature of this peptide. The fluctuations in the slowest dynamics mode, which describe the elastic behavior of the chain, showed that as the temperature decreases, the polyalanine peptides become stiffer and retain conformations with higher helix content. Clustering of conformations during the folding phase implied that polyalanine folds into a helix through fewer numbers of intermediate conformations as the temperature decreases.
Collapse transitions in thermosensitive multi-block copolymers: A Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Rissanou, Anastassia N., E-mail: rissanou@tem.uoc.gr [Department of Mathematics and Applied Mathematics, University of Crete, GR-71003 Heraklion Crete, Greece and Archimedes Center for Analysis, Modeling and Computation, University of Crete, P.O. Box 2208, GR-71003 Heraklion Crete (Greece); Tzeli, Despoina S. [Department of Materials Science and Technology, University of Crete, GR-71003 Heraklion Crete (Greece); Anastasiadis, Spiros H. [Department of Chemistry, University of Crete, P.O. Box 2208, 710 03 Heraklion Crete (Greece); Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, GR-71110 Heraklion Crete (Greece); Bitsanis, Ioannis A. [Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, GR-71110 Heraklion Crete (Greece)
2014-05-28
Monte Carlo simulations are performed on a simple cubic lattice to investigate the behavior of a single linear multiblock copolymer chain of various lengths N. The chain of type (A{sub n}B{sub n}){sub m} consists of alternating A and B blocks, where A are solvophilic and B are solvophobic and N = 2nm. The conformations are classified in five cases of globule formation by the solvophobic blocks of the chain. The dependence of globule characteristics on the molecular weight and on the number of blocks, which participate in their formation, is examined. The focus is on relative high molecular weight blocks (i.e., N in the range of 500–5000 units) and very differing energetic conditions for the two blocks (very good—almost athermal solvent for A and bad solvent for B). A rich phase behavior is observed as a result of the alternating architecture of the multiblock copolymer chain. We trust that thermodynamic equilibrium has been reached for chains of N up to 2000 units; however, for longer chains kinetic entrapments are observed. The comparison among equivalent globules consisting of different number of B-blocks shows that the more the solvophobic blocks constituting the globule the bigger its radius of gyration and the looser its structure. Comparisons between globules formed by the solvophobic blocks of the multiblock copolymer chain and their homopolymer analogs highlight the important role of the solvophilic A-blocks.
Application of proton boron fusion reaction to radiation therapy: A Monte Carlo simulation study
Yoon, Do-Kun; Jung, Joo-Young; Suh, Tae Suk
2014-12-01
Three alpha particles are emitted from the point of reaction between a proton and boron. The alpha particles are effective in inducing the death of a tumor cell. After boron is accumulated in the tumor region, the emitted from outside the body proton can react with the boron in the tumor region. An increase of the proton's maximum dose level is caused by the boron and only the tumor cell is damaged more critically. In addition, a prompt gamma ray is emitted from the proton boron reaction point. Here, we show that the effectiveness of the proton boron fusion therapy was verified using Monte Carlo simulations. We found that a dramatic increase by more than half of the proton's maximum dose level was induced by the boron in the tumor region. This increase occurred only when the proton's maximum dose point was located within the boron uptake region. In addition, the 719 keV prompt gamma ray peak produced by the proton boron fusion reaction was positively detected. This therapy method features the advantages such as the application of Bragg-peak to the therapy, the accurate targeting of tumor, improved therapy effects, and the monitoring of the therapy region during treatment.
MONTE CARLO SIMULATION STUDY OF SURFACE ELECTRONIC EXCITATION OF NOBLE METALS
Institute of Scientific and Technical Information of China (English)
H.M. Li; Z.J. Ding; Q.R. Pu; Z.M. Zhang
2002-01-01
In this work we present a numerical simulation of REELS-spectrum for noble metals,Au and Ag. The calculation is based on an electron-surface inelastic scattering modelpreviously developed. The differential inelastic cross section is obtained fron an inho-mogeneous electron self-energy in the surface region, which provides full informationof the dependency of the total and differential cross section on the kinetic energy,the distance from the surface and the moving direction of electrons, accommodatingthe formulation to the practical situation in surface electron spectroscopes. A novelMonte Carlo simulation code of electron interaction with a surface incorporating thelocal scattering mean free path has been developed. The comparison of the simulatedREELS-spectra with the experimental measurements shows a remarkable agreement onthe spectrum shape, which then confirms that the present model for electron-surfaceinelastic .scattering is quite reasonable. The simulation has further shown the compo.nent to surface excitation due to the individual scattering processes along trajectorypart, i.e., the loss in vacuum before reflection, the loss in vacuum after reflection andloss in metal events.
Quantum Monte Carlo studies of a metallic spin-density wave transition
Energy Technology Data Exchange (ETDEWEB)
Gerlach, Max Henner
2017-01-20
Plenty experimental evidence indicates that quantum critical phenomena give rise to much of the rich physics observed in strongly correlated itinerant electron systems such as the high temperature superconductors. A quantum critical point of particular interest is found at the zero-temperature onset of spin-density wave order in two-dimensional metals. The appropriate low-energy theory poses an exceptionally hard problem to analytic theory, therefore the unbiased and controlled numerical approach pursued in this thesis provides important contributions on the road to comprehensive understanding. After discussing the phenomenology of quantum criticality, a sign-problem-free determinantal quantum Monte Carlo approach is introduced and an extensive toolbox of numerical methods is described in a self-contained way. By the means of large-scale computer simulations we have solved a lattice realization of the universal effective theory of interest. The finite-temperature phase diagram, showing both a quasi-long-range spin-density wave ordered phase and a d-wave superconducting dome, is discussed in its entirety. Close to the quantum phase transition we find evidence for unusual scaling of the order parameter correlations and for non-Fermi liquid behavior at isolated hot spots on the Fermi surface.
Oliver, P. A. K.; Thomson, Rowan M.
2017-02-01
This work investigates how doses to cellular targets depend on cell morphology, as well as relations between cellular doses and doses to bulk tissues and water. Multicellular models of five healthy and cancerous soft tissues are developed based on typical values of cell compartment sizes, elemental compositions and number densities found in the literature. Cells are modelled as two concentric spheres with nucleus and cytoplasm compartments. Monte Carlo simulations are used to calculate the absorbed dose to the nucleus and cytoplasm for incident photon energies of 20-370 keV, relevant for brachytherapy, diagnostic radiology, and out-of-field radiation in higher-energy external beam radiotherapy. Simulations involving cell clusters, single cells and single nuclear cavities are carried out for cell radii between 5 and 10~μ m, and nuclear radii between 2 and 9~μ m. Seven nucleus and cytoplasm elemental compositions representative of animal cells are considered. The presence of a cytoplasm, extracellular matrix and surrounding cells can affect the nuclear dose by up to 13 % . Differences in cell and nucleus size can affect dose to the nucleus (cytoplasm) of the central cell in a cluster of 13 cells by up to 13 % (8 % ). Furthermore, the results of this study demonstrate that neither water nor bulk tissue are reliable substitutes for subcellular targets for incident photon energies cell model geometry, and the importance of the nucleus and cytoplasm as targets for radiation-induced cell death emphasize the importance of accurate models for cellular dosimetry studies.
Monte Carlo study of the molecular mechanisms of surface-layer protein self-assembly
Horejs, Christine; Mitra, Mithun K.; Pum, Dietmar; Sleytr, Uwe B.; Muthukumar, Murugappan
2011-03-01
The molecular mechanisms guiding the self-assembly of proteins into functional or pathogenic large-scale structures can be only understood by studying the correlation between the structural details of the monomer and the eventual mesoscopic morphologies. Among the myriad structural details of protein monomers and their manifestations in the self-assembled morphologies, we seek to identify the most crucial set of structural features necessary for the spontaneous selection of desired morphologies. Using a combination of the structural information and a Monte Carlo method with a coarse-grained model, we have studied the functional protein self-assembly into S(surface)-layers, which constitute the crystallized outer most cell envelope of a great variety of bacterial cells. We discover that only few and mainly hydrophobic amino acids, located on the surface of the monomer, are responsible for the formation of a highly ordered anisotropic protein lattice. The coarse-grained model presented here reproduces accurately many experimentally observed features including the pore formation, chemical description of the pore structure, location of specific amino acid residues at the protein-protein interfaces, and surface accessibility of specific amino acid residues. In addition to elucidating the molecular mechanisms and explaining experimental findings in the S-layer assembly, the present work offers a tool, which is chemical enough to capture details of primary sequences and coarse-grained enough to explore morphological structures with thousands of protein monomers, to promulgate design rules for spontaneous formation of specific protein assemblies.
Monte Carlo study of Quark Gluon Plasma using photon jet observables
Xing, Tian
2016-09-01
Relativistic heavy ion collisions create an exotic state of deconfined, nuclear matter called quark gluon plasma (QGP), providing an opportunity to study the strong interaction. In some particularly hard scattered events, a parton with high transverse momentum (pT) interacts with this medium before fragmenting into a spray of particles, called a jet. Jet properties of heavy ion collisions can be modified relative to expectations from pp collisions; this effect is called jet quenching. Measurement of the jet internal structure can provide information about this effect and about the medium itself. On the other hand, studying systems whose jets are recoiled against photons coming from an initial scattering offers a way to calibrate the momentum of the modified jet. Since photons do not carry color charge, they escape the QGP with their initial momentum intact. On this poster, results using the Monte Carlo event generators Pythia and JEWEL will be presented for fragmentation functions and jet suppression from photon-jet events, alongside experimental data from CMS and ATLAS at a center of mass energy of 2.76 TeV. Predictions are also presented for lead-lead collisions at a center of mass energy of 5.02 TeV.
Monte Carlo simulation in proton computed tomography: a study of image reconstruction technique
Energy Technology Data Exchange (ETDEWEB)
Inocente, Guilherme Franco; Stenico, Gabriela V.; Hormaza, Joel Mesa [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Botucatu, SP (Brazil). Inst. de Biociencias. Dept. de Fisica e Biofisica
2012-07-01
Full text: The radiation method is one of the most used for cancer treatment. In this context arises therapy with proton beams in front of conventional radiotherapy. It is known that with proton therapy there are more advantages to the patient treated when compared with more conventional methods. The dose distributed along the path, especially in healthy tissues - neighbor the tumor, is smaller and the accuracy of treatment is much better. To carry out the treatment, the patient undergoes a plan through images for visualization and location of the target volume. The main method for obtaining these images is computed tomography X-ray (XCT). For treatment with proton beam this imaging technique can to generate some uncertainties. The purpose of this project is to study the feasibility of reconstructing images generated from the irradiation with proton beams, thereby reducing some inaccuracies, as it will be the same type of radiation as treatment planning, and also to drastically reduce some errors location, since the planning can be done at the same place and just before where the patient is treated. This study aims to obtain a relationship between the intrinsic property of the interaction of photons and protons with matter. For this we use computational simulation based on Monte Carlo method with the code SRIM 2008 and MCNPX v.2.5.0, to reconstruct images using the technique used in conventional computed tomography. (author)
A Monte Carlo Study of dose enhancement according to the enhancement agents
Energy Technology Data Exchange (ETDEWEB)
Kim, Jung Hoon; Kim, Chang Soo [Dept. of Radiological Science, College of Health Sciences, Catholic University of Pusan, Busan (Korea, Republic of); Hwang, Chul Hwan [Dept. of Radiation Oncology, Pusan National University Hospital, Busan (Korea, Republic of)
2017-03-15
Dose enhancement effects at megavoltage (MV) X and γ-ray energies, and the effects of different energy levels on incident energy, dose enhancement agents, and concentrations were analyzed using Monte Carlo simulations. Gold, gadolinium, Iodine, and iron oxide (Fe2O3) were compared as dose enhancement agents. For incident energy, 4, 6, 10 and 15 MV X-ray spectra produced by a linear accelerator and a Co60 γ-ray were used. The dose enhancement factor (DEF) was calculated using an ICRU Slab phantom for concentrations of 7, 18, and 30 mg/g. The DEF was higher at higher concentrations of dose enhancement agents and at lower incident energies. The calculated DEF ranged from 1.035 to 1.079, and dose enhancement effects were highest for iron oxide, followed by iodine, gadolinium, and gold. Thus, this study contributes to improving the therapeutic ratio by delivering larger doses of radiation to tumor volume, and provides data to support further in vivo and in vitro studies.
The Dynamic Scaling Study of Vapor Deposition Polymerization: A Monte Carlo Approach
Tangirala, Sairam; Zhao, Y -P; 10.1103/PhysRevE.81.011605
2010-01-01
The morphological scaling properties of linear polymer films grown by vapor deposition polymerization (VDP) are studied by 1+1D Monte Carlo simulations. The model implements the basic processes of random angle ballistic deposition ($F$), free-monomer diffusion ($D$) and monomer adsorption along with the dynamical processes of polymer chain initiation, extension, and merger. The ratio $G=D/F$ is found to have a strong influence on the polymer film morphology. Spatial and temporal behavior of kinetic roughening has been extensively studied using finite-length scaling and height-height correlations $H(r,t)$. The scaling analysis has been performed within the no-overhang approximation and the scaling behaviors at local and global length scales were found to be very different. The global and local scaling exponents for morphological evolution have been evaluated for varying free-monomer diffusion by growing the films at $G$ = $10$, $10^2$, $10^3$, and $10^4$ and fixing the deposition flux $F$. With an increase in ...
Quantum Monte Carlo study of strange correlator in interacting topological insulators
Wu, Han-Qing; He, Yuan-Yao; You, Yi-Zhuang; Xu, Cenke; Meng, Zi Yang; Lu, Zhong-Yi
Distinguishing the nontrivial symmetry-protected topological (SPT) phase from the trivial insulator phase in the presence of electron-electron interaction is an urgent question to the study of topological insulators. In this work, we demonstrate that the strange correlator is a sensitive diagnosis to detect SPT states in interacting systems. Employing large-scale quantum Monte Carlo (QMC) simulations, we investigate the interaction-driven quantum phase transition in the Kane-Mele-Hubbard model. The transition from the quantum spin Hall insulator at weak interaction to an antiferromagnetic Mott insulator at strong interaction can be readily detected by the momentum space behavior of the strange correlator in single-particle, spin, and pairing sectors. The interaction e?ects on the symmetry-protected edge states in various sectors are well captured in the QMC measurements of strange correlators. Moreover, we demonstrate that the strange correlator is technically easier to implement in QMC and more robust in performance than other proposed numerical diagnoses for interacting topological states, as only static correlations are needed. The attempt in this work paves the way for using the strange correlator to study interaction-driven topological phase transitions.
Otts, Daniel B; Cueva-Parra, Luis A; Pandey, Ras B; Urban, Marek W
2005-04-26
Film formation of waterborne two-component polyurethanes is exceedingly complex due to the heterogeneous nature along with simultaneous progression of several parallel physicochemical processes which include water evaporation, cross-linking reactions, phase separation, and droplet coalescence, to name a few. While internal reflection infrared imaging (IRIRI) spectroscopy clearly facilitates analysis of chemical changes resulting from film formation, the complexity of processes leading to formation of specific surface/interfacial entities is a major experimental challenge. For this reason, we combined a spectrum of surface/interfacial analytical approaches including IRIRI, atomic force microscopy, and attenuated total reflectance Fourier transform infrared spectroscopy with Monte Carlo computer simulations to advance the limited knowledge of how temperature, stoichiometry, concentration levels, and reactivities of individual components affect the development of surface morphologies and compositional gradients across the film thickness. These studies show that in heterogeneous systems having both hydrophobic and hydrophilic components stratification of individual components to the film-air (F-A) interface is ultimately responsible for formation of rough surface topographies. These studies show that simultaneous stratification of hydrophobic components along with water evaporation to the F-A interface results in metastable interfacial layers, leading to surface dewetting. Subsequently, surface roughness is enhanced by higher concentrations of water in the cross-linking film.
Energy Technology Data Exchange (ETDEWEB)
Lee, Seung Kyu; Seo, Hee; Won, Byung Hee; Lee, Hyun Su; Park, Se-Hwan; Kim, Ho-Dong [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)
2014-10-15
The XRF technique compares the measured pulse height of U and Pu peaks which are self-induced characteristic xray emitted from U and Pu to quantify the elemental U and Pu. The measurement of the U and Pu x-ray peak ratio provides information on the relative concentration of U and Pu elements. Photon measurements of spent nuclear fuel using high resolution spectrometers show a large background continuum in the low energy x-ray region in large part from Compton scattering of energetic gamma-rays. The high Compton continuum can make measurements of plutonium x-rays difficult because the relatively small signal to background ratio produced. In pressurized water reactor (PWR) spent fuels with low plutonium contents (-1%), the signal to background ratio may be too low to get an accurate plutonium x-ray measurement. The Compton suppression system has been proposed to reduce the Compton continuum background. In the present study, the feasibility of a Compton suppression system for XRF was evaluated by Monte Carlo simulations and measurements of the radiation source. In this study, the feasibility of a Compton suppression system for XRF was evaluated by MCNP simulations and measurements of the radiation source. Experiments using a standard gamma-ray source showed that the peak-to-total ratios were improved by a factor of three when the Compton suppression system was used.
DFT and Monte Carlo study of the W(001) surface reconstruction
Yakovkin, Ivan N.; Yakovkin, Ivan I.; Petrova, Nataliia V.
2017-07-01
The driving force for the W(001) surface reconstruction and electronic structures of pristine and H-covered W(001) surfaces are studied by means of relativistic DFT calculations. The spin-orbit coupling leads to the splitting of the bands. Adsorbed physical monolayer of hydrogen due to forming adsorption bonds stabilizes the (1 × 1) structure of the H/W(001) surface. The performed calculations have not revealed any substantial nesting of Fermi surface, so do not support the Peierls-like charge-density-wave mechanism of the surface reconstruction. The total energy of the (√2 × √2) )R45° W(001) surface structure is found to be lower, by 0.14 eV per atom, than for the (1 × 1 W(001). The dependence of the relative intensity of the characteristic LEED reflection on temperature, obtained with the help of Monte Carlo simulations using the interaction energies estimated from DFT calculations, is in good agreement with available experimental data, thus supporting the concept of the order-disorder type of the transition between the low-temperature ((√2 × √2))R45° and room-temperature (1 × 1) surface structures of W(001).
Energy Technology Data Exchange (ETDEWEB)
Quesada-Pérez, Manuel; Maroto-Centeno, José Alberto [Departamento de Física, Escuela Politécnica Superior de Linares, Universidad de Jaén, 23700 Linares, Jaén (Spain); Adroher-Benítez, Irene [Grupo de Física de Fluidos y Biocoloides, Departamento de Física Aplicada, Facultad de Ciencias, Universidad de Granada, 18071 Granada (Spain)
2014-05-28
In this work, the size-exclusion partitioning of neutral solutes in crosslinked polymer networks has been studied through Monte Carlo simulations. Two models that provide user-friendly expressions to predict the partition coefficient have been tested over a wide range of volume fractions: Ogston's model (especially devised for fibrous media) and the pore model. The effects of crosslinking and bond stiffness have also been analyzed. Our results suggest that the fiber model can acceptably account for size-exclusion effects in crosslinked gels. Its predictions are good for large solutes if the fiber diameter is assumed to be the effective monomer diameter. For solutes sizes comparable to the monomer dimensions, a smaller fiber diameter must be used. Regarding the pore model, the partition coefficient is poorly predicted when the pore diameter is estimated as the distance between adjacent crosslinker molecules. On the other hand, our results prove that the pore sizes obtained from the pore model by fitting partitioning data of swollen gels are overestimated.
Monte Carlo Study of Topological Defects in the 3D Heisenberg Model
Holm, C; Holm, Christian; Janke, Wolfhard
1994-01-01
We use single-cluster Monte Carlo simulations to study the role of topological defects in the three-dimensional classical Heisenberg model on simple cubic lattices of size up to $80^3$. By applying reweighting techniques to time series generated in the vicinity of the approximate infinite volume transition point $K_c$, we obtain clear evidence that the temperature derivative of the average defect density $d\\langle n \\rangle/dT$ behaves qualitatively like the specific heat, i.e., both observables are finite in the infinite volume limit. This is in contrast to results by Lau and Dasgupta [{\\em Phys. Rev.\\/} {\\bf B39} (1989) 7212] who extrapolated a divergent behavior of $d\\langle n \\rangle/dT$ at $K_c$ from simulations on lattices of size up to $16^3$. We obtain weak evidence that $d\\langle n \\rangle/dT$ scales with the same critical exponent as the specific heat.As a byproduct of our simulations, we obtain a very accurate estimate for the ratio $\\alpha/\
Hysteresis loop behaviors of ferroelectric thin films:A Monte Carlo simulation study
Institute of Scientific and Technical Information of China (English)
C. M. Bedoya-Hincapi´e; H. H. Ortiz-´Alvarez; E. Restrepo-Parra; J. J. Olaya-Fl´orez; J. E. Alfonso
2015-01-01
The ferroelectric response of bismuth titanate Bi4Ti3O12 (BIT) thin film is studied through a Monte Carlo simulation of hysteresis loops. The ferroelectric system is described by using a Diffour Hamiltonian with three terms: the electric field applied in the z direction, the nearest dipole–dipole interaction in the transversal (x–y) direction, and the nearest dipole–dipole interaction in the direction perpendicular to the thin film (the z axis). In the sample construction, we take into consideration the dipole orientations of the monoclinic and orthorhombic structures that can appear in BIT at low temperature in the ferroelectric state. The effects of temperature, stress, and the concentration of pinned dipole defects are assessed by using the hysteresis loops. The results indicate the changes in the hysteresis area with temperature and stress, and the asymmetric hysteresis loops exhibit evidence of the imprint failure mechanism with the emergence of pinned dipolar defects. The simulated shift in the hysteresis loops conforms to the experimental ferroelectric response.
A quantum Monte Carlo study of the ground state chromium dimer
Hongo, Kenta
2011-01-01
We report variational and diffusion quantum Monte Carlo (VMC and DMC) studies of the binding curve of the ground-state chromium dimer. We employed various single determinant (SD) or multi-determinant (MD) wavefunctions multiplied by a Jastrow fuctor as a trial/guiding wavefunction. The molecular orbitals (MOs) in the SD were calculated using restricted or unrestricted Hartree-Fock or density functional theory (DFT) calculations where five commonly-used local (SVWN5), semi-local (PW91PW91 and BLYP), and hybrid (B1LYP and B3LYP) functionals were examined. The MD expansions were obtained from the complete-active space SCF, generalized valence bond, and unrestricted configuration interaction methods. We also adopted the UB3LYP-MOs to construct the MD expansion (UB3LYP-MD) and optimized their coefficients at the VMC level. In addition to the wavefunction dependence, we investigated the time-step bias in the DMC calculation and the effects of pseudopotentials and backflow transformation for the UB3LYP-SD case. Some...
Can electronic zoom replace magnification in mammography? A comparative Monte Carlo study.
Koutalonis, M; Delis, H; Pascoal, A; Spyrou, G; Costaridou, L; Panayiotakis, G
2010-07-01
Magnification, which is considered to be a relatively high "dose cost" mammographic technique, is a complementary examination performed on women exhibiting breast complaints or abnormalities. Particular attention is given to the imaging procedure as the primary aim is to confirm the existence of suspected abnormalities, despite the additional dose. The introduction of post-processing capabilities and the widespread use of digital mammography promoted some controversy in the last decades on whether electronic zoom performed on the derived initial screening mammogram can effectively replace this technique. This study used Monte Carlo simulation methods to derive simulated screening mammograms produced under several exposure conditions, aiming to electronically magnify and compare them to the corresponding magnification mammograms. Comparison was based on quantitative measurements of image quality, namely contrast to noise ratio (CNR) and spatial resolution. Results demonstrated that CNR was higher for geometric magnification compared to the case of electronic zooming. The percentage difference was higher for lesions of smaller radius and achieved 29% for 0.10 mm details. Although spatial resolution is maintained high in the zoomed images, when investigating microcalcifications of 0.05 mm radius or less, only with geometric magnification can they be visualised.
The bulk phase behavior of short polyelectrolyte chains: A Monte Carlo study
Orkoulas, Gerassimos; Kumar, Sanat
2002-03-01
While polyelectrolytes form an important class of materials in chemistry and biochemistry, their understanding at the theoretical level is still lacking. The strong Coulombic repulsions and attractions, the resulting Debye screening and the concomitant unlike-charge association (known as counterion condensation) render standard neutral polymer theories difficult to apply. Indeed, most theoretical and numerical investigations have been focused on the dilute-to-semidilute regime at somewhat weak Coulomb couplings. In this work, we consider a lattice model of flexible charged chains with an appropriate number of oppositely charged counterions to ensure electrical neutrality. Electrostatic interactions are explicitly taken into account and handled via Ewald sums in the simulations. The solvent is modeled as a uniform dielectric continuum. By performing grand canonical Monte Carlo simulations, we demonstrate that at strong Coulomb couplings (low reduced temperatures) the system separates into polymer rich and poor phases respectively. The type of phase coexistence occurring in these polyelectrolyte systems bears resemblances to the gas-liquid transition of the restricted primitive model of ionic solutions. The approach to the Flory theta point is studied by increasing the chain length. The critical point dependence on the chain length is found to be rather weak. A plausible explanation lies in the formation of long-lived network structures via a bead-counterion mechanism. Finally, the ability of the system to form gels via bead-counterion junctions is examined and analyzed.
The importance of axonal undulation in diffusion MR measurements: a Monte Carlo simulation study.
Nilsson, Markus; Lätt, Jimmy; Ståhlberg, Freddy; van Westen, Danielle; Hagslätt, Håkan
2012-05-01
Many axons follow wave-like undulating courses. This is a general feature of extracranial nerve segments, but is also found in some intracranial nervous tissue. The importance of axonal undulation has previously been considered, for example, in the context of biomechanics, where it has been shown that posture affects undulation properties. However, the importance of axonal undulation in the context of diffusion MR measurements has not been investigated. Using an analytical model and Monte Carlo simulations of water diffusion, this study compared undulating and straight axons in terms of diffusion propagators, diffusion-weighted signal intensities and parameters derived from diffusion tensor imaging, such as the mean diffusivity (MD), the eigenvalues and the fractional anisotropy (FA). All parameters were strongly affected by the presence of undulation. The diffusivity perpendicular to the undulating axons increased with the undulation amplitude, thus resembling that of straight axons with larger diameters. Consequently, models assuming straight axons for the estimation of the axon diameter from diffusion MR measurements might overestimate the diameter if undulation is present. FA decreased from approximately 0.7 to 0.5 when axonal undulation was introduced into the simulation model structure. Our results indicate that axonal undulation may play a role in diffusion measurements when investigating, for example, the optic and sciatic nerves and the spinal cord. The simulations also demonstrate that the stretching or compression of neuronal tissue comprising undulating axons alters the observed water diffusivity, suggesting that posture may be of importance for the outcome of diffusion MRI measurements.
Monte Carlo studies of 3d N=6 SCFT via localization method
Honda, Masazumi; Honma, Yoshinori; Nishimura, Jun; Shiba, Shotaro; Yoshida, Yutaka
2012-01-01
We perform Monte Carlo study of the 3d N=6 superconformal U(N)*U(N) Chern-Simons gauge theory (ABJM theory), which is conjectured to be dual to M-theory or type IIA superstring theory on certain AdS backgrounds. Our approach is based on a localization method, which reduces the problem to the simulation of a simple matrix model. This enables us to circumvent the difficulties in the original theory such as the sign problem and the SUSY breaking on a lattice. The new approach opens up the possibility of probing the quantum aspects of M-theory and testing the AdS_4/CFT_3 duality at the quantum level. Here we calculate the free energy, and confirm the N^{3/2} scaling in the M-theory limit predicted from the gravity side. We also find that our results nicely interpolate the analytical formulae proposed previously in the M-theory and type IIA regimes.
Monte Carlo study of a 3D Compton imaging device with GEANT4
Lenti, M; 10.1016/j.nima.2011.06.060
2011-01-01
In this paper we investigate, with a detailed Monte-Carlo simulation based on Geant4, the novel approach [Nucl. Instrum. Methods A588 (2008) 457] to 3D imaging with photon scattering. A monochromatic and well collimated gamma beam is used to illuminate the object to be imaged and the photons Compton scattered are detected by means of a surrounding germanium strip detector. The impact position and the energy of the photons are measured with high precision and the scattering position along the beam axis is calculated. We study as an application of this technique the case of brain imaging but the results can be applied as well to situations where a lighter object, with localized variations of density, is embedded in a denser container. We report here the attainable sensitivity in the detection of density variations as a function of the beam energy, the depth inside the object and size and density of the inclusions. Using a 600 keV gamma beam, for an inclusion with a density increase of 30% with respect to the so...
Directory of Open Access Journals (Sweden)
M.Valiskó
2005-01-01
Full Text Available A systematic Monte Carlo (MC simulation and perturbation theoretical (PT study is reported for the dielectric constant of the polarizable dipolar hard sphere (PDHS fluid. We take the polarizability of the molecules into account in two different ways. In a continuum approach we place the permanent dipole of the molecule into a sphere of dielectric constant ε∞ in the spirit of Onsager. The high frequency dielectric constant ε∞ is calculated from the Clausius-Mosotti relation, while the dielectric constant of the polarizable fluid is obtained from the Kirkwood-Fröhlich equation. In the molecular approach, the polarizability is built into the model on the molecular level, which makes the interactions non-pairwise additive. Here we use Wertheim's renormalized PT method to calculate the induced dipole moment, while the dielectric constant is calculated from our recently introduced formula. We also apply a series expansion for the dielectric constant both in the continuum and the molecular approach. These series expansions ensure a better agreement with simulation results. The agreement between our MC data and the PT results in the molecular approach is excellent for low to moderate dipole moments and polarizabilities. At stronger dipolar interactions ergodicity problems and anizotropic behaviour appear where simulation results become uncertain and the theoretical approach becomes invalid.
Burns, Gregory Scott
Monte Carlo simulation methods were used to investigate the absorbed dose distribution around several preliminary source configurations and the 3M Company models 6701, 6702, and 6711 I-125 seeds in water. Simulations for the preliminary sources, all of which were structurally simpler than the seeds, were conducted to demonstrate correct behavior of the computer software. The relative dose distributions of the three seed models were found to be anisotropic, and distinct. Observed differences in the relative dose distributions of the three models are attributable to differences in seed design and photon emission spectrum. Variations in end weld thicknesses and radioactivity distributions within the seeds were found to have substantial influence on the relative dose distributions. Dosimetry estimates along the longitudinal axis of the seeds are particularly uncertain due to such variations. Finally, perturbations of the single seed dose distribution created by neighboring seeds within the implant were determined. Such perturbations are strongly dependent on the seed model used and on the separation between seeds. Simple superposition of single seed dose distributions in multiple seed implants causes overestimation of dose within seed planes. Errors may be quite large for single plane implants with small seed separations. The results of this study provide a means to reduce errors in iodine seed implant dosimetry through the use of seed design-specific two-dimensional dosimetry data, and through improved understanding of the causes of uncertainties in iodine seed relative dose distributions.
Energy Technology Data Exchange (ETDEWEB)
Oh, Kye Min [KHNP Central Research Institute, Daejeon (Korea, Republic of); Han, Sang Hoon; Park, Jin Hee; Lim, Ho Gon; Yang, Joon Yang [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Heo, Gyun Young [Kyung Hee University, Yongin (Korea, Republic of)
2017-06-15
In Korea, many nuclear power plants operate at a single site based on geographical characteristics, but the population density near the sites is higher than that in other countries. Thus, multiunit accidents are a more important consideration than in other countries and should be addressed appropriately. Currently, there are many issues related to a multiunit probabilistic safety assessment (PSA). One of them is the quantification of a multiunit PSA model. A traditional PSA uses a Boolean manipulation of the fault tree in terms of the minimal cut set. However, such methods have some limitations when rare event approximations cannot be used effectively or a very small truncation limit should be applied to identify accident sequence combinations for a multiunit site. In particular, it is well known that seismic risk in terms of core damage frequency can be overestimated because there are many events that have a high failure probability. In this study, we propose a quantification method based on a Monte Carlo approach for a multiunit PSA model. This method can consider all possible accident sequence combinations in a multiunit site and calculate a more exact value for events that have a high failure probability. An example model for six identical units at a site was also developed and quantified to confirm the applicability of the proposed method.
Quantum Monte Carlo studies of relativistic effects in 3H and 4He
Arriaga, A.
2000-03-01
Relativistic effects in 3H and 4He have been studied in the context of Relativistic Hamiltonian Dynamics, using Variational Monte Carlo Methods. Relativistic invariance is achieved through Poincaré group algebra, which introduces a boost interaction term defining the first relativistic effect considered. The second consists in the nonlocalities associated with the relativistic kinetic energy operator and with the relativistic one-pion exchange potential (OPEP). These nonlocalities tend to cancel, being the total effect on the binding energy attractive and very small, of the order of 1%. The dominant relativistic effect is due to the boost interaction, whose contribution is repulsive and of the order of 5%. The repulsive term of the nonrelativistic 3-body interaction has to be reduced by 37% so that the optimal triton binding energy is recovered, meaning that around 1/3 of this phenomenological term accounts for relativisitic effects. The changes induced on the wave functions of nuclei by these relativistic effetcs are very small and short ranged. Although the nonlocalities of OPEP, resulting in a reduction of 15%, are cancelled by other relativistic contributions, they may have significant effects on pion exchange currents in nuclei.
Monte Carlo Study of the Diffusion of CO Molecules inside Anthraquinone Hexagons on Cu(111)
Kim, Kwangmoo; Einstein, T. L.; Wyrick, Jon; Bartels, Ludwig
2010-03-01
Using Monte Carlo calculations of the two-di-men-sion-al (2D) lattice gas model, we study the diffusion of CO molecules inside anthraquinone (AQ) hexagons on a Cu(111) plane. We use experimentally-derived CO-CO interactionsfootnotetextK.L. Wong, , L. Bartels, J. Chem.Phys.123, 201102 (2005) and the analytic expression for the long-range surface-state- mediated interactionsfootnotetextK. Berland, TLE, and P. Hyldgaard, Phys.Rev. B 80, 155431 (2009) to describe the CO-AQ interactions. We assume that the CO-CO interactions are not affected by the presence of AQ's and that the CO-AQ interactions can be controlled by varying the intra-surface-state (ISS) reflectance r and the ISS phase shift δ of the indirect-electronic adsorbate-pair interactions. Comparing our results with experimental observations, we find that not only pair but also surface-state-mediated trio interactionsfootnotetextP. Hyldgaard and T.L. Einstein, EPL 59, 265 (2002) are needed to understand the data.
Image quality and dose assessment in digital breast tomosynthesis: A Monte Carlo study
Baptista, M.; Di Maria, S.; Oliveira, N.; Matela, N.; Janeiro, L.; Almeida, P.; Vaz, P.
2014-11-01
Mammography is considered a standard technique for the early detection of breast cancer. However, its sensitivity is limited essentially due to the issue of the overlapping breast tissue. This limitation can be partially overcome, with a relatively new technique, called digital breast tomosynthesis (DBT). For this technique, optimization of acquisition parameters which maximize image quality, whilst complying with the ALARA principle, continues to be an area of considerable research. The aim of this work was to study the best quantum energies that optimize the image quality with the lowest achievable dose in DBT and compare these results with the digital mammography (DM) ones. Monte Carlo simulations were performed using the state-of-the-art computer program MCNPX 2.7.0 in order to generate several 2D cranio-caudal (CC) projections obtained during an acquisition of a standard DBT examination. Moreover, glandular absorbed doses and photon flux calculations, for each projection image, were performed. A homogeneous breast computational phantom with 50%/50% glandular/adipose tissue composition was used and two compressed breast thicknesses were evaluated: 4 cm and 8 cm. The simulated projection images were afterwards reconstructed with an algebraic reconstruction tool and the signal difference to noise ratio (SDNR) was calculated in order to evaluate the image quality in DBT and DM. Finally, a thorough comparison between the results obtained in terms of SDNR and dose assessment in DBT and DM was performed.
Hysteresis loop behaviors of ferroelectric thin films: A Monte Carlo simulation study
M. Bedoya-Hincapié, C.; H. Ortiz-Álvarez, H.; Restrepo-Parra, E.; J. Olaya-Flórez, J.; E. Alfonso, J.
2015-11-01
The ferroelectric response of bismuth titanate Bi4Ti3O12 (BIT) thin film is studied through a Monte Carlo simulation of hysteresis loops. The ferroelectric system is described by using a Diffour Hamiltonian with three terms: the electric field applied in the z direction, the nearest dipole-dipole interaction in the transversal (x-y) direction, and the nearest dipole-dipole interaction in the direction perpendicular to the thin film (the z axis). In the sample construction, we take into consideration the dipole orientations of the monoclinic and orthorhombic structures that can appear in BIT at low temperature in the ferroelectric state. The effects of temperature, stress, and the concentration of pinned dipole defects are assessed by using the hysteresis loops. The results indicate the changes in the hysteresis area with temperature and stress, and the asymmetric hysteresis loops exhibit evidence of the imprint failure mechanism with the emergence of pinned dipolar defects. The simulated shift in the hysteresis loops conforms to the experimental ferroelectric response. Project sponsored by the research departments of the Universidad Nacional de Colombia DIMA and DIB under Project 201010018227-“Crecimiento y caracterización eléctrica y estructural de películas delgadas de BixTiyOz producidas mediante Magnetrón Sputtering” and Project 12920-“Desarrollo teóricoexperimental de nanoestructuras basadas en Bismuto y materiales similares” and “Bisnano Project.”
Monte Carlo study on the properties of gluon and quark jets
Kun Shi Zhang; Mei Ling Yu; Lian Shou Liu
2002-01-01
The 3-jet events produced in e/sup +/e/sup -/ collisions at 91.2 GeV have been studied using Monte Carlo method. After applying two angular cuts the three angles between the jets are used to identify the individual jet in 3-jet events. The energy distributions of the three jets, the mean particle multiplicities, mean transverse momenta of the three jets in equal energy bins and their distributions have been analyzed. Comparing with the corresponding results from the quark jets in 2-jet events, a simple method to select gluon and quark jets from 3-jet events is obtained. The properties of the gluon and quark jets being selected using the introduced method are in qualitative agreement with the expectations of perturbative QCD. The ratio of the mean multiplicity between quark and gluon jets, /sub gluon///sub quark/, has been calculated. The results, again, agree with the experimental results from SLD, OPAL, ALEPH, and DELPHI Collaborations, indicating that the method proposed to select gluon and quark jets from ...
Monte Carlo study on the properties of gluon and quark jets
Zhang Kun Shi; Yu Mei Ling; LianShouLiu
2002-01-01
The 3-jet events produced in e sup + e sup - collisions at 91.2 GeV have been studied using Monte Carlo method. After applying two angular cuts the three angles between the jets are used to identify the individual jet in 3-jet events. The energy distributions of the three jets, the mean particle multiplicities, mean transverse momenta of the three jets in equal energy bins and their distributions have been analyzed. Comparing with the corresponding results from the quark jets in 2-jet events, a simple method to select gluon and quark jets from 3-jet events is obtained. The properties of the gluon and quark jets being selected using the introduced method are in qualitative agreement with the expectations of perturbative QCD. The ratio of the mean multiplicity between quark and gluon jets, sub g sub l sub u sub o sub n / sub q sub u sub q sub r sub k , has been calculated. The results, again, agree with the experimental results from SLD, OPAL, ALEPH and DELPHI Collaborations, indicating that the method propose...
A gamma-ray Monte Carlo study of the clumpy debris of SN1987a
Burrows, A; Burrows, Adam; Van Riper, Ken
1995-01-01
We have performed Monte Carlo calculations of gamma-ray transport in models of the clumpy debris cloud of the LMC supernova, SN1987A, to study the influence of composition mixing and heterogeneity on its emergent gamma-ray and X-ray fluxes. In particular, we have focused on the problematic Ginga band (16 -- 28 keV) flux at day 600, whose measured value was an order of magnitude higher than predicted by previous theory. We find that the hydrogen of the envelope could not have been intimately mixed with the heavy elements of the core and that the hydrogen/helium volume filling factor interior to 4000 km/s must have been large (\\ge 40\\%). A physical separation of the scattering region and the regions occupied by the high-Z elements is required. The 600-day models that best fit both the line data at 847 keV and 1238 keV and the measured Ginga band fluxes suggest that as much as 50\\% of the explosively produced ^{56}Ni stayed interior to 1000 km s^{-1} and 2 M_\\odot. The ^{56}Ni may have been more centrally-concen...
The two-phase issue in the O(n) non-linear $\\sigma$-model: A Monte Carlo study
Alles, B.; Buonanno, A.; Cella, G.
1996-01-01
We have performed a high statistics Monte Carlo simulation to investigate whether the two-dimensional O(n) non-linear sigma models are asymptotically free or they show a Kosterlitz- Thouless-like phase transition. We have calculated the mass gap and the magnetic susceptibility in the O(8) model with standard action and the O(3) model with Symanzik action. Our results for O(8) support the asymptotic freedom scenario.
Prasad, Manish; Conforti, Patrick F; Garrison, Barbara J
2007-08-28
The coarse grained chemical reaction model is enhanced to build a molecular dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based reaction scheme. The MC scheme utilizes predetermined reaction chemistry, energetics, and rate kinetics of materials to incorporate chemical reactions occurring in a substrate into the MD simulation. The kinetics information is utilized to set the probabilities for the types of reactions to perform based on radical survival times and reaction rates. Implementing a reaction involves changing the reactants species types which alters their interaction potentials and thus produces the required energy change. We discuss the application of this method to study the initiation of ultraviolet laser ablation in poly(methyl methacrylate). The use of this scheme enables the modeling of all possible photoexcitation pathways in the polymer. It also permits a direct study of the role of thermal, mechanical, and chemical processes that can set off ablation. We demonstrate that the role of laser induced heating, thermomechanical stresses, pressure wave formation and relaxation, and thermochemical decomposition of the polymer substrate can be investigated directly by suitably choosing the potential energy and chemical reaction energy landscape. The results highlight the usefulness of such a modeling approach by showing that various processes in polymer ablation are intricately linked leading to the transformation of the substrate and its ejection. The method, in principle, can be utilized to study systems where chemical reactions are expected to play a dominant role or interact strongly with other physical processes.
Path integral Monte Carlo study of 4He clusters doped with alkali and alkali-earth ions.
Galli, D E; Ceperley, D M; Reatto, L
2011-06-30
Path integral Monte Carlo calculations of (4)He nanodroplets doped with alkali (Na(+), K(+) and Cs(+)) and alkali-earth (Be(+) and Mg(+)) ions are presented. We study the system at T = 1 K and between 14 and 128 (4)He atoms. For all studied systems, we find that the ion is well localized at the center of the droplet with the formation of a "snowball" of well-defined shells of localized (4)He atoms forming solid-like order in at least the first surrounding shell. The number of surrounding helium shells (two or three) and the number of atoms per shell and the degree of localization of the helium atoms are sensitive to the type of ion. The number of (4)He atoms in the first shell varies from 12 for Na(+) to 18 for Mg(+) and depends weakly on the size of the droplet. The study of the density profile and of the angular correlations shows that the local solid-like order is more pronounced for the alkali ions with Na(+) giving a very stable icosahedral order extending up to three shells.
Xu, Wenhao; Yang, Jichu; Hu, Yinyu
2009-04-01
Configurational-bias Monte Carlo simulations in the isobaric-isothermal ensemble using the TraPPE-UA force field were performed to study the microscopic structures and molecular interactions of mixtures containing supercritical carbon dioxide (scCO(2)) and ethanol (EtOH). The binary vapor-liquid coexisting curves were calculated at 298.17, 333.2, and 353.2 K and are in excellent agreement with experimental results. For the first time, three important interactions, i.e., EtOH-EtOH hydrogen bonding, EtOH-CO(2) hydrogen bonding, and EtOH-CO(2) electron donor-acceptor (EDA) bonding, in the mixtures were fully analyzed and compared. The EtOH mole fraction, temperature, and pressure effect on the three interactions was investigated and then explained by the competition of interactions between EtOH and CO(2) molecules. Analysis of the microscopic structures indicates a strong preference for the formation of EtOH-CO(2) hydrogen-bonded tetramers and pentamers at higher EtOH compositions. The distribution of aggregation sizes and types shows that a very large EtOH-EtOH hydrogen-bonded network exists in the mixtures, while only linear EtOH-CO(2) hydrogen-bonded and EDA-bonded dimers and trimers are present. Further analysis shows that EtOH-CO(2) EDA complex is more stable than the hydrogen-bonded one.
Institute of Scientific and Technical Information of China (English)
LIU; Jianfeng; ZHANG; Yuan; ZHANG; Qin; WANG; Lixian; ZHANG; Jigang
2006-01-01
It is a challenging issue to map Quantitative Trait Loci (QTL) underlying complex discrete traits, which usually show discontinuous distribution and less information, using conventional statistical methods. Bayesian-Markov chain Monte Carlo (Bayesian-MCMC) approach is the key procedure in mapping QTL for complex binary traits, which provides a complete posterior distribution for QTL parameters using all prior information. As a consequence, Bayesian estimates of all interested variables can be obtained straightforwardly basing on their posterior samples simulated by the MCMC algorithm. In our study, utilities of Bayesian-MCMC are demonstrated using simulated several animal outbred full-sib families with different family structures for a complex binary trait underlied by both a QTL and polygene. Under the Identity-by-Descent-Based variance component random model, three samplers basing on MCMC, including Gibbs sampling, Metropolis algorithm and reversible jump MCMC, were implemented to generate the joint posterior distribution of all unknowns so that the QTL parameters were obtained by Bayesian statistical inferring. The results showed that Bayesian-MCMC approach could work well and robust under different family structures and QTL effects. As family size increases and the number of family decreases, the accuracy of the parameter estimates will be improved. When the true QTL has a small effect, using outbred population experiment design with large family size is the optimal mapping strategy.
Meric, N; Bor, D
1999-01-01
Scatter fractions have been determined experimentally for lucite, polyethylene, polypropylene, aluminium and copper of varying thicknesses using a polyenergetic broad X-ray beam of 67 kVp. Simulation of the experiment has been carried out by the Monte Carlo technique under the same input conditions. Comparison of the measured and predicted data with each other and with the previously reported values has been given. The Monte Carlo calculations have also been carried out for water, bakelite and bone to examine the dependence of scatter fraction on the density of the scatterer.
Chain conformations of ring polymers under theta conditions studied by Monte Carlo simulation.
Suzuki, Jiro; Takano, Atsushi; Matsushita, Yushu
2013-11-14
We studied equilibrium conformations of trivial-, 31-knot, and 51-knot ring polymers with finite chain length at their θ-conditions using a Monte Carlo simulation. The polymer chains treated in this study were composed of beads and bonds on a face-centered-cubic lattice respecting the excluded volume. The Flory's critical exponent ν in Rg ~ N(ν) relationship was obtained from the dependence of the radius of gyration, Rg, on the segment number of polymers, N. In this study, the temperatures at which ν equal 1∕2 are defined as θ-temperatures of several ring molecules. The θ-temperatures for trivial-, 31-knot, and 51-knot ring polymers are lower than that for a linear polymer in N ≤ 4096, where their topologies are fixed by their excluded volumes. The radial distribution functions of the segments in each molecule are obtained at their θ-temperatures. The functions of linear- and trivial-ring polymers have been found to be expressed by those of Gaussian and closed-Gaussian chains, respectively. At the θ-conditions, the excluded volumes of chains and the topological-constraints of trivial-ring polymers can be apparently screened by the attractive force between segments, and the values for trivial ring polymers are larger than the half of those for linear polymers. In the finite N region the topological-constraints of 31- and 51-knot rings are stronger than that of trivial-ring, and trajectories of the knotted ring polymers cannot be described as a closed Gaussian even though they are under θ-conditions.
Formation and growth of oligomers: a Monte Carlo study of an amyloid tau fragment.
Directory of Open Access Journals (Sweden)
Da-Wei Li
2008-12-01
Full Text Available Small oligomers formed early in the process of amyloid fibril formation may be the major toxic species in Alzheimer's disease. We investigate the early stages of amyloid aggregation for the tau fragment AcPHF6 (Ac-VQIVYK-NH2 using an implicit solvent all-atom model and extensive Monte Carlo simulations of 12, 24, and 36 chains. A variety of small metastable aggregates form and dissolve until an aggregate of a critical size and conformation arises. However, the stable oligomers, which are beta-sheet-rich and feature many hydrophobic contacts, are not always growth-ready. The simulations indicate instead that these supercritical oligomers spend a lengthy period in equilibrium in which considerable reorganization takes place accompanied by exchange of chains with the solution. Growth competence of the stable oligomers correlates with the alignment of the strands in the beta-sheets. The larger aggregates seen in our simulations are all composed of two twisted beta-sheets, packed against each other with hydrophobic side chains at the sheet-sheet interface. These beta-sandwiches show similarities with the proposed steric zipper structure for PHF6 fibrils but have a mixed parallel/antiparallel beta-strand organization as opposed to the parallel organization found in experiments on fibrils. Interestingly, we find that the fraction of parallel beta-sheet structure increases with aggregate size. We speculate that the reorganization of the beta-sheets into parallel ones is an important rate-limiting step in the formation of PHF6 fibrils.
Monte Carlo study of neutron-ambient dose equivalent to patient in treatment room.
Mohammadi, A; Afarideh, H; Abbasi Davani, F; Ghergherehchi, M; Arbabi, A
2016-12-01
This paper presents an analytical method for the calculation of the neutron ambient dose equivalent H* (10) regarding patients, whereby the different concrete types that are used in the surrounding walls of the treatment room are considered. This work has been performed according to a detailed simulation of the Varian 2300C/D linear accelerator head that is operated at 18MV, and silver activation counter as a neutron detector, for which the Monte Carlo MCNPX 2.6 code is used, with and without the treatment room walls. The results show that, when compared to the neutrons that leak from the LINAC, both the scattered and thermal neutrons are the major factors that comprise the out-of field neutron dose. The scattering factors for the limonite-steel, magnetite-steel, and ordinary concretes have been calculated as 0.91±0.09, 1.08±0.10, and 0.371±0.01, respectively, while the corresponding thermal factors are 34.22±3.84, 23.44±1.62, and 52.28±1.99, respectively (both the scattering and thermal factors are for the isocenter region); moreover, the treatment room is composed of magnetite-steel and limonite-steel concretes, so the neutron doses to the patient are 1.79 times and 1.62 times greater than that from an ordinary concrete composition. The results also confirm that the scattering and thermal factors do not depend on the details of the chosen linear accelerator head model. It is anticipated that the results of the present work will be of great interest to the manufacturers of medical linear accelerators.
Directory of Open Access Journals (Sweden)
Mondal Nagendra
2009-01-01
Full Text Available This study presents Monte Carlo Simulation (MCS results of detection efficiencies, spatial resolutions and resolving powers of a time-of-flight (TOF PET detector systems. Cerium activated Lutetium Oxyorthosilicate (Lu 2 SiO 5 : Ce in short LSO, Barium Fluoride (BaF 2 and BriLanCe 380 (Cerium doped Lanthanum tri-Bromide, in short LaBr 3 scintillation crystals are studied in view of their good time and energy resolutions and shorter decay times. The results of MCS based on GEANT show that spatial resolution, detection efficiency and resolving power of LSO are better than those of BaF 2 and LaBr 3 , although it possesses inferior time and energy resolutions. Instead of the conventional position reconstruction method, newly established image reconstruction (talked about in the previous work method is applied to produce high-tech images. Validation is a momentous step to ensure that this imaging method fulfills all purposes of motivation discussed by reconstructing images of two tumors in a brain phantom.
Monte Carlo study of the operation of GaN planar nanodiodes as sub-THz emitters in resonant circuits
Vasallo, B. G.; Millithaler, J. F.; Íñiguez-de-la-Torre, I.; González, T.; Ducournau, G.; Gaquière, C.; Mateos, J.
2014-11-01
A study of the high-frequency performance of GaN-based asymmetric self-switching diodes (SSDs) designed for a room-temperature sub-THz Gunn emission, and connected to a resonant RLC parallel circuit, is reported. With the aim of facilitating the achievement and control of Gunn oscillations, which can potentially allow the emission of THz radiation by GaN SSDs, a time-domain Monte Carlo (MC) theoretical study is provided. The simulator has been validated by comparison with the I-V curves of similar fabricated structures, including the possibility of heating effects. A V-shaped SSD has been found to be more efficient than the square one in terms of the DC to AC conversion efficiency η. Indeed, according to our MC results, a value of η of at least 0.35% @ 270 GHz can be achieved for the V-shaped SSD at room temperature by using an adequate resonant circuit. This value can be increased up to 0.80%, even when considering the heating effects, with appropriate RLC elements. Furthermore, simulations show that when several diodes are fabricated in parallel in order to enhance the emitted power, there is no synchronization between the oscillations of all the SSDs; however, the phase-shift effects can be solved using a synchronized current injection by the attachment of a resonant circuit.
Mondal, Nagendra Nath
2009-10-01
This study presents Monte Carlo Simulation (MCS) results of detection efficiencies, spatial resolutions and resolving powers of a time-of-flight (TOF) PET detector systems. Cerium activated Lutetium Oxyorthosilicate (Lu(2)SiO(5): Ce in short LSO), Barium Fluoride (BaF(2)) and BriLanCe 380 (Cerium doped Lanthanum tri-Bromide, in short LaBr(3)) scintillation crystals are studied in view of their good time and energy resolutions and shorter decay times. The results of MCS based on GEANT show that spatial resolution, detection efficiency and resolving power of LSO are better than those of BaF(2) and LaBr(3), although it possesses inferior time and energy resolutions. Instead of the conventional position reconstruction method, newly established image reconstruction (talked about in the previous work) method is applied to produce high-tech images. Validation is a momentous step to ensure that this imaging method fulfills all purposes of motivation discussed by reconstructing images of two tumors in a brain phantom.
Hu, Wen-Jun; Gong, Shou-Shu; Sheng, D. N.
2016-08-01
By using Gutzwiller projected fermionic wave functions and variational Monte Carlo technique, we study the spin-1 /2 Heisenberg model with the first-neighbor (J1), second-neighbor (J2), and additional scalar chiral interaction JχSi.(Sj×Sk) on the triangular lattice. In the nonmagnetic phase of the J1-J2 triangular model with 0.08 ≲J2/J1≲0.16 , recent density-matrix renormalization group (DMRG) studies [Zhu and White, Phys. Rev. B 92, 041105(R) (2015), 10.1103/PhysRevB.92.041105 and Hu, Gong, Zhu, and Sheng, Phys. Rev. B 92, 140403(R) (2015), 10.1103/PhysRevB.92.140403] find a possible gapped spin liquid with the signal of a competition between a chiral and a Z2 spin liquid. Motivated by the DMRG results, we consider the chiral interaction JχSi.(Sj×Sk) as a perturbation for this nonmagnetic phase. We find that with growing Jχ, the gapless U(1) Dirac spin liquid, which has the best variational energy for Jχ=0 , exhibits the energy instability towards a gapped spin liquid with nontrivial magnetic fluxes and nonzero chiral order. We calculate topological Chern number and ground-state degeneracy, both of which identify this flux state as the chiral spin liquid with fractionalized Chern number C =1 /2 and twofold topological degeneracy. Our results indicate a positive direction to stabilize a chiral spin liquid near the nonmagnetic phase of the J1-J2 triangular model.
Diffusion and exchange of adsorbed polymers studied by Monte Carlo simulations
Klein Wolterink, J.; Barkema, G.T.; Cohen Stuart, M.A.
2005-01-01
Monte Carlo simulations are performed of adsorbed polymers with various polymer lengths N and adsorption energies ¿s. Exchange times and the rates of lateral diffusion (along the surface) are investigated as a function of N and ¿s. Lateral diffusion is found to be a combination of reptation (diffusi
Using Monte Carlo Software to Teach Abstract Statistical Concepts: A Case Study
Raffle, Holly; Brooks, Gordon P.
2005-01-01
Violations of assumptions, inflated Type I error rates, and robustness are important concepts for students to learn in an introductory statistics course. However, these abstract ideas can be difficult for students to understand. Monte Carlo simulation methods can provide a concrete way for students to learn abstract statistical concepts. This…
Dumenci, Levent; Windle, Michael
2001-01-01
Used Monte Carlo methods to evaluate the adequacy of cluster analysis to recover group membership based on simulated latent growth curve (LCG) models. Cluster analysis failed to recover growth subtypes adequately when the difference between growth curves was shape only. Discusses circumstances under which it was more successful. (SLD)
A Monte Carlo Study of Eight Confidence Interval Methods for Coefficient Alpha
Romano, Jeanine L.; Kromrey, Jeffrey D.; Hibbard, Susan T.
2010-01-01
The purpose of this research is to examine eight of the different methods for computing confidence intervals around alpha that have been proposed to determine which of these, if any, is the most accurate and precise. Monte Carlo methods were used to simulate samples under known and controlled population conditions. In general, the differences in…
Minibeam radiation therapy for the management of osteosarcomas: A Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Martínez-Rovira, I.; Prezado, Y., E-mail: prezado@gmail.com [Laboratoire d’Imagerie et Modélisation en Neurobiologie et Cancérologie (IMNC), Centre National de la Recherche Scientifique (CNRS), Campus universitaire, Bât. 440, 1er étage, 15 rue Georges Clemenceau, 91406 Orsay cedex (France)
2014-06-15
Purpose: Minibeam radiation therapy (MBRT) exploits the well-established tissue-sparing effect provided by the combination of submillimetric field sizes and a spatial fractionation of the dose. The aim of this work is to evaluate the feasibility and potential therapeutic gain of MBRT, in comparison with conventional radiotherapy, for osteosarcoma treatments. Methods: Monte Carlo simulations (PENELOPE/PENEASY code) were used as a method to study the dose distributions resulting from MBRT irradiations of a rat femur and a realistic human femur phantoms. As a figure of merit, peak and valley doses and peak-to-valley dose ratios (PVDR) were assessed. Conversion of absorbed dose to normalized total dose (NTD) was performed in the human case. Several field sizes and irradiation geometries were evaluated. Results: It is feasible to deliver a uniform dose distribution in the target while the healthy tissue benefits from a spatial fractionation of the dose. Very high PVDR values (⩾20) were achieved in the entrance beam path in the rat case. PVDR values ranged from 2 to 9 in the human phantom. NTD{sub 2.0} of 87 Gy might be reached in the tumor in the human femur while the healthy tissues might receive valley NTD{sub 2.0} lower than 20 Gy. The doses in the tumor and healthy tissues might be significantly higher and lower than the ones commonly delivered used in conventional radiotherapy. Conclusions: The obtained dose distributions indicate that a gain in normal tissue sparing might be expected. This would allow the use of higher (and potentially curative) doses in the tumor. Biological experiments are warranted.
Analytic and Monte Carlo studies of jets with heavy mesons and quarkonia
Energy Technology Data Exchange (ETDEWEB)
Bain, Reggie [Department of Physics, Duke University,Science Dr., Durham, NC 27708 (United States); Dai, Lin [Pittsburgh Particle Physics Astrophysics and Cosmology Center (PITT PACC),Department of Physics and Astronomy, University of Pittsburgh,3941 O’Hara St., Pittsburgh, PA 15260 (United States); Hornig, Andrew [Theoretical Division T-2, Los Alamos National Laboratory,Los Alamos, NM 87545 (United States); Leibovich, Adam K. [Pittsburgh Particle Physics Astrophysics and Cosmology Center (PITT PACC),Department of Physics and Astronomy, University of Pittsburgh,3941 O’Hara St., Pittsburgh, PA 15260 (United States); Makris, Yiannis; Mehen, Thomas [Department of Physics, Duke University,Science Dr., Durham, NC 27708 (United States)
2016-06-21
We study jets with identified hadrons in which a family of jet-shape variables called angularities are measured, extending the concept of fragmenting jet functions (FJFs) to these observables. FJFs determine the fraction of energy, z, carried by an identified hadron in a jet with angularity, τ{sub a}. The FJFs are convolutions of fragmentation functions (FFs), evolved to the jet energy scale, with perturbatively calculable matching coefficients. Renormalization group equations are used to provide resummed calculations with next-to-leading logarithm prime (NLL’) accuracy. We apply this formalism to two-jet events in e{sup +}e{sup −} collisions with B mesons in the jets, and three-jet events in which a J/ψ is produced in the gluon jet. In the case of B mesons, we use a phenomenological FF extracted from e{sup +}e{sup −} collisions at the Z{sup 0} pole evaluated at the scale μ=m{sub b}. For events with J/ψ, the FF can be evaluated in terms of Non-Relativistic QCD (NRQCD) matrix elements at the scale μ=2m{sub c}. The z and τ{sub a} distributions from our NLL’ calculations are compared with predictions from monte carlo event generators. While we find consistency between the predictions for B mesons and the J/ψ distributions in τ{sub a}, we find the z distributions for J/ψ differ significantly. We describe an attempt to merge PYTHIA showers with NRQCD FFs that gives good agreement with NLL’ calculations of the z distributions.
A Monte Carlo study on dose distribution evaluation of Flexisource 192Ir brachytherapy source
Alizadeh, Majid; Ghorbani, Mahdi; Haghparast, Abbas; Zare, Naser; Ahmadi Moghaddas, Toktam
2015-01-01
Aim The aim of this study is to evaluate the dose distribution of the Flexisource 192Ir source. Background Dosimetric evaluation of brachytherapy sources is recommended by task group number 43 (TG. 43) of American Association of Physicists in Medicine (AAPM). Materials and methods MCNPX code was used to simulate Flexisource 192Ir source. Dose rate constant and radial dose function were obtained for water and soft tissue phantoms and compared with previous data on this source. Furthermore, dose rate along the transverse axis was obtained by simulation of the Flexisource and a point source and the obtained data were compared with those from Flexiplan treatment planning system (TPS). Results The values of dose rate constant obtained for water and soft tissue phantoms were equal to 1.108 and 1.106, respectively. The values of the radial dose function are listed in the form of tabulated data. The values of dose rate (cGy/s) obtained are shown in the form of tabulated data and figures. The maximum difference between TPS and Monte Carlo (MC) dose rate values was 11% in a water phantom at 6.0 cm from the source. Conclusion Based on dosimetric parameter comparisons with values previously published, the accuracy of our simulation of Flexisource 192Ir was verified. The results of dose rate constant and radial dose function in water and soft tissue phantoms were the same for Flexisource and point sources. For Flexisource 192Ir source, the results of TPS calculations in a water phantom were in agreement with the simulations within the calculation uncertainties. Furthermore, the results from the TPS calculation for Flexisource and MC calculation for a point source were practically equal within the calculation uncertainties. PMID:25949224
Energy Technology Data Exchange (ETDEWEB)
Merouani, A.; El Khayati, N. [Nuclear Physics Laboratory, Faculty of Science, Mohammed V University, Rabat (Morocco); EL Ghayour, A.; Elalamy, H.; Zoubir, B. [Cyclopharma, Commune ouled saleh, Bouskoura, Casablanca (Morocco)
2015-07-01
In this work, a Monte Carlo simulation was performed to investigate the neutron generation in different materials of entrance foil to a target assembly for [{sup 18}F] FDG production. However, the aim is to study a materials that has, more or less, similar mechanical properties as the Havar{sup R} foil with less generation of secondary particles and without affecting, the yield of FDG production. (authors)
Sanae, Zriouel
2016-01-01
Attracted by the importance of new materials in nanotechnology area, this thesis develops this research field while deepening results. We started by introducing the more sophisticated simulation and calculation methods, such as the Monte Carlo method, the mean field theory, the effectif field theory and the transfer matrix. Subsequently, we studied the magnetic and hysteretic properties of the materials. Then we have detailed some of our contributions related to the materials based on graphen...
Kahraman, A.; Kaya, S.; Jaksic, A.; Yilmaz, E.
2015-05-01
Radiation-sensing Field Effect Transistors (RadFETs or MOSFET dosimeters) with SiO2 gate dielectric have found applications in space, radiotherapy clinics, and high-energy physics laboratories. More sensitive RadFETs, which require modifications in device design, including gate dielectric, are being considered for personal dosimetry applications. This paper presents results of a detailed study of the RadFET energy response simulated with PENELOPE Monte Carlo code. Alternative materials to SiO2 were investigated to develop high-efficiency new radiation sensors. Namely, in addition to SiO2, Al2O3 and HfO2 were simulated as gate material and deposited energy amounts in these layers were determined for photon irradiation with energies between 20 keV and 5 MeV. The simulations were performed for capped and uncapped configurations of devices irradiated by point and extended sources, the surface area of which is the same with that of the RadFETs. Energy distributions of transmitted and backscattered photons were estimated using impact detectors to provide information about particle fluxes within the geometrical structures. The absorbed energy values in the RadFETs material zones were recorded. For photons with low and medium energies, the physical processes that affect the absorbed energy values in different gate materials are discussed on the basis of modelling results. The results show that HfO2 is the most promising of the simulated gate materials.
A Study of Neutronics Effects of the Spacer Grids in a Typical PWR via Monte Carlo Calculation
Energy Technology Data Exchange (ETDEWEB)
Bach, Tran Xuan; Cho, Nam Zin [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of)
2014-10-15
Neutronics analysis, the spacer grids which support fuel rods are not explicitly described, but they are homogenized with coolant. However, the effects of neglecting or simplifying the spacer grids are not reported in the literature to the best of our knowledge. In this paper, to investigate the effects of spacer grids in neutronics analysis, a detailed description of spacer grids is added to the KAIST benchmark problem 1B. Then, the effective multiplication factor, spatial distributions of neutron flux, and its energy spectrum are obtained for the two cases (with and without spacer grids). Numerical results show that the effects of spacer grids are not negligible. In this paper, to investigate the effect of spacer grids, the spacer grid geometry is described in detail in the Monte Carlo calculation. In the numerical test, the two cases are compared in the context of a modified KAIST benchmark problem 1B. Case 1 does not have spacer grids, while the space is filled by coolant instead. Case 2 includes the spacer grids. The difference in neutron flux spectra is also observed. Thus, the effect of the spacer grids should be considered in the whole-core reactor analysis. In practice, the spacer grids are homogenized into coolant to consider its effect. As a further study, therefore, it would be worthwhile to investigate the differences between the homogenization and the explicit description of the spacer grids.
de Carvalho, Sidney Jurado; Fenley, Márcia O; da Silva, Fernando Luís Barroso
2008-12-25
Electrostatic interactions are one of the key driving forces for protein-ligands complexation. Different levels for the theoretical modeling of such processes are available on the literature. Most of the studies on the Molecular Biology field are performed within numerical solutions of the Poisson-Boltzmann Equation and the dielectric continuum models framework. In such dielectric continuum models, there are two pivotal questions: (a) how the protein dielectric medium should be modeled, and (b) what protocol should be used when solving this effective Hamiltonian. By means of Monte Carlo (MC) and Poisson-Boltzmann (PB) calculations, we define the applicability of the PB approach with linear and nonlinear responses for macromolecular electrostatic interactions in electrolyte solution, revealing some physical mechanisms and limitations behind it especially due the raise of both macromolecular charge and concentration out of the strong coupling regime. A discrepancy between PB and MC for binding constant shifts is shown and explained in terms of the manner PB approximates the excess chemical potentials of the ligand, and not as a consequence of the nonlinear thermal treatment and/or explicit ion-ion interactions as it could be argued. Our findings also show that the nonlinear PB predictions with a low dielectric response well reproduce the pK shifts calculations carried out with an uniform dielectric model. This confirms and completes previous results obtained by both MC and linear PB calculations.
Asadi, S; Vahidian, M; Marghchouei, M; Masoudi, S Farhad
2015-01-01
The aim of the present Monte Carlo study is to evaluate the variation of energy deposition in healthy tissues in the human eye which is irradiated by brachytherapy sources in comparison with the resultant dose increase in the gold nanoparticle(GNP)-loaded choroidal melanoma. The effects of these nanoparticles on normal tissues are compared between 103Pd and 125I as two ophthalmic brachytherapy sources. Dose distribution in the tumor and healthy tissues have been taken into account for both mentioned brachytherapy sources. Also, in a certain point of the eye, the ratio of the absorbed dose by the normal tissue in the presence of GNPs to the absorbed dose by the same point in the absence of GNPs has been calculated. In addition, differences observed in the comparison of simple water phantom and actual simulated human eye in presence of GNPs are also a matter of interest that have been considered in the present work. The results show that the calculated dose enhancement factor in the tumor for 125I is higher tha...
Assaf-Balut, Carla; Familiar, Cristina; García de la Torre, Nuria; Rubio, Miguel A; Bordiú, Elena; del Valle, Laura; Lara, Miriam; Ruiz, Teresa; Ortolá, Ana; Crespo, Irene; Duran, Alejandra; Herraiz, Miguel A; Izquierdo, Nuria; Perez, Noelia; Torrejon, Maria J; Runkle, Isabelle; Montañez, Carmen; Calle-Pascual, Alfonso L
2016-01-01
Background Obesity and gestational diabetes mellitus (GDM) increase the morbidity of the mother and newborn, which could increase further should they coexist. We aimed to determine the risk of adverse pregnancy and neonatal outcomes associated with excess weight (EW), and within this group identify potential differences between those with and without GDM. Methods We carried out a post-hoc analysis of the St. Carlos Gestational Study which included 3312 pregnant women, arranged in 3 groups: normal-weight women (NWw) (2398/72.4%), overweight women (OWw) (649/19.6%) and obese women (OBw) (265/8%). OWw and OBw were grouped as EW women (EWw). We analyzed variables related to adverse pregnancy and neonatal outcomes. Results The relative risk (95% CI) for GDM was 1.82 (1.47 to 2.25; p90th centile, newborns admitted to neonatal intensive care unit (NICU), instrumental delivery and cesarean delivery (all p<0.005). Multivariate analysis, adjusted for parity and ethnicity, showed that EW increased the risk of prematurity, admission to NICU, cesarean and instrumental delivery, especially in EWw without GDM. NWw with GDM had a significantly lower risk of admission to NICU and cesarean delivery, compared with NWw without GDM. Conclusions EW is detrimental for pregnancy and neonatal outcomes, and treatment of GDM contributes to lowering the risk in EWw and NWw. Applying the same lifestyle changes to all pregnant women, independent of their weight or GDM condition, could improve these outcomes. PMID:28074143
Energy Technology Data Exchange (ETDEWEB)
Zhuang Guilin, E-mail: glzhuang@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Chen Wulin [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Zheng Jun [Center of Modern Experimental Technology, Anhui University, Hefei 230039 (China); Yu Huiyou [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Wang Jianguo, E-mail: jgw@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China)
2012-08-15
A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H{sub 3}SIDA) and Ln(NO{sub 3}){sub 3} (Ln=La, 1; Pr, 2; Nd, 3; Gd, 4). Crystal structure analysis exhibits that lanthanide ions affect the coordination number, bond length and dimension of compounds 1-4, which reveal that their structure diversity can be attributed to the effect of lanthanide contraction. Furthermore, the combination of magnetic measure with quantum Monte Carlo(QMC) studies exhibits that the coupling parameters between two adjacent Gd{sup 3+} ions for anti-anti and syn-anti carboxylate bridges are -1.0 Multiplication-Sign 10{sup -3} and -5.0 Multiplication-Sign 10{sup -3} cm{sup -1}, respectively, which reveals weak antiferromagnetic interaction in 4. - Graphical abstract: Four lanthanide coordination polymers with N-(sulfoethyl) iminodiacetic acid were obtained under hydrothermal condition and reveal the weak antiferromagnetic coupling between two Gd{sup 3+} ions by Quantum Monte Carlo studies. Highlights: Black-Right-Pointing-Pointer Four lanthanide coordination polymers of H{sub 3}SIDA ligand were obtained. Black-Right-Pointing-Pointer Lanthanide ions play an important role in their structural diversity. Black-Right-Pointing-Pointer Magnetic measure exhibits that compound 4 features antiferromagnetic property. Black-Right-Pointing-Pointer Quantum Monte Carlo studies reveal the coupling parameters of two Gd{sup 3+} ions.
Directory of Open Access Journals (Sweden)
M. Kotbi
2013-03-01
Full Text Available The choice of appropriate interaction models is among the major disadvantages of conventional methods such as Molecular Dynamics (MD and Monte Carlo (MC simulations. On the other hand, the so-called Reverse Monte Carlo (RMC method, based on experimental data, can be applied without any interatomic and/or intermolecular interactions. The RMC results are accompanied by artificial satellite peaks. To remedy this problem, we use an extension of the RMC algorithm, which introduces an energy penalty term into the acceptance criteria. This method is referred to as the Hybrid Reverse Monte Carlo (HRMC method. The idea of this paper is to test the validity of a combined potential model of coulomb and Lennard-Jones in a Fluoride glass system BaMnMF7 (M = Fe,V using HRMC method. The results show a good agreement between experimental and calculated characteristics, as well as a meaningful improvement in partial pair distribution functions (PDFs. We suggest that this model should be used in calculating the structural properties and in describing the average correlations between components of fluoride glass or a similar system. We also suggest that HRMC could be useful as a tool for testing the interaction potential models, as well as for conventional applications.
Ziaur, Rahman; Sikander, M. Mirza; Waheed, Arshed; Nasir, M. Mirza; Waheed, Ahmed
2014-05-01
A simulation study has been performed to quantify the effect of volume reduction on the thyroid absorbed dose per decay and to investigate the variation of energy deposition per decay due to β- and γ-activity of 131I with volume/mass of thyroid, for water, ICRP- and ICRU-soft tissue taken as thyroid material. A Monte Carlo model of the thyroid, in the Geant4 radiation transport simulation toolkit was constructed to compute the β- and γ-absorbed dose in the simulated thyroid phantom for various values of its volume. The effect of the size and shape of the thyroid on energy deposition per decay has also been studied by using spherical, ellipsoidal and cylindrical models for the thyroid and varying its volume in 1-25 cm3 range. The relative differences of Geant4 results for different models with each other and MCNP results lie well below 1.870%. The maximum relative difference among the Geant4 estimated results for water with ICRP and ICRU soft tissues is not more than 0.225%. S-values for ellipsoidal, spherical and cylindrical thyroid models were estimated and the relative difference with published results lies within 3.095%. The absorbed fraction values for beta particles show a good agreement with published values within 2.105% deviation. The Geant4 based simulation results of absorbed fractions for gammas again show a good agreement with the corresponding MCNP and EGS4 results (±6.667%) but have 29.032% higher values than that of MIRD calculated values. Consistent with previous studies, the reduction of the thyroid volume is found to have a substantial effect on the absorbed dose. Geant4 simulations confirm dose dependence on the volume/mass of thyroid in agreement with MCNP and EGS4 computed values but are substantially different from MIRD8 data. Therefore, inclusion of size/mass dependence is indicated for 131I radiotherapy of the thyroid.
A MONTE-CARLO METHOD FOR ESTIMATING THE CORRELATION EXPONENT
MIKOSCH, T; WANG, QA
1995-01-01
We propose a Monte Carlo method for estimating the correlation exponent of a stationary ergodic sequence. The estimator can be considered as a bootstrap version of the classical Hill estimator. A simulation study shows that the method yields reasonable estimates.
A MONTE-CARLO METHOD FOR ESTIMATING THE CORRELATION EXPONENT
MIKOSCH, T; WANG, QA
We propose a Monte Carlo method for estimating the correlation exponent of a stationary ergodic sequence. The estimator can be considered as a bootstrap version of the classical Hill estimator. A simulation study shows that the method yields reasonable estimates.
Monte Carlo studies of d = 2 Ising strips with long-range boundary fields
Albano, E. V.; Binder, K.; Paul, W.
2000-03-01
A two-dimensional Ising model with nearest-neighbour ferromagnetic exchange confined in a strip of width L between two parallel boundaries is studied by Monte Carlo simulations. `Free' boundaries are considered with unchanged exchange interactions at the boundary but long-range boundary fields of the form H (n ) = +/- h [n -3 - (L - n + 1) -3 ], where n = 1, 2, ... ,L labels the rows across the strip. In the case of competing fields and Licons/Journals/Common/to" ALT="to" ALIGN="TOP"/> icons/Journals/Common/infty" ALT="infty" ALIGN="TOP"/> , the system exhibits a critical wetting transition of a similar type as in the well studied case of short-range boundary fields. At finite L , this wetting transition is replaced by a (rounded) interface localization-delocalization transition at Tc (h , L ). The order parameter profiles and correlation function Gicons/Journals/Common/parallel" ALT="parallel" ALIGN="MIDDLE"/> (n , r ), where r is a coordinate parallel to the boundaries of the strip, are analysed in detail. It is argued that for T icons/Journals/Common/ge" ALT="ge" ALIGN="TOP"/> Tc (h , L ) the order parameter profile is essentially a linear variation across the strip, i.e. the width w varies as wicons/Journals/Common/propto" ALT="propto" ALIGN="TOP"/> L , unlike the case in d = 3 where wicons/Journals/Common/propto" ALT="propto" ALIGN="TOP"/> L 1/2 is the short-range case and wicons/Journals/Common/propto" ALT="propto" ALIGN="TOP"/> lnL in the case of the n -3 boundary potential holds. The parallel correlation length icons/Journals/Common/xi" ALT="xi" ALIGN="TOP"/> icons/Journals/Common/parallel" ALT="parallel" ALIGN="MIDDLE"/> scales as icons/Journals/Common/xi" ALT="xi" ALIGN="TOP"/> icons/Journals/Common/parallel" ALT="parallel" ALIGN="MIDDLE"/> icons/Journals/Common/propto" ALT="propto" ALIGN="TOP"/> L 2 as for the short-range case. In addition to this case of competing boundary fields, also the case where both boundaries are sources of fields of the same
Cunha, Micaela; Testa, Etienne; Beuve, Michael; Balosso, Jacques; Chaikh, Abdulhamid
2017-05-01
The evolution of technology in radiotherapy nowadays allows us to deliver much higher doses to the target volumes, thanks to better absorbed dose distribution accuracy and conformation, while better sparing healthy tissues. In photon radiotherapy, higher precision usually entails employing small and moving beams. This emphasizes the role of in vivo dosimetry, which assesses internal absorbed dose rather than entrance dose. This, along with advances in materials science, results in a tendency towards the miniaturization of dosimeters. However, the stochastic nature of the radiation-matter interaction takes on greater importance at smaller scales, resulting in fluctuations in energy deposition whose effect may not be negligible. Miniaturization needs to take this into account. We estimated such fluctuations by Monte Carlo simulations considering energy deposition in cylindrical volumes of different sizes and for several absorbed dose values. We not only present and discuss the probability distributions of absorbed doses for a large range of target sizes (0.1-10 μm) and clinically relevant doses (0.1-10 Gy), but also derive an estimation of the risk of measuring an absorbed dose with a value outside a given interval of tolerance (3, 5 and 10%) around the expected dose. The distributions presented features consistent with the theory of microdosimetry. Those for dosimeter sizes smaller than 0.3 μm showed a very high dispersion in specific energy, while those for 10 μm dosimeters tended to become Gaussian and narrower with increasing absorbed dose. The probability of measuring an absorbed dose outside the defined interval of tolerance is close to 100% for the smallest size, regardless of the dose and the interval width considered. It decreases with increasing dose, dosimeter size and width of the interval of tolerance. The best results were obtained with 10 μm dosimeters, for which the probability of doses outside the tolerance range is always zero for absorbed doses
Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods
Guo, Shi; Mitas, Lubos; Reynolds, Peter J
2013-01-01
Heteronuclear dimers are of significant interest to experiments seeking to exploit ultracold polar molecules in a number of novel ways including precision measurement, quantum computing, and quantum simulation. We calculate highly accurate Born-Oppenheimer total energies and electric dipole moments as a function of internuclear separation for two such dimers, LiSr and KRb. We apply fully-correlated, high-accuracy quantum Monte Carlo methods for evaluating these molecular properties in a many-body framework. We use small-core effective potentials combined with multi-reference Slater-Jastrow trial wave functions to provide accurate nodes for the fixed-node diffusion Monte Carlo method. For reference and comparison, we calculate the same properties with Hartree-Fock and with restricted Configuration Interaction methods, and carefully assess the impact of the recovered many-body correlations on the calculated quantities.
Novel imaging and quality assurance techniques for ion beam therapy a Monte Carlo study
Rinaldi, I; Jäkel, O; Mairani, A; Parodi, K
2010-01-01
Ion beams exhibit a finite and well defined range in matter together with an “inverted” depth-dose profile, the so-called Bragg peak. These favourable physical properties may enable superior tumour-dose conformality for high precision radiation therapy. On the other hand, they introduce the issue of sensitivity to range uncertainties in ion beam therapy. Although these uncertainties are typically taken into account when planning the treatment, correct delivery of the intended ion beam range has to be assured to prevent undesired underdosage of the tumour or overdosage of critical structures outside the target volume. Therefore, it is necessary to define dedicated Quality Assurance procedures to enable in-vivo range verification before or during therapeutic irradiation. For these purposes, Monte Carlo transport codes are very useful tools to support the development of novel imaging modalities for ion beam therapy. In the present work, we present calculations performed with the FLUKA Monte Carlo code and pr...
Pair correlations in iron-based superconductors: Quantum Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Kashurnikov, V.A.; Krasavin, A.V., E-mail: avkrasavin@gmail.com
2014-08-01
The new generalized quantum continuous time world line Monte Carlo algorithm was developed to calculate pair correlation functions for two-dimensional FeAs-clusters modeling of iron-based superconductors using a two-orbital model. The data obtained for clusters with sizes up to 10×10 FeAs-cells favor the possibility of an effective charge carrier's attraction that is corresponding the A{sub 1g}-symmetry, at some parameters of interaction. The analysis of pair correlations depending on the cluster size, temperature, interaction, and the type of symmetry of the order parameter is carried out. - Highlights: • New generalized quantum continuous time world line Monte Carlo algorithm is developed. • Pair correlation functions for two-dimensional FeAs-clusters are calculated. • Parameters of two-orbital model corresponding to attraction of carriers are defined.
Monte Carlo study of single-barrier structure based on exclusion model full counting statistics
Institute of Scientific and Technical Information of China (English)
Chen Hua; Du Lei; Qu Cheng-Li; He Liang; Chen Wen-Hao; Sun Peng
2011-01-01
Different from the usual full counting statistics theoretical work that focuses on the higher order cumulants computation by using cumulant generating function in electrical structures, Monte Carlo simulation of single-barrier structure is performed to obtain time series for two types of widely applicable exclusion models, counter-flows model,and tunnel model. With high-order spectrum analysis of Matlab, the validation of Monte Carlo methods is shown through the extracted first four cumulants from the time series, which are in agreement with those from cumulant generating function. After the comparison between the counter-flows model and the tunnel model in a single barrier structure, it is found that the essential difference between them consists in the strictly holding of Pauli principle in the former and in the statistical consideration of Pauli principle in the latter.
Study of nuclear pairing with Configuration-Space Monte-Carlo approach
Lingle, Mark
2015-01-01
Pairing correlations in nuclei play a decisive role in determining nuclear drip-lines, binding energies, and many collective properties. In this work a new Configuration-Space Monte-Carlo (CSMC) method for treating nuclear pairing correlations is developed, implemented, and demonstrated. In CSMC the Hamiltonian matrix is stochastically generated in Krylov subspace, resulting in the Monte-Carlo version of Lanczos-like diagonalization. The advantages of this approach over other techniques are discussed; the absence of the fermionic sign problem, probabilistic interpretation of quantum-mechanical amplitudes, and ability to handle truly large-scale problems with defined precision and error control, are noteworthy merits of CSMC. The features of our CSMC approach are shown using models and realistic examples. Special attention is given to difficult limits: situations with non-constant pairing strengths, cases with nearly degenerate excited states, limits when pairing correlations in finite systems are weak, and pr...
Monte-Carlo study of the MRPC prototype for the upgrade of BESIII
An, F F; Liu, H M; Li, W G; Deng, Z Y; Liu, H H; Liu, J Y; Yang, R X
2016-01-01
A GEANT4-based simulation is developed for the endcap time of flight (ETOF) upgrade based on multi-gap resistive plate chambers (MRPC) for the BESIII experiment. The MRPC prototype and the simulation method are described. Using a full Monte-Carlo simulation, the influence of high voltage and threshold on time resolution and detection efficiency are investigated. The preliminary results from simulation are presented and are compared with the experimental data taken with the prototype MRPC modules.
Correlated adatom trimer on a metal surface: a continuous-time quantum Monte Carlo study.
Savkin, V V; Rubtsov, A N; Katsnelson, M I; Lichtenstein, A I
2005-01-21
The problem of three interacting Kondo impurities is solved within a numerically exact continuous-time quantum Monte Carlo scheme. A suppression of the Kondo resonance by interatomic exchange interactions for different cluster geometries is investigated. It is shown that a drastic difference between the Heisenberg and Ising cases appears for antiferromagnetically coupled adatoms. The effects of magnetic frustrations in the adatom trimer are investigated, and possible connections with available experimental data are discussed.
Energy Technology Data Exchange (ETDEWEB)
Kang, Sei-Kwon; Yoon, Jai-Woong; Hwang, Taejin; Park, Soah; Cheong, Kwang-Ho; Jin Han, Tae; Kim, Haeyoung; Lee, Me-Yeon; Ju Kim, Kyoung, E-mail: kjkim@hallym.or.kr; Bae, Hoonsik
2015-10-01
A metallic contact eye shield has sometimes been used for eyelid treatment, but dose distribution has never been reported for a patient case. This study aimed to show the shield-incorporated CT-based dose distribution using the Pinnacle system and Monte Carlo (MC) calculation for 3 patient cases. For the artifact-free CT scan, an acrylic shield machined as the same size as that of the tungsten shield was used. For the MC calculation, BEAMnrc and DOSXYZnrc were used for the 6-MeV electron beam of the Varian 21EX, in which information for the tungsten, stainless steel, and aluminum material for the eye shield was used. The same plan was generated on the Pinnacle system and both were compared. The use of the acrylic shield produced clear CT images, enabling delineation of the regions of interest, and yielded CT-based dose calculation for the metallic shield. Both the MC and the Pinnacle systems showed a similar dose distribution downstream of the eye shield, reflecting the blocking effect of the metallic eye shield. The major difference between the MC and the Pinnacle results was the target eyelid dose upstream of the shield such that the Pinnacle system underestimated the dose by 19 to 28% and 11 to 18% for the maximum and the mean doses, respectively. The pattern of dose difference between the MC and the Pinnacle systems was similar to that in the previous phantom study. In conclusion, the metallic eye shield was successfully incorporated into the CT-based planning, and the accurate dose calculation requires MC simulation.
A Monte Carlo study of x-ray fluorescence in x-ray detectors.
Boone, J M; Seibert, J A; Sabol, J M; Tecotzky, M
1999-06-01
Advances in digital x-ray detector systems have led to a renewed interest in the performance of x-ray phosphors and other detector materials. Indirect flat panel x-ray detector and charged coupled device (CCD) systems require a more technologically challenging geometry, whereby the x-ray beam is incident on the front side of the scintillator, and the light produced must diffuse to the back surface of the screen to reach the photoreceptor. Direct detector systems based on selenium have also enjoyed a growing interest, both commercially and academically. Monte Carlo simulation techniques were used to study the x-ray scattering (Rayleigh and Compton) and the more prevalent x-ray fluorescence properties of seven different x-ray detector materials, Gd2O2S, CsI, Se, BaFBr, YTaO4, CaWO4, and ThO2. The redistribution of x-ray energy, back towards the x-ray source, in a forward direction through the detector, and lateral reabsorption in the detector was computed under monoenergetic conditions (1 keV to 130 keV by 1 keV intervals) with five detector thicknesses, 30, 60, 90, 120, and 150 mg/cm2 (Se was studied from 30 to 1000 mg/cm2). The radial distribution (related to the point spread function) of reabsorbed x-ray energy was also determined. Representative results are as follows: At 55 keV, more (31.3%) of the incident x-ray energy escaped from a 90 mg/cm2Gd2O2S detector than was absorbed (27.9%). Approximately 1% of the total absorbed energy was reabsorbed greater than 0.5 mm from the primary interaction, for 90 mg/cm2 CsI exposed at 100 kVp. The ratio of reabsorbed secondary (fluorescence + scatter) radiation to the primary radiation absorbed in the detectors (90 mg/cm2) (S/P) was determined as 10%, 16%, 2%, 12%, 3%, 3%, and 0.3% for a 100 kVp tungsten anode x-ray spectrum, for the Gd2O2S, CsI, Se, BaFBr, YTaO4, CaWO4, and ThO2 detectors, respectively. The results indicate significant x-ray fluorescent escape and reabsorption in common x-ray detectors. These findings
Monte Carlo study of phase transitions and magnetic properties of LaMnO3: Heisenberg model
Naji, S.; Benyoussef, A.; El Kenz, A.; Ez-Zahraouy, H.; Loulidi, M.
2012-08-01
On the basis of ab initio calculations (FPLO) and Monte Carlo Simulations (MCS) the phase diagrams and magnetic properties of the bulk perovskite LaMnO3 have been studied, using the Heisenberg model. It is shown, using ab initio calculations in the scalar relativistic scheme, that the stable phase is the antiferromagnetic A-type, which corresponds to ferromagnetic order of the manganese ions in the basal planes (a,b) and antiferromagnetic order of these ions between these planes along the c axis. Using the full four-component relativistic scheme, in order to calculate the magnetic anisotropy energy and constants, it is found that the favorable magnetic direction is the (010) b axis. The transition temperatures and the critical exponents are obtained in the framework of Monte Carlo simulations. The magnetic anisotropy and the exchange couplings of the Heisenberg model are deduced from ab initio calculations. They lead, by using Monte Carlo simulations, to a quantitative agreement with the experimental transition temperatures.
Energy Technology Data Exchange (ETDEWEB)
Marcus, Ryan C. [Los Alamos National Laboratory
2012-07-25
MCMini is a proof of concept that demonstrates the possibility for Monte Carlo neutron transport using OpenCL with a focus on performance. This implementation, written in C, shows that tracing particles and calculating reactions on a 3D mesh can be done in a highly scalable fashion. These results demonstrate a potential path forward for MCNP or other Monte Carlo codes.
Spatial fractionation of the dose using neon and heavier ions: A Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Peucelle, C.; Martínez-Rovira, I.; Prezado, Y., E-mail: prezado@imnc.in2p3.fr [IMNC-UMR 8165, CNRS Paris 7 and Paris 11 Universities, 15 rue Georges Clemenceau, Orsay Cedex 91406 (France)
2015-10-15
Purpose: This work explores a new radiation therapy approach which might trigger a renewed use of neon and heavier ions to treat cancers. These ions were shown to be extremely efficient in radioresistant tumor killing. Unfortunately, the efficient region also extends into the normal tissue in front of the tumor. The strategy the authors propose is to profit from the well-established sparing effect of thin spatially fractionated beams, so that the impact on normal tissues might be minimized while a high tumor control is achieved. The main goal of this work is to provide a proof of concept of this new approach. With that aim, a dosimetric study was carried out as a first step to evaluate the interest of further explorations of this avenue. Methods: The GATE/GEANT4 v.6.1 Monte Carlo simulation platform was employed to simulate arrays of rectangular minibeams (700 μm × 2 cm) of four ions (Ne, Si, Ar, and Fe). The irradiations were performed with a 2 cm-long spread-out Bragg peak centered at 7 cm-depth. Dose distributions in a water phantom were scored considering two minibeams center-to-center distances: 1400 and 3500 μm. Peak and valley doses, peak-to-valley dose ratios (PVDRs), beam penumbras, and relative contribution of nuclear fragments and electromagnetic processes were assessed as figures of merit. In addition, the type and proportion of the secondary nuclear fragments were evaluated in both peak and valley regions. Results: Extremely high PVDR values (>100) and low valley doses were obtained. The higher the atomic number (Z) of the primary ion is, the lower the valleys and the narrower the penumbras. Although the yield of secondary nuclear products increases with Z, the actual dose being deposited by the secondary nuclear fragments in the valleys starts to be the dominant contribution at deeper points, helping in the sparing of proximal normal tissues. Additionally, a wider center-to-center distance leads to a minimized contribution of heavier secondary
Diffusion of small Cu islands on the Ni(111) surface: A self-learning kinetic Monte Carlo study
Acharya, Shree Ram; Shah, Syed Islamuddin; Rahman, Talat S.
2017-08-01
We elucidate the diffusion kinetics of a heteroepitaxial system consisting of two-dimensional small (1-8 atoms) Cu islands on the Ni(111) surface at (100-600) K using the Self-Learning Kinetic Monte Carlo (SLKMC-II) method. Study of the statics of the system shows that compact CuN (3≤N≤8) clusters made up of triangular units on fcc occupancy sites are the energetically most stable structures of those clusters. Interestingly, we find a correlation between the height of the activation energy barrier (Ea) and the location of the transition state (TS). The Ea of processes for Cu islands on the Ni(111) surface are in general smaller than those of their counterpart Ni islands on the same surface. We find this difference to correlate with the relative strength of the lateral interaction of the island atoms in the two systems. While our database consists of hundreds of possible processes, we identify and discuss the energetics of those that are the most dominant, or are rate-limiting, or most contributory to the diffusion of the islands. Since the Ea of single- and multi-atom processes that convert compact island shapes into non-compact ones are larger (with a significantly smaller Ea for their reverse processes) than that for the collective (concerted) motion of the island, the later dominate in the system kinetics - except for the cases of the dimer, pentamer and octamer. Short-jump involving one atom, long jump dimer-shearing, and long-jump corner shearing (via a single-atom) are, respectively, the dominating processes in the diffusion of the dimer, pentamer and octamer. Furthermore single-atom corner-rounding are the rate-limiting processes for the pentamer and octamer islands. Comparison of the energetics of selected processes and lateral interactions obtained from semi-empirical interatomic potentials with those from density functional theory show minor quantitative differences and overall qualitative agreement.
Non-Thermal Effects on CO-NO Surface Catalytic Reaction on Square Surface: Monte Carlo Study
Institute of Scientific and Technical Information of China (English)
M. Khalid; A. U. Qaisrani; W. Ahmad
2005-01-01
@@ A Monte Carlo simulation of the CO-NO heterogeneous catalytic reaction over a square surface has already been studied with a model based on the Langmuir-Hinshelwood (LH) mechanism. The results of this study are well known. Here we study the effects of transient non-thermal mobility of monomer (CO) based on precursor mechanism, diffusion of adsorbed nitrogen and oxygen atoms, on the phase diagram. The interesting feature of this model is the yield of a steady reactiw window, while simple LH mechanism is not capable of producing a steady reactive state.
Xiong, Guoming; Rogers, D W O
2008-05-01
The relationship between the photon beam quality specifier %dd(10)x and the Spencer-Attix water water to air restricted mass collision stopping-power ratio, (L/rho))air(water), is studied using Monte Carlo simulation with realistic beams in contrast to the previously used realistic but uniform spectra from an isotropic point source. The differences between accelerators with and without flattening filters are investigated since flattening filter free accelerators appear to be useful for IMRT. Our results show that the standard relationship between %dd(10)x and (L/rho)air(water), which is used in the TG-51 protocol to calculate the quality conversion factor kQ, is acceptable for beams with or without a flattening filter with a maximum error of 0.4%, although a fit to the new data would reduce the maximum error to 0.2%. Reasons for differences between the individual values of %dd(10)x and (L/ rho)air(water) with and without a flattening filter are studied. Specifically the differences due to the softening of the beam, the change in shape of the profile, and the inclusion of radial variations in the photon energy spectra, are investigated. It is shown that if TPR10(20) is used as a beam quality specifier, there are two different relationships between TPR10(20) and (L/rho)air(water) which differ by 0.4%-1%. When using TPR10(20) as a beam quality specifier in a beam without a flattening filter, one should subtract 0.5% from the value of kQ for a given value of TPR10(20).
A Monte Carlo Study on the Identification of Quark and Gluon Jets
Institute of Scientific and Technical Information of China (English)
喻梅凌; 刘连寿
2002-01-01
Three-jet events in e+ e- collisions at 91.2 GeV are investigated using both HERWIG and JETSET Monte Carlo generators. The angles among the three jets are used to identify the quark and gluon jets. An ahalysis at the parton level is carried out to ensure the reasonableness of this method and an angular cut is utilized to improve the purity of this identification. The multiplicity inside the identified quark or gluon jets agrees with the quantum chromodynamic predictions qualitatively.
Pair correlation functions of FeAs-based superconductors: Quantum Monte Carlo study
Kashurnikov, V. A.; Krasavin, A. V.
2015-01-01
The new generalized quantum continuous time world line Monte Carlo algorithm was developed to calculate pair correlation functions for two-dimensional FeAs-clusters modeling of iron-based superconductors within the framework of the two-orbital model. The analysis of pair correlations depending on the cluster size, temperature, interaction, and the type of symmetry of the order parameter is carried out. The data obtained for clusters with sizes up to 1 0x1 0 FeAs-cells favor the possibility of an effective charge carrier's attraction that is corresponding the A1g-symmetry, at some parameters of interaction.
Monte Carlo study of the effective Sherman function for electron polarimetry
Drągowski, M.; Włodarczyk, M.; Weber, G.; Ciborowski, J.; Enders, J.; Fritzsche, Y.; Poliszczuk, A.
2016-12-01
The PEBSI Monte Carlo simulation was upgraded towards usefulness for electron Mott polarimetry. The description of Mott scattering was improved and polarisation transfer in Møller scattering was included in the code. An improved agreement was achieved between the simulation and available experimental data for a 100 keV polarised electron beam scattering off gold foils of various thicknesses. The dependence of the effective Sherman function on scattering angle and target thickness, as well as the method of finding optimal conditions for Mott polarimetry measurements were analysed.
Monte Carlo study of the effective Sherman function for electron polarimetry
Energy Technology Data Exchange (ETDEWEB)
Drągowski, M., E-mail: mdragowski@fuw.edu.pl [University of Warsaw, Faculty of Physics, Pasteura 5, 02093 Warsaw (Poland); Włodarczyk, M. [University of Warsaw, Faculty of Physics, Pasteura 5, 02093 Warsaw (Poland); Weber, G. [Helmholtz Institut Jena, Fröbelstieg 3, 07743 Jena (Germany); Ciborowski, J. [University of Warsaw, Faculty of Physics, Pasteura 5, 02093 Warsaw (Poland); Enders, J.; Fritzsche, Y. [Technische Universität Darmstadt, Institut für Kernphysik, Schlossgartenstraße 9, 64289 Darmstadt (Germany); Poliszczuk, A. [University of Warsaw, Faculty of Physics, Pasteura 5, 02093 Warsaw (Poland)
2016-12-15
The PEBSI Monte Carlo simulation was upgraded towards usefulness for electron Mott polarimetry. The description of Mott scattering was improved and polarisation transfer in Møller scattering was included in the code. An improved agreement was achieved between the simulation and available experimental data for a 100 keV polarised electron beam scattering off gold foils of various thicknesses. The dependence of the effective Sherman function on scattering angle and target thickness, as well as the method of finding optimal conditions for Mott polarimetry measurements were analysed.
Variational Mote Carlo Study of Flat Band Ferromagnetism -- Application to CeRh_3 B_2
2006-01-01
A new mechanism for ferromagnetism in CeRh_3B_2 is proposed on the basis of variational Monte Carlo results. In a one-dimensional Anderson lattice where each 4f electron hybridizes with a ligand orbital between neighboring Ce sites, ferromagnetism is stabilized due to a nearly flat band which is a mixture of conduction and 4f electron states. Because of the strong spin-orbit interaction in 4f electron states, and of considerable amount of hybridization in the nearly flat band, the magnetic mo...
Reverse Monte Carlo studies of CeO2 using neutron and synchrotron radiation techniques
Clark, Adam H.; Marchbank, Huw R.; Hyde, Timothy I.; Playford, Helen Y.; Tucker, Matthew G.; Sankar, Gopinathan
2017-03-01
A reverse Monte Carlo analysis method was employed to extract the structure of CeO2 from Neutron total scattering (comprising both neutron diffraction (ND) and pair-distribution functions (PDF) and Ce L3- and K-edge EXAFS data. Here it is shown that there is a noticeable difference between using short ranged x-ray absorption spectroscopy data and using medium-long range PDF and ND data in regards to the disorder of the cerium atoms. This illustrates the importance of considering multiple length scales and radiation sources.
A study of potential energy curves from the model space quantum Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Ohtsuka, Yuhki; Ten-no, Seiichiro, E-mail: tenno@cs.kobe-u.ac.jp [Department of Computational Sciences, Graduate School of System Informatics, Kobe University, Nada-ku, Kobe 657-8501 (Japan)
2015-12-07
We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C{sub 2}, N{sub 2}, and O{sub 2} to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.
Gun Shows and Gun Violence: Fatally Flawed Study Yields Misleading Results
Hemenway, David; Webster, Daniel; Pierce, Glenn; Braga, Anthony A.
2010-01-01
A widely publicized but unpublished study of the relationship between gun shows and gun violence is being cited in debates about the regulation of gun shows and gun commerce. We believe the study is fatally flawed. A working paper entitled “The Effect of Gun Shows on Gun-Related Deaths: Evidence from California and Texas” outlined this study, which found no association between gun shows and gun-related deaths. We believe the study reflects a limited understanding of gun shows and gun markets and is not statistically powered to detect even an implausibly large effect of gun shows on gun violence. In addition, the research contains serious ascertainment and classification errors, produces results that are sensitive to minor specification changes in key variables and in some cases have no face validity, and is contradicted by 1 of its own authors’ prior research. The study should not be used as evidence in formulating gun policy. PMID:20724672
Gun shows and gun violence: fatally flawed study yields misleading results.
Wintemute, Garen J; Hemenway, David; Webster, Daniel; Pierce, Glenn; Braga, Anthony A
2010-10-01
A widely publicized but unpublished study of the relationship between gun shows and gun violence is being cited in debates about the regulation of gun shows and gun commerce. We believe the study is fatally flawed. A working paper entitled "The Effect of Gun Shows on Gun-Related Deaths: Evidence from California and Texas" outlined this study, which found no association between gun shows and gun-related deaths. We believe the study reflects a limited understanding of gun shows and gun markets and is not statistically powered to detect even an implausibly large effect of gun shows on gun violence. In addition, the research contains serious ascertainment and classification errors, produces results that are sensitive to minor specification changes in key variables and in some cases have no face validity, and is contradicted by 1 of its own authors' prior research. The study should not be used as evidence in formulating gun policy.
Energy Technology Data Exchange (ETDEWEB)
Lakshmanan, Manu N. [Ravin Advanced Imaging Laboratories, Dept. of Radiology, Duke University Medical Center, Durham, NC (United States); Kapadia, Anuj J., E-mail: anuj.kapadia@duke.edu [Ravin Advanced Imaging Laboratories, Dept. of Radiology, Duke University Medical Center, Durham, NC (United States); Sahbaee, Pooyan [Ravin Advanced Imaging Laboratories, Dept. of Radiology, Duke University Medical Center, Durham, NC (United States); Dept. of Physics, NC State University, Raleigh, NC (United States); Wolter, Scott D. [Dept. of Physics, Elon University, Elon, NC (United States); Harrawood, Brian P. [Ravin Advanced Imaging Laboratories, Dept. of Radiology, Duke University Medical Center, Durham, NC (United States); Brady, David [Dept. of Electrical and Computer Engineering, Duke University, Durham, NC (United States); Samei, Ehsan [Ravin Advanced Imaging Laboratories, Dept. of Radiology, Duke University Medical Center, Durham, NC (United States); Dept. of Electrical and Computer Engineering, Duke University, Durham, NC (United States)
2014-09-15
The analysis of X-ray scatter patterns has been demonstrated as an effective method of identifying specific materials in mixed object environments, for both biological and non-biological applications. Here we describe an X-ray scatter imaging system for material identification in cluttered objects and investigate its performance using a large-scale Monte Carlo simulation study of one-thousand objects containing a broad array of materials. The GEANT4 Monte Carlo source code for Rayleigh scatter physics was modified to model coherent scatter diffraction in bulk materials based on experimentally measured form factors for 33 materials. The simulation was then used to model coherent scatter signals from a variety of targets and clutter (background) materials in one thousand randomized objects. The resulting scatter images were used to characterize four parameters of the imaging system that affected its ability to identify target materials: (a) the arrangement of materials in the object, (b) clutter attenuation, (c) type of target material, and (d) the X-ray tube current. We found that the positioning of target materials within the object did not significantly affect their detectability; however, a strong negative correlation was observed between the target detectability and the clutter attenuation of the object. The imaging signal was also found to be relatively invariant to increases in X-ray tube current above 1 mAs for most materials considered in the study. This work is the first Monte Carlo study to our knowledge of a large population of cluttered object of an X-ray scatter imaging system for material identification and lays the foundation for large-scale studies of the effectiveness of X-ray scatter imaging systems for material identification in complex samples.
Lakshmanan, Manu N.; Kapadia, Anuj J.; Sahbaee, Pooyan; Wolter, Scott D.; Harrawood, Brian P.; Brady, David; Samei, Ehsan
2014-09-01
The analysis of X-ray scatter patterns has been demonstrated as an effective method of identifying specific materials in mixed object environments, for both biological and non-biological applications. Here we describe an X-ray scatter imaging system for material identification in cluttered objects and investigate its performance using a large-scale Monte Carlo simulation study of one-thousand objects containing a broad array of materials. The GEANT4 Monte Carlo source code for Rayleigh scatter physics was modified to model coherent scatter diffraction in bulk materials based on experimentally measured form factors for 33 materials. The simulation was then used to model coherent scatter signals from a variety of targets and clutter (background) materials in one thousand randomized objects. The resulting scatter images were used to characterize four parameters of the imaging system that affected its ability to identify target materials: (a) the arrangement of materials in the object, (b) clutter attenuation, (c) type of target material, and (d) the X-ray tube current. We found that the positioning of target materials within the object did not significantly affect their detectability; however, a strong negative correlation was observed between the target detectability and the clutter attenuation of the object. The imaging signal was also found to be relatively invariant to increases in X-ray tube current above 1 mAs for most materials considered in the study. This work is the first Monte Carlo study to our knowledge of a large population of cluttered object of an X-ray scatter imaging system for material identification and lays the foundation for large-scale studies of the effectiveness of X-ray scatter imaging systems for material identification in complex samples.
Cezar, Henrique M.; Rondina, Gustavo G.; Da Silva, Juarez L. F.
2017-02-01
A basic requirement for an atom-level understanding of nanoclusters is the knowledge of their atomic structure. This understanding is incomplete if it does not take into account temperature effects, which play a crucial role in phase transitions and changes in the overall stability of the particles. Finite size particles present intricate potential energy surfaces, and rigorous descriptions of temperature effects are best achieved by exploiting extended ensemble algorithms, such as the Parallel Tempering Monte Carlo (PTMC). In this study, we employed the PTMC algorithm, implemented from scratch, to sample configurations of LJn (n =38 , 55, 98, 147) particles at a wide range of temperatures. The heat capacities and phase transitions obtained with our PTMC implementation are consistent with all the expected features for the LJ nanoclusters, e.g., solid to solid and solid to liquid. To identify the known phase transitions and assess the prevalence of various structural motifs available at different temperatures, we propose a combination of a Leader-like clustering algorithm based on a Euclidean metric with the PTMC sampling. This combined approach is further compared with the more computationally demanding bond order analysis, typically employed for this kind of problem. We show that the clustering technique yields the same results in most cases, with the advantage that it requires no previous knowledge of the parameters defining each geometry. Being simple to implement, we believe that this straightforward clustering approach is a valuable data analysis tool that can provide insights into the physics of finite size particles with few to thousand atoms at a relatively low cost.
The Proton Therapy Nozzles at Samsung Medical Center: A Monte Carlo Simulation Study using TOPAS
Chung, Kwangzoo; Kim, Dae-Hyun; Ahn, Sunghwan; Han, Youngyih
2015-01-01
To expedite the commissioning process of the proton therapy system at Samsung Medical Center (SMC), we have developed a Monte Carlo simulation model of the proton therapy nozzles using TOPAS. At SMC proton therapy center, we have two gantry rooms with different types of nozzles; a multi-purpose nozzle and a dedicated scanning nozzle. Each nozzle has been modeled in detail following the geometry information provided by the manufacturer, Sumitomo Heavy Industries, Ltd. For this purpose, novel features of TOPAS, such as the time feature or the ridge filter class, have been used. And the appropriate physics models for proton nozzle simulation were defined. Dosimetric properties, like percent depth dose curve, spread-out Bragg peak (SOBP), beam spot size, have been simulated and verified against measured beam data. Beyond the Monte Carlo nozzle modeling, we have developed an interface between TOPAS and the treatment planning system (TPS), RayStation. An exported RT plan data from the TPS has been interpreted by th...
Vervaeke, Michael; Lahti, Markku; Karpinnen, Mikko; Debaes, Christof; Volckaerts, Bart; Karioja, Pentti; Thienpont, Hugo
2006-04-01
In this paper we give an overview of the fabrication and assembly induced performance degradation of an intra-multi-chip-module free-space optical interconnect, integrating micro-lenses and a deflection prism above a dense opto-electronic chip. The proposed component is used to demonstrate the capabilities of an accurate micro-optical rapid prototype technique, namely the Deep Proton Writing (DPW). To evaluate the accuracy of DPW and to assess whether our assembly scheme will provide us with a reasonable process yield, we have built a simulation framework combining mechanical Monte Carlo analysis with optical simulations. Both the technological requirements to ensure a high process yield, and the specifications of our in-house DPW technology are discussed. Therefore, we first conduct a sensitivity analysis and we subsequently simulate the effect of combined errors using a Monte Carlo simulation. We are able to investigate the effect of a technology accuracy enhancement on the fabrication and assembly yield by scaling the standard deviation of the errors proportionally to each sensitivity interval. We estimate that 40% of the systems fabricated with DPW will show an optical transmission efficiency above -4.32 dB, which is -3 dB below the theoretical obtainable value. We also discuss our efforts to implement an opto-mechanical Monte Carlo simulator. It enables us to address specific issues not directly related with the micro-optical or DPW components, such as the influence of glueing layers and structures that allow for self-alignment, by combining mechanical tolerancing algorithms with optical simulation software. More in particular we determined that DPW provides ample accuracy to meet the requirements to obtain a high manufacturing yield. Finally, we shortly highlight the basic layout of a completed demonstrator. The adhesive bonding of opto-electronic devices in their package is subject to further improvement to enhance the tilt accuracy of the devices with
Hu, Siyan; Tsai, Shan-Ho; Landau, D P
2014-03-01
We use Monte Carlo simulations to study the XXZ Heisenberg antiferromagnet in a field in order to clearly determine the nature of the multicritical point. We use a hybrid sampling method with Metropolis and Wolff-cluster algorithms, along with histogram reweighting techniques. Staggered magnetization susceptibilities, Binder cumulants, and finite-size scaling are considered in an effort to detect a possible biconical phase. An analysis of the probability distribution of the magnetization allowed us to conclude that the multicritical point is bicritical and it is in the three-dimensional Heisenberg universality class.
Hu, Siyan; Tsai, Shan-Ho; Landau, D. P.
2014-03-01
We use Monte Carlo simulations to study the XXZ Heisenberg antiferromagnet in a field in order to clearly determine the nature of the multicritical point. We use a hybrid sampling method with Metropolis and Wolff-cluster algorithms, along with histogram reweighting techniques. Staggered magnetization susceptibilities, Binder cumulants, and finite-size scaling are considered in an effort to detect a possible biconical phase. An analysis of the probability distribution of the magnetization allowed us to conclude that the multicritical point is bicritical and it is in the three-dimensional Heisenberg universality class.
Monte Carlo study of a mixed spin (1, 3/2) ferrimagnetic nanowire with core/shell morphology
Energy Technology Data Exchange (ETDEWEB)
Feraoun, A.; Zaim, A., E-mail: ah_zaim@yahoo.fr; Kerouad, M., E-mail: kerouad@fs-umi.ac.ma
2014-07-15
In this work, Monte Carlo simulation based on Metropolis algorithm was used to study the magnetic behavior of a ferrimagnetic nanowire on a hexagonal lattice with a spin-3/2 core surrounded by a spin-1 shell layer with antiferromagnetic interface coupling in the presence of the crystal field interactions. The influences of the crystal field interactions, the interfacial and core couplings on the critical and compensation behaviors of the nanowire, are investigated. The results present rich critical behavior, which includes the first-and second-order phase transitions, the tricritical and critical end points. In addition, the compensation points can appear for appropriate values of the system parameters.
Muller, Anouk E; Schmitt-Hoffmann, Anne H; Punt, Nieko; Mouton, Johan W
2013-05-01
Monte Carlo simulation (MCS) of antimicrobial dosage regimens during drug development to derive predicted target attainment values is frequently used to choose the optimal dose for the treatment of patients in phase 2 and 3 studies. A criticism is that pharmacokinetic (PK) parameter estimates and variability in healthy volunteers are smaller than those in patients. In this study, the initial estimates of exposure from MCS were compared with actual exposure data in patients treated with ceftobiprole in a phase 3 nosocomial-pneumonia (NP) study (NTC00210964). Results of MCS using population PK data from ceftobiprole derived from 12 healthy volunteers were used (J. W. Mouton, A. Schmitt-Hoffmann, S. Shapiro, N. Nashed, N. C. Punt, Antimicrob. Agents Chemother. 48:1713-1718, 2004). Actual individual exposures in patients were derived after building a population pharmacokinetic model and were used to calculate the individual exposure to ceftobiprole (the percentage of time the unbound concentration exceeds the MIC [percent fT > MIC]) for a range of MIC values. For the ranges of percent fT > MIC used to determine the dosage schedule in the phase 3 NP study, the MCS using data from a single phase 1 study in healthy volunteers accurately predicted the actual clinical exposure to ceftobiprole. The difference at 50% fT > MIC at an MIC of 4 mg/liter was 3.5% for PK-sampled patients. For higher values of percent fT > MIC and MICs, the MCS slightly underestimated the target attainment, probably due to extreme values in the PK profile distribution used in the simulations. The probability of target attainment based on MCS in healthy volunteers adequately predicted the actual exposures in a patient population, including severely ill patients.
Energy Technology Data Exchange (ETDEWEB)
Rojas C, E.L. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico); Al-Dweri, F.M.O.; Lallena R, A.M. [Universidad de Granada, Granada (Spain)]. e-mail: elrc@nuclear.inin.mx
2005-07-01
In this work they are studied, by means of Monte Carlo simulation, the effects that take place in the dose profiles that are obtained with the Leksell Gamma Knife (R), when they are kept in account heterogeneities. The considered heterogeneities simulate the skull and the spaces of air that are in the head, like they can be the nasal breasts or the auditory conduits. The calculations were made using the Monte Carlo Penelope simulation code (v. 2003). The geometry of each one of the 201 sources that this instrument is composed, as well as of the corresponding channels of collimation of the Gamma Knife (R), it was described by means of a simplified model of geometry that has been recently studied. The obtained results when they are kept in mind the heterogeneities they present non worthless differences regarding those obtained when those are not considered. These differences are maximum in the proximities of the interfaces among different materials. (Author)
Auxiliary field Monte-Carlo study of the QCD phase diagram at strong coupling
Ohnishi, Akira; Nakano, Takashi Z
2012-01-01
We investigate the QCD phase diagram in the strong coupling limit by using a newly developed auxiliary field Monte-Carlo (AFMC) method. Starting from an effective action in the leading order of the 1/g^2 and 1/d expansion with one species of unrooted staggered fermion, we solve the many-body problem exactly by introducing the auxiliary fields and integrating out the temporal links and quark fields. We have a sign problem in AFMC, which is different from the original one in finite density lattice QCD. For low momentum auxiliary field modes, a complex phase cancellation mechanism exists, and the sign problem is not serious on a small lattice. Compared with the mean field results, the transition temperature is found to be reduced by around 10 % and the hadron phase is found to be extended in the larger chemical potential direction by around 20 %, as observed in the monomer-dimer-polymer (MDP) simulations.
Monte Carlo study of impact ionization in InSb induced by intense ultrashort terahertz pulses
Energy Technology Data Exchange (ETDEWEB)
Asmontas, S.; Raguotis, R.; Bumeliene, S. [Center for Physical Sciences and Technology, Vilnius (Lithuania)
2015-09-15
The electron impact ionization dynamic has been investigated by Monte Carlo method in n-type InSb under the action of single-cycle pulses with 1 ps duration. The threshold electric field of impact ionization has been estimated to be about 8 kV/cm at 80 K. The number of generated carriers increases rapidly with increasing of electric field strength over threshold, and at 100 kV/cm, normalized electron concentration reaches 14. It is found that impact ionization process is dominant energy loss mechanism for hot carriers with energy larger than threshold energy of impact ionization. The results of calculations are compared with available experimental data. The agreement between theoretical calculations and experimental results was obtained. (orig.)
Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Christov, Ivan P., E-mail: ivan.christov@phys.uni-sofia.bg
2016-08-15
In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.
Large magnetocaloric effects in magnetic intermetallics: First-principles and Monte Carlo studies
Directory of Open Access Journals (Sweden)
Entel Peter
2015-01-01
Full Text Available We have performed ab initio electronic structure calculations and Monte Carlo simulations of frustrated ferroic materials where complex magnetic configurations and chemical disorder lead to rich phase diagrams. With lowering of temperature, we find a ferromagnetic phase which transforms to an antiferromagnetic phase at the magnetostructural (martensitic phase transition and to a cluster spin glass at still lower temperatures. The Heusler alloys Ni-(Co-Mn-(Cr-(Ga, Al, In, Sn, Sb are of particular interest because of their large inverse magnetocaloric effect associated with the magnetostructural transition and the influence of Co/Cr doping. Besides spin glass features, strain glass behavior has been observed in Ni-Co-Mn-In. The numerical simulations allow a complete characterization of the frustrated ferroic materials including the Fe-Rh-Pd alloys.
Monte Carlo simulation study of magnetocaloric effect in NdMnO3 perovskite
Masrour, R.; Jabar, A.; Benyoussef, A.; Hamedoun, M.; Hlil, E. K.
2016-03-01
The magnetocaloric effect in NdMnO3 perovskite is investigated by using the Monte Carlo simulations. The Curie temperature TC of NdMnO3 compound is deduced from the variation of the magnetization vs. the temperature with different values of external magnetic field. The variation of magnetization with the external magnetic field H is given. The specific heat with the temperature is established for different external magnetic field. The thermal magnetic entropy for different external magnetic field and different exchange interactions in NdMnO3 compound is obtained. The adiabatic temperature change is obtained. The relative cooling power with different external magnetic field is established. The magnetocaloric effect has been investigated from magnetization.
Monte Carlo Studies for the Calibration System of the GERDA Experiment
Baudis, Laura; Froborg, Francis; Tarka, Michal
2013-01-01
The GERmanium Detector Array, GERDA, searches for neutrinoless double beta decay in Ge-76 using bare high-purity germanium detectors submerged in liquid argon. For the calibration of these detectors gamma emitting sources have to be lowered from their parking position on top of the cryostat over more than five meters down to the germanium crystals. With the help of Monte Carlo simulations, the relevant parameters of the calibration system were determined. It was found that three Th-228 sources with an activity of 20 kBq each at two different vertical positions will be necessary to reach sufficient statistics in all detectors in less than four hours of calibration time. These sources will contribute to the background of the experiment with a total of (1.07 +/- 0.04(stat) +0.13 -0.19(sys)) 10^{-4} cts/(keV kg yr) when shielded from below with 6 cm of tantalum in the parking position.
Study of spatial resolution in a single GEM simulated by Monte-Carlo method
Lan-Lan, Yang; Shan-Le, MA; Pan-Pan, Zhang
2013-01-01
Spatial resolution is a significant factor in the GEM performance in view of X-rays radiography and UV, visible light imaging. Monte-Carlo method is used to investigate the spatial resolution determined by the transverse diffusion in the device. The simulation results indicate that the electrical parameters, such as the GEM voltages and the electric field at the drift and induction regions, only have minor effects on the spatial resolution. The geometrical parameters and the working gases chosen, on the other hand, are the main parameters that determine the spatial resolution. The spatial resolution is determined more on the drift and diffusion processes than on the avalanche process. Especially for the different working gases, the square root function of the ratio of the electron diffusion coefficient and the mobility has a significant effect on the spatial resolution.
An Auxiliary-Field Quantum Monte Carlo Study of the Chromium Dimer
Purwanto, Wirawan; Krakauer, Henry
2014-01-01
The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve, is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present a near-exact calculation of the potential energy curve (PEC) and ground state properties of Cr2, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set (CBS) limit is then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.
Directory of Open Access Journals (Sweden)
Darwin B. Putungan
2010-06-01
Full Text Available In this work, we investigated the effects of temperature on the morphological properties, specifically homogeneous to heterogeneous island ratio R and mean island size, of Ga one-dimensional nanowires through Kinetic Monte Carlo (KMC simulations. Relevant simulation parameters and inputs were first calculated using Density Functional Theory (DFT methods. The system was treated via an atomistic-lattice gas model which includes necessary atomistic processes. KMC implementation of the model was carried out to simulate the growth and evolution of Ga nanowires. The ratio R was found to increase as the temperature was increased, whereas the mean island size decreases for the same temperature trend. These observations were explained by taking note that the increase in thermal energy effected enhanced homogeneous nucleation, outnumbering heterogeneous islands, due to the increased frequency of adatom collisions. On the other hand, enhanced homogenous nucleation impacts the mean island size by favoring creation of new islands rather than making existing islands grow in length.
Structure Formation of Spinning Polymer Fibers Studied by Monte Carlo Simulations
Hu, Wenbing; Liu, Qi
2014-03-01
We performed dynamic Monte Carlo simulations of lattice polymer solutions to investigate the solidification process in a fluid filament after extruded from a spinneret into a coagulation bath. We observed skin-core structure formation under the interplay of phase separation and polymer crystallization. We found that a radial temperature gradient dominates the formation of a highly oriented solid skin, while a radial influx of non-solvent dominates the formation of a concentrated core. The processing parameters can adjust and even eliminate the skin-core structure in the fibers. Our molecular-level observations facilitate a better understanding of the fiber processing for the industry to make high quality fibers. The financial support of National Natural Science Foundation of China (Grant No. 20825415 and 21274061) and the National Basic Research Program of China (Grant No. 2011CB606100) is appreciated.
Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.
Lue, Leo; Linse, Per
2011-12-14
Aqueous solutions of charged spherical macroions with variable dielectric permittivity and their associated counterions are examined within the cell model using a field theory and Monte Carlo simulations. The field theory is based on separation of fields into short- and long-wavelength terms, which are subjected to different statistical-mechanical treatments. The simulations were performed by using a new, accurate, and fast algorithm for numerical evaluation of the electrostatic polarization interaction. The field theory provides counterion distributions outside a macroion in good agreement with the simulation results over the full range from weak to strong electrostatic coupling. A low-dielectric macroion leads to a displacement of the counterions away from the macroion.
Monte Carlo Performance Studies of Candidate Sites for the Cherenkov Telescope Array
Maier, G; Bernlöhr, K; Bregeon, J; Di Pierro, F; Hassan, T; Jogler, T; Hinton, J; Moralejo, A; Wood, M
2015-01-01
The Cherenkov Telescope Array (CTA) is the next-generation gamma-ray observatory with sensitivity in the energy range from 20 GeV to beyond 300 TeV. CTA is proposed to consist of two arrays of 40-100 imaging atmospheric Cherenkov telescopes, with one site located in each of the Northern and Southern Hemispheres. The evaluation process for the candidate sites for CTA is supported by detailed Monte Carlo simulations, which take different attributes like site altitude and geomagnetic field configuration into account. In this contribution we present the comparison of the sensitivity and performance of the different CTA site candidates for the measurement of very-high energy gamma rays.
Dynamic Value at Risk: A Comparative Study Between Heteroscedastic Models and Monte Carlo Simulation
Directory of Open Access Journals (Sweden)
José Lamartine Távora Junior
2006-12-01
Full Text Available The objective of this paper was to analyze the risk management of a portfolio composed by Petrobras PN, Telemar PN and Vale do Rio Doce PNA stocks. It was verified if the modeling of Value-at-Risk (VaR through the place Monte Carlo simulation with volatility of GARCH family is supported by hypothesis of efficient market. The results have shown that the statistic evaluation in inferior to dynamics, evidencing that the dynamic analysis supplies support to the hypothesis of efficient market of the Brazilian share holding market, in opposition of some empirical evidences. Also, it was verified that the GARCH models of volatility is enough to accommodate the variations of the shareholding Brazilian market, since the model is capable to accommodate the great dynamic of the Brazilian market.
Monte Carlo study of the honeycomb structure of anthraquinone molecules on Cu(111)
Kim, Kwangmoo; Einstein, T. L.
2011-06-01
Using Monte Carlo calculations of the two-dimensional (2D) triangular lattice gas model, we demonstrate a mechanism for the spontaneous formation of honeycomb structure of anthraquinone (AQ) molecules on a Cu(111) plane. In our model long-range attractions play an important role, in addition to the long-range repulsions and short-range attractions proposed by Pawin, Wong, Kwon, and Bartels [ScienceSCIEAS0036-807510.1126/science.1129309 313, 961 (2006)]. We provide a global account of the possible combinations of long-range attractive coupling constants which lead to a honeycomb superstructure. We also provide the critical temperature of disruption of the honeycomb structure and compare the critical local coverage rate of AQ’s where the honeycomb structure starts to form with the experimental observations.
Romero, A. H.; Rabson, D. A.; Schuller, Ivan K.
1998-03-01
In experiments sandwiching a thin insulating layer between two conductors (ferromagnetic, superconducting or normal), an exponential dependence of resistance on the thickness of the insulator is often cited as evidence of tunneling( ``Tunneling phenomena in solids'', edited by E. Burnstein and S. Lundqvist, Plenum Press, N.Y. 1969.). However, when one or more of the surfaces is rough, such an exponential dependence on the average insulating coverage can arise instead from classical physics. We present Monte-Carlo results in two realistic cases, a random-potential model(M. B. Isichenko, Rev. Mod. Phys. 64) 961 (1992). and a modified molecular-beam-epitaxy model accounting for deposition, cluster diffusion, aggregation, and stratification(P. Jensen, A.-L. Barabási, H. Larralde, S. Havlin and H. Stanley, Nature 368) 22 (1994).. This latter model gives morphologies similar to those found in experiments. We discuss how to distinguish the competing classical and tunneling contributions to the resistance.
Monte Carlo studies of the interaction of relativistic ions with nuclear emulsion
Hashemi-Nezhad, S. R.; Brandt, R.; Ditlov, V. A.; Firu, E.; Ganssauge, E.; Haiduc, M.; Neagu, A. T.; Westmeier, W.
2017-01-01
Interaction of high energy heavy ions with nuclear emulsion simulated using MCNPX 2.7 and its associated Monte Carlo codes. The simulations were performed for interactions of 4.1 AGeV/c 22Ne ions with nuclear emulsion event by event via batch files written for this purpose. It is shown that MCNPX correctly simulates the spallation as well as "complete destruction" interactions using the same physics principles and models. Cross-sections for interaction of 4.1 AGeV/c 22Ne ions with emulsion, Ag and Br in emulsion and rest of the nuclei in the emulsion were determined. Good agreements between calculations and experimental results were obtained.
Large-scale epitaxial growth kinetics of graphene: A kinetic Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Jiang, Huijun; Hou, Zhonghuai, E-mail: hzhlj@ustc.edu.cn [Department of Chemical Physics and Hefei National Laboratory for Physical Sciences at Microscales, University of Science and Technology of China, Hefei, Anhui 230026 (China)
2015-08-28
Epitaxial growth via chemical vapor deposition is considered to be the most promising way towards synthesizing large area graphene with high quality. However, it remains a big theoretical challenge to reveal growth kinetics with atomically energetic and large-scale spatial information included. Here, we propose a minimal kinetic Monte Carlo model to address such an issue on an active catalyst surface with graphene/substrate lattice mismatch, which facilitates us to perform large scale simulations of the growth kinetics over two dimensional surface with growth fronts of complex shapes. A geometry-determined large-scale growth mechanism is revealed, where the rate-dominating event is found to be C{sub 1}-attachment for concave growth-front segments and C{sub 5}-attachment for others. This growth mechanism leads to an interesting time-resolved growth behavior which is well consistent with that observed in a recent scanning tunneling microscopy experiment.
Monte Carlo study of the self-assembly of achiral bolaform amphiphiles into helical nanofibers.
Wahab, M; Schiller, P; Schmidt, R; Mögel, H-J
2010-03-02
It is shown by coarse-grained off-lattice Monte Carlo simulations that a geometrically induced frustration of the parallel arrangement of rigid achiral bolaform amphiphiles can cause chirality in self-assembled nanostructures. The amphiphilic molecules are represented as rigid linear chains of 8 equally sized hydrophobic spheres (tail) and a hydrophilic sphere (head) at each end. The hydrophilic and hydrophobic spheres differ in size. A very simple interaction scheme consisting of only hard-core repulsion between all spheres and square-well attraction between hydrophobic spheres is sufficient for self-assembly into helical fibers for molecules with head/tail diameter ratios ranging from 1.3 to 1.8.
Monte Carlo simulation for background study of geophysical inspection with cosmic-ray muons
Nishiyama, Ryuichi; Taketa, Akimichi; Miyamoto, Seigo; Kasahara, Katsuaki
2016-08-01
Several attempts have been made to obtain a radiographic image inside volcanoes using cosmic-ray muons (muography). Muography is expected to resolve highly heterogeneous density profiles near the surface of volcanoes. However, several prior works have failed to make clear observations due to contamination by background noise. The background contamination leads to an overestimation of the muon flux and consequently a significant underestimation of the density in the target mountains. To investigate the origin of the background noise, we performed a Monte Carlo simulation. The main components of the background noise in muography are found to be low-energy protons, electrons and muons in case of detectors without particle identification and with energy thresholds below 1 GeV. This result was confirmed by comparisons with actual observations of nuclear emulsions. This result will be useful for detector design in future works, and in addition some previous works of muography should be reviewed from the view point of background contamination.
Energy Technology Data Exchange (ETDEWEB)
Carrasco Herrera, M. A.; Jimenez Dominguez, M.; Perucha Ortega, M.; Herrador Cordoba, M.
2011-07-01
The dose fractionation than the standard head and neck cancer in some situations involve a significant increase of local control and overall survival. There is clinical evidence of these results in case of hyperfractionated treatments, although the choice of optimal fractionation generally is not obtained from the results of any model, in this study has provided the tumor control probability (TCP) for various subdivisions modified (hypo fractionated and hyperfractionated) using Monte Carlo simulation techniques.
Numerical study of reflectance imaging using a parallel Monte Carlo method.
Chen, Cheng; Lu, Jun Q; Li, Kai; Zhao, Suisheng; Brock, R Scott; Hu, Xin-Hua
2007-07-01
Reflectance imaging of biological tissues with visible and near-infrared light has the significant potential to provide a noninvasive and safe imaging modality for diagnosis of dysplastic and malignant lesions in the superficial tissue layers. The difficulty in the extraction of optical and structural parameters lies in the lack of efficient methods for accurate modeling of light scattering in biological tissues of turbid nature. We present a parallel Monte Carlo method for accurate and efficient modeling of reflectance images from turbid tissue phantoms. A parallel Monte Carlo code has been developed with the message passing interface and evaluated on a computing cluster with 16 processing elements. The code was validated against the solutions of the radiative transfer equation on the bidirectional reflection and transmission functions. With this code we investigated numerically the dependence of reflectance image on the imaging system and phantom parameters. The contrasts of reflectance images were found to be nearly independent of the numerical aperture (NA) of the imaging camera despite the fact that reflectance depends on the NA. This enables efficient simulations of the reflectance images using an NA at 1.00. Using heterogeneous tissue phantoms with an embedded region simulating a lesion, we investigated the correlation between the reflectance image profile or contrast and the phantom parameters. It has been shown that the image contrast approaches 0 when the single-scattering albedos of the two regions in the heterogeneous phantoms become matched. Furthermore, a zone of detection has been demonstrated for determination of the thickness of the embedded region and optical parameters from the reflectance image profile and contrast. Therefore, the utility of the reflectance imaging method with visible and near-infrared light has been firmly established. We conclude from these results that the optical parameters of the embedded region can be determined inversely
STUDI PEMODELAN DAN PERHITUNGAN TRANSPORT MONTE CARLO DALAM TERAS HTR PEBBLE BED
Directory of Open Access Journals (Sweden)
Zuhair .
2013-01-01
Full Text Available Konsep sistem energi VHTR baik yang berbahan bakar pebble (VHTR pebble bed maupun blok prismatik (VHTR prismatik menarik perhatian fisikawan reaktor nuklir. Salah satu kelebihan teknologi bahan bakar bola adalah menawarkan terobosan teknologi pengisian bahan bakar tanpa harus menghentikan produksi listrik. Selain itu, partikel bahan bakar pebble dengan kernel uranium oksida (UO2 atau uranium oksikarbida (UCO yang dibalut TRISO dan pelapisan silikon karbida (SiC dianggap sebagai opsi utama dengan pertimbangan performa tinggi pada burn-up bahan bakar dan temperatur tinggi. Makalah ini mendiskusikan pemodelan dan perhitungan transport Monte Carlo dalam teras HTR pebble bed. HTR pebble bed adalah reaktor berpendingin gas temperatur tinggi dan bermoderator grafit dengan kemampuan kogenerasi. Perhitungan dikerjakan dengan program MCNP5 pada temperatur 1200 K. Pustaka data nuklir energi kontinu ENDF/B-V dan ENDF/B-VI dimanfaatkan untuk melengkapi analisis. Hasil perhitungan secara keseluruhan menunjukkan konsistensi dengan nilai keff yang hampir sama untuk pustaka data nuklir yang digunakan. Pustaka ENDF/B-VI (66c selalu memproduksi keff lebih besar dibandingkan ENDF/B-V (50c maupun ENDF/B-VI (60c dengan bias kurang dari 0,25%. Kisi BCC memprediksi keff hampir selalu lebih kecil daripada kisi lainnya, khususnya FCC. Nilai keff kisi BCC lebih dekat dengan kisi FCC dengan bias kurang dari 0,19% sedangkan dengan kisi SH bias perhitungannya kurang dari 0,22%. Fraksi packing yang sedikit berbeda (BCC= 61%, SH= 60,459% tidak membuat bias perhitungan menjadi berbeda jauh. Estimasi keff ketiga model kisi menyimpulkan bahwa model BCC lebih bisa diadopsi dalam perhitungan HTR pebble bed dibandingkan model FCC dan SH. Verifikasi hasil estimasi ini perlu dilakukan dengan simulasi Monte Carlo atau bahkan program deterministik lainnya guna optimisasi perhitungan teras reaktor temperatur tinggi. Kata-kunci: kernel, TRISO, bahan bakar pebble, HTR pebble bed
A study of the earth radiation budget using a 3D Monte-Carlo radiative transer code
Okata, M.; Nakajima, T.; Sato, Y.; Inoue, T.; Donovan, D. P.
2013-12-01
The purpose of this study is to evaluate the earth's radiation budget when data are available from satellite-borne active sensors, i.e. cloud profiling radar (CPR) and lidar, and a multi-spectral imager (MSI) in the project of the Earth Explorer/EarthCARE mission. For this purpose, we first developed forward and backward 3D Monte Carlo radiative transfer codes that can treat a broadband solar flux calculation including thermal infrared emission calculation by k-distribution parameters of Sekiguchi and Nakajima (2008). In order to construct the 3D cloud field, we tried the following three methods: 1) stochastic cloud generated by randomized optical thickness each layer distribution and regularly-distributed tilted clouds, 2) numerical simulations by a non-hydrostatic model with bin cloud microphysics model and 3) Minimum cloud Information Deviation Profiling Method (MIDPM) as explained later. As for the method-2 (numerical modeling method), we employed numerical simulation results of Californian summer stratus clouds simulated by a non-hydrostatic atmospheric model with a bin-type cloud microphysics model based on the JMA NHM model (Iguchi et al., 2008; Sato et al., 2009, 2012) with horizontal (vertical) grid spacing of 100m (20m) and 300m (20m) in a domain of 30km (x), 30km (y), 1.5km (z) and with a horizontally periodic lateral boundary condition. Two different cell systems were simulated depending on the cloud condensation nuclei (CCN) concentration. In the case of horizontal resolution of 100m, regionally averaged cloud optical thickness, , and standard deviation of COT, were 3.0 and 4.3 for pristine case and 8.5 and 7.4 for polluted case, respectively. In the MIDPM method, we first construct a library of pair of observed vertical profiles from active sensors and collocated imager products at the nadir footprint, i.e. spectral imager radiances, cloud optical thickness (COT), effective particle radius (RE) and cloud top temperature (Tc). We then select a best
Albaalbaky, Ahmed; Kvashnin, Yaroslav; Ledue, Denis; Patte, Renaud; Frésard, Raymond
2017-08-01
Motivated by the discovery of multiferroicity in the geometrically frustrated triangular antiferromagnet CuCrO2 below its Néel temperature TN, we investigate its magnetic and ferroelectric properties using ab initio calculations and Monte Carlo simulations. Exchange interactions up to the third nearest neighbors in the a b plane, interlayer interaction, and single ion anisotropy constants in CuCrO2 are estimated by a series of density functional theory calculations. In particular, our results evidence a hard axis along the [110] direction due to the lattice distortion that takes place along this direction below TN. Our Monte Carlo simulations indicate that the system possesses a Néel temperature TN≈27 K very close to the ones reported experimentally (TN=24 -26 K). Also we show that the ground state is a proper-screw magnetic configuration with an incommensurate propagation vector pointing along the [110] direction. Moreover, our work reports the emergence of spin helicity below TN which leads to ferroelectricity in the extended inverse Dzyaloshinskii-Moriya model. We confirm the electric control of spin helicity by simulating P -E hysteresis loops at various temperatures.
Luo, Wen; Lan, Hao-yang; Xu, Yi; Balabanski, Dimiter L.
2017-03-01
A data-based Monte Carlo simulation algorithm, Geant4-GENBOD, was developed by coupling the n-body Monte-Carlo event generator to the Geant4 toolkit, aiming at accurate simulations of specific photonuclear reactions for diverse photonuclear physics studies. Good comparisons of Geant4-GENBOD calculations with reported measurements of photo-neutron production cross-sections and yields, and with reported energy spectra of the 6Li(n,α)t reaction were performed. Good agreements between the calculations and experimental data were found and the validation of the developed program was verified consequently. Furthermore, simulations for the 92Mo(γ,p) reaction of astrophysics relevance and photo-neutron production of 99Mo/99mTc and 225Ra/225Ac radioisotopes were investigated, which demonstrate the applicability of this program. We conclude that the Geant4-GENBOD is a reliable tool for study of the emerging experiment programs at high-intensity γ-beam laboratories, such as the Extreme Light Infrastructure - Nuclear Physics facility and the High Intensity Gamma-Ray Source at Duke University.
Qin, Mingpu; Zhang, Shiwei
2016-01-01
Ground state properties of the Hubbard model on a two-dimensional square lattice are studied by the auxiliary-field quantum Monte Carlo method. Accurate results for energy, double occupancy, effective hopping, magnetization, and momentum distribution are calculated for interaction strengths of U/t from 2 to 8, for a range of densities including half-filling and n = 0.3, 0.5, 0.6, 0.75, and 0.875. At half-filling, the results are numerically exact. Away from half-filling, the constrained path Monte Carlo method is employed to control the sign problem. Our results are obtained with several advances in the computational algorithm, which are described in detail. We discuss the advantages of generalized Hartree-Fock trial wave functions and its connection to pairing wave functions, as well as the interplay with different forms of Hubbard-Stratonovich decompositions. We study the use of different twist angle sets when applying the twist averaged boundary conditions. We propose the use of quasi-random sequences, whi...
Leonardo Rossi
Carlo Caso (1940 - 2007) Our friend and colleague Carlo Caso passed away on July 7th, after several months of courageous fight against cancer. Carlo spent most of his scientific career at CERN, taking an active part in the experimental programme of the laboratory. His long and fruitful involvement in particle physics started in the sixties, in the Genoa group led by G. Tomasini. He then made several experiments using the CERN liquid hydrogen bubble chambers -first the 2000HBC and later BEBC- to study various facets of the production and decay of meson and baryon resonances. He later made his own group and joined the NA27 Collaboration to exploit the EHS Spectrometer with a rapid cycling bubble chamber as vertex detector. Amongst their many achievements, they were the first to measure, with excellent precision, the lifetime of the charmed D mesons. At the start of the LEP era, Carlo and his group moved to the DELPHI experiment, participating in the construction and running of the HPC electromagnetic c...
Monte Carlo Simulation of Optical Properties of Wake Bubbles
Institute of Scientific and Technical Information of China (English)
CAO Jing; WANG Jiang-An; JIANG Xing-Zhou; SHI Sheng-Wei
2007-01-01
Based on Mie scattering theory and the theory of multiple light scattering, the light scattering properties of air bubbles in a wake are analysed by Monte Carlo simulation. The results show that backscattering is enhanced obviously due to the existence of bubbles, especially with the increase of bubble density, and that it is feasible to use the Monte Carlo method to study the properties of light scattering by air bubbles.
Energy Technology Data Exchange (ETDEWEB)
Brandt, Gerhard [University of Oxford (United Kingdom); Krauss, Frank [IPPP Durham (United Kingdom); Lacker, Heiko; Leyton, Michael; Mamach, Martin; Schulz, Holger; Weyh, Daniel [Humboldt University of Berlin (Germany)
2012-07-01
Monte Carlo (MC) event generators are widely employed in the analysis of experimental data also for LHC in order to predict the features of observables and test analyses with them. These generators rely on phenomenological models containing various parameters which are free in certain ranges. Variations of these parameters relative to their default lead to uncertainties on the predictions of the event generators and, in turn, on the results of any experimental data analysis making use of the event generator. A Generalized method for quantifying a certain class of these generator based uncertainties will be presented in this talk. We study for the SHERPA event generator the effect on the analysis results from uncertainties in the choice of the merging and factorization scale. The quantification is done within an example ATLAS analysis measuring underlying event UE properties in Z-boson production limited to low transverse momenta (p{sub T}{sup Z}<3 GeV) of the Z-boson. The analysis extracts event-shape distributions from charged particles in the event that do not belong to the Z decay for generate Monte Carlo event and data which are unfolded back to the generator level.
A Study of Neutronics Effects of the Spacer Grids in a Typical PWR via Monte Carlo Calculation
Directory of Open Access Journals (Sweden)
Xuan Bach Tran
2016-02-01
Full Text Available Spacer grids play an important role in maintaining the proper form of the fuel assembly structure and ensuring the safety of reactor core design. This study applies the Monte Carlo method to the analysis of the neutronics effects of spacer grids in a typical pressurized water reactor (PWR. The core problem used to analyze the neutronics effects of spacer grids is a modified version of Korea Advanced Institute of Science and Technology benchmark problem 1B, based on an Advanced Power Reactor 1400 (APR1400 core model. The spacer grids are modeled and added to this test problem in various ways. Then, by running MCNP5 for all cases of spacer grid modeling, some important numerical results, such as the effective multiplication factor, the spatial distributions of neutron flux, and its energy spectrum are obtained. The numerical results of each case of spacer grid modeling are analyzed and compared to assess which type has more advantages in accuracy of numerical results and effectiveness in terms of geometry building. The conclusion is that the most realistic modeling for Monte Carlo calculation is the “volume-preserving” streamlined heterogeneous spacer grids, but the “banded” dissolution spacer grids modeling is a more practical yet accurate model for routine (deterministic analysis.
The silence at trade shows: : A case study at Hannover Messe
Johansson, Daniel; Bengtsson, Nicklas
2011-01-01
This thesis studies the non-verbal communication such as the body language in the context of a trade show. The non-verbal communication is one of the primary conveyors of messages and trade shows are one of the major channels were firms attract new customers. However the combination of trade shows and non-verbal communication is overlooked. The method consists of interviews with visitors and observations of the booths and the visitors. The setting was chosen as the annual Hannover Messe were ...
Ion channeling study of defects in compound crystals using Monte Carlo simulations
Energy Technology Data Exchange (ETDEWEB)
Turos, A., E-mail: turos@fuw.edu.pl [Institute of Electronic Materials Technology, Wolczynska 133, 01-919 Warsaw (Poland); National Centre for Nuclear Research, Andrzeja Soltana 7, 05-400 Otwock (Poland); Jozwik, P. [Institute of Electronic Materials Technology, Wolczynska 133, 01-919 Warsaw (Poland); National Centre for Nuclear Research, Andrzeja Soltana 7, 05-400 Otwock (Poland); Nowicki, L. [National Centre for Nuclear Research, Andrzeja Soltana 7, 05-400 Otwock (Poland); Sathish, N. [Institute of Electronic Materials Technology, Wolczynska 133, 01-919 Warsaw (Poland)
2014-08-01
Ion channeling is a well-established technique for determination of structural properties of crystalline materials. Defect depth profiles have been usually determined basing on the two-beam model developed by Bøgh (1968) [1]. As long as the main research interest was focused on single element crystals it was considered as sufficiently accurate. New challenge emerged with growing technological importance of compound single crystals and epitaxial heterostructures. Overlap of partial spectra due to different sublattices and formation of complicated defect structures makes the two beam method hardly applicable. The solution is provided by Monte Carlo computer simulations. Our paper reviews principal aspects of this approach and the recent developments in the McChasy simulation code. The latter made it possible to distinguish between randomly displaced atoms (RDA) and extended defects (dislocations, loops, etc.). Hence, complex defect structures can be characterized by the relative content of these two components. The next refinement of the code consists of detailed parameterization of dislocations and dislocation loops. Defect profiles for variety of compound crystals (GaN, ZnO, SrTiO{sub 3}) have been measured and evaluated using the McChasy code. Damage accumulation curves for RDA and extended defects revealed non monotonous defect buildup with some characteristic steps. Transition to each stage is governed by the different driving force. As shown by the complementary high resolution XRD measurements lattice strain plays here the crucial role and can be correlated with the concentration of extended defects.
Ion channeling study of defects in compound crystals using Monte Carlo simulations
Turos, A.; Jozwik, P.; Nowicki, L.; Sathish, N.
2014-08-01
Ion channeling is a well-established technique for determination of structural properties of crystalline materials. Defect depth profiles have been usually determined basing on the two-beam model developed by Bøgh (1968) [1]. As long as the main research interest was focused on single element crystals it was considered as sufficiently accurate. New challenge emerged with growing technological importance of compound single crystals and epitaxial heterostructures. Overlap of partial spectra due to different sublattices and formation of complicated defect structures makes the two beam method hardly applicable. The solution is provided by Monte Carlo computer simulations. Our paper reviews principal aspects of this approach and the recent developments in the McChasy simulation code. The latter made it possible to distinguish between randomly displaced atoms (RDA) and extended defects (dislocations, loops, etc.). Hence, complex defect structures can be characterized by the relative content of these two components. The next refinement of the code consists of detailed parameterization of dislocations and dislocation loops. Defect profiles for variety of compound crystals (GaN, ZnO, SrTiO3) have been measured and evaluated using the McChasy code. Damage accumulation curves for RDA and extended defects revealed non monotonous defect buildup with some characteristic steps. Transition to each stage is governed by the different driving force. As shown by the complementary high resolution XRD measurements lattice strain plays here the crucial role and can be correlated with the concentration of extended defects.
Monte carlo simulation study of the square lattice S=1/2 quantum heisenberg antiferromagnet
Kim, J K
1999-01-01
For the two dimensional S= 1/2 isotopic quantum Heisenberg antiferromagnet on a square lattice, we report our results of an extensive quantum Monte Carlo simulation for various physical observables such as the correlation length xi, the staggered magnetic susceptibility chi sub S sub T , the structure factor peak value S(Q), the internal energy epsilon, and the uniform susceptibility chi sub u. We find that chi sub S sub T approx chi sup 2 T and S(Q) approx xi sup 2 T sup 2 , in agreement with the predictions of the conventional theory but in disagreement with recent experiments. Our estimate of the spin stiffness constant rho sub s and spin wave velocity c, from the low temperature behavior of the chi sub u is shown to be consistent with the theoretical prediction of the low temperature behavior of the epsilon, and of the xi provided an additional correction up to T sup 2. However, our data are definitely inconsistent with the scenario of the crossover for the xi.
Monte Carlo study of fractional (1 1 1) monolayers of EuTe
Holl, S; Giebultowicz, T; Krenn, H
2000-01-01
The magnetic properties depending on the temperature and magnetic field of few (1 1 1) monolayers of antiferromagnetic EuTe are analyzed by means of Monte Carlo simulations. We apply a classical Heisenberg as well as a XY model Hamiltonian with ferromagnetic nearest neighbor (J sub 1 =0.06 K) and antiferromagnetic next-nearest-neighbor (J sub 2 =-0.16 K) exchange constants. Furthermore, dipolar interaction is included which links the spin space to real space and therefore introduces the easy plane anisotropy. Structures consisting of incomplete sets of monolayers, e.g. two perfect monolayers and a finite island as the third monolayer, are investigated. We analyze the atomic spin patterns and compare these results with total magnetization and neutron diffraction experiments. It is emphasized that EuTe in the reduced dimensional limit of few odd numbers of monolayers exhibits a field-induced uniaxial anisotropy, even in the frame of isotropic Heisenberg exchange interaction. A concomitant field-parallel ferrima...
A Monte Carlo study of proton adsorption at the heterogeneous oxide/electrolyte interface.
Szabelski, Paweł; Zarzycki, Piotr; Charmas, Robert
2004-02-03
Adsorption of protons on a heterogeneous solid surface is modeled using the Monte Carlo (MC) simulation method. The surface of an oxide is assumed to consist of adsorption sites with pK assigned according to a quasi-Gaussian distribution. The influence of the electrostatic interactions combined with the energetic heterogeneity of the surface is examined, and the MC results are compared with the predictions of the mean field theory (MFT). It is demonstrated that the heterogeneity affects strongly the shape of the isotherms while it does not change the location of the common intersection point of the isotherms. On the other hand, introduction of repulsive interactions into the system is found to shift the CIP toward lower values of pH. It is also shown that the MFT, in general, describes correctly the behavior of the system. On the contrary the condensation approximation, used to derive relatively simple expressions for the adsorption isotherms, introduces serious errors unless the surface is strongly heterogeneous. Some practical remarks how to eliminate the errors associated both with the MC simulations and with the theory are also presented.
How accurate is the Pearson r-from-Z approximation? A Monte Carlo simulation study.
Hittner, James B; May, Kim
2012-01-01
The Pearson r-from-Z approximation estimates the sample correlation (as an effect size measure) from the ratio of two quantities: the standard normal deviate equivalent (Z-score) corresponding to a one-tailed p-value divided by the square root of the total (pooled) sample size. The formula has utility in meta-analytic work when reports of research contain minimal statistical information. Although simple to implement, the accuracy of the Pearson r-from-Z approximation has not been empirically evaluated. To address this omission, we performed a series of Monte Carlo simulations. Results indicated that in some cases the formula did accurately estimate the sample correlation. However, when sample size was very small (N = 10) and effect sizes were small to small-moderate (ds of 0.1 and 0.3), the Pearson r-from-Z approximation was very inaccurate. Detailed figures that provide guidance as to when the Pearson r-from-Z formula will likely yield valid inferences are presented.
A Monte Carlo study of the spectra from inhomogeneous accretion flow
Yu, Xiao-Di; Li, Ya-Ping; Xie, Fu-Guo; Ma, Ren-Yi
2017-08-01
A model of an inhomogeneous accretion flow, in which cold clumps are surrounded by hot gas or corona, has been proposed to explain the spectral features of black hole X-ray binaries. In this work, we try to find possible observational features in the continuum that can indicate the existence of clumps. The spectra of an inhomogeneous accretion flow are calculated via the Monte Carlo method. Since the corresponding accretion flow is unsteady and complex, the accretion flow is described by a set of free parameters, the ranges of which can include the real cases. The influences of the parameters are investigated. It is found that the thermal component of the spectra deviates from multi-color black body spectra in the middle power-law part. On one hand, a warp appears due to the gaps between the clumps and the outer cold disk, and on the other hand, the slope of the line connecting the thermal peaks deviates from 4/3. The warp feature, as well as the correlation between the thermal peak at higher frequency and the spectral index, possibly indicate the existence of clumps, and are worthy of further investigation with more self-consistent models.
Shiba, Hayato; Noguchi, Hiroshi; Fournier, Jean-Baptiste
Three types of surface tensions can be defined for lipid membranes: the internal tension, $\\sigma$, conjugated to the real membrane area in the Hamiltonian, the mechanical frame tension, $\\tau$, conjugated to the projected area, and the "fluctuation tension", $r$, obtained from the fluctuation spectrum of the membrane height. We investigate these surface tensions by means of a Monge gauge lattice Monte Carlo simulation involving the exact, nonlinear, Helfrich Hamiltonian and a measure correction for excess entropy of the Monge gauge. Our results for the relation between $\\sigma$ and $\\tau$ agrees well with the theoretical prediction of [J.-B. Fournier and C. Barbetta, Phys. Rev. Lett., 2008, 100, 078103] based on a Gaussian approximation. This provides a valuable knowledge of~$\\tau$ in the standard Gaussian models where the tension is controlled by $\\sigma$. However, contrary to the conjecture in the above paper, we find that $r$ exhibits no significant difference from $\\tau$ over more than five decades of tension. Our results appear to be valid in the thermodynamic limit and are robust to changing the ensemble in which the membrane area is controlled.
Schmitz, Fabian; Virnau, Peter; Binder, Kurt
2014-07-01
The computation of interfacial free energies between coexisting phases (e.g., saturated vapor and liquid) by computer simulation methods is still a challenging problem due to the difficulty of an atomistic identification of an interface and interfacial fluctuations on all length scales. The approach to estimate the interfacial tension from the free-energy excess of a system with interfaces relative to corresponding single-phase systems does not suffer from the first problem but still suffers from the latter. Considering d-dimensional systems with interfacial area Ld -1 and linear dimension Lz in the direction perpendicular to the interface, it is argued that the interfacial fluctuations cause logarithmic finite-size effects of order ln(L)/Ld -1 and order ln(Lz)/Ld -1, in addition to regular corrections (with leading-order const/Ld -1). A phenomenological theory predicts that the prefactors of the logarithmic terms are universal (but depend on the applied boundary conditions and the considered statistical ensemble). The physical origin of these corrections are the translational entropy of the interface as a whole, "domain breathing" (coupling of interfacial fluctuations to the bulk order parameter fluctuations of the coexisting domains), and capillary waves. Using a new variant of the ensemble switch method, interfacial tensions are found from Monte Carlo simulations of d =2 and d =3 Ising models and a Lennard-Jones fluid. The simulation results are fully consistent with the theoretical predictions.
Monte Carlo study of voxel S factor dependence on tissue density and atomic composition
Energy Technology Data Exchange (ETDEWEB)
Amato, Ernesto, E-mail: eamato@unime.it [University of Messina, Department of Biomedical Sciences and of Morphologic and Functional Imaging, Section of Radiological Sciences, via Consolare Valeria, 1, I-98125 Messina (Italy); Italiano, Antonio [INFN – Istituto Nazionale di Fisica Nucleare, Gruppo Collegato di Messina (Italy); Baldari, Sergio [University of Messina, Department of Biomedical Sciences and of Morphologic and Functional Imaging, Section of Radiological Sciences, via Consolare Valeria, 1, I-98125 Messina (Italy)
2013-11-21
Voxel dosimetry is a common approach to the internal dosimetry of non-uniform activity distributions in nuclear medicine therapies with radiopharmaceuticals and in the estimation of the radiation hazard due to internal contamination of radionuclides. Aim of the present work is to extend our analytical approach for the calculation of voxel S factors to materials different from the soft tissue. We used a Monte Carlo simulation in GEANT4 of a voxelized region of each material in which the source of monoenergetic electrons or photons was uniformly distributed within the central voxel, and the energy deposition was scored over the surrounding 11×11×11 voxels. Voxel S factors were obtained for the following standard ICRP materials: Adipose tissue, Bone cortical, Brain, Lung, Muscle skeletal and Tissue soft with 1 g cm{sup −3} density. Moreover, we considered the standard ICRU materials: Bone compact and Muscle striated. Voxel S factors were represented as a function of the “normalized radius”, defined as the ratio between the source–target voxel distance and the voxel side. We found that voxel S factors and related analytical fit functions are mainly affected by the tissue density, while the material composition gives only a slight contribution to the difference between data series, which is negligible for practical purposes. Our results can help in broadening the dosimetric three-dimensional approach based on voxel S factors to other tissues where diagnostic and therapeutic radionuclides can be taken up and radiation can propagate.
Han, Yuanyuan; Jin, Jing; Cui, Jie; Jiang, Wei
2016-06-01
Monte Carlo simulation is employed to investigate protein adsorption behavior on end-grafted polymers. The effect of hydrophilicity of end-grafted polymers on protein adsorption behavior is investigated in detail. The simulation results indicate that the hydrophilicity of the end-grafted polymers can affect both the amount and speed of protein adsorption. An increase in the hydrophilicity of the end-grafted polymers can significantly decrease the amount and speed of protein adsorption first. However, a further increase in the hydrophilicity of the end-grafted polymers results in the increase in the amount and speed of protein adsorption. This phenomenon is easier to be observed in the end-grafted polymer systems with lower grafting density and longer chain length. In addition, the investigation of the chain conformation of the end-grafted polymers reveals that the end-grafted polymers with mediate hydrophilicity have relatively small size difference along the parallel and perpendicular directions to the substrate, and these end-grafted polymers have relatively wide height distribution. Such characteristics favor covering the space above the hydrophobic substrate and thus can effectively resist protein adsorption.
Monte Carlo Study of the Fish-like Patterns of Anthracenes on Cu(111)
Kim, Kwangmoo; Einstein, T. L.; Sun, Dezheng; Kim, Dae-Ho; Bartels, Ludwig
2011-03-01
Using Monte Carlo calculations of the two-dimensional triangular lattice with a 2-component 3-state Potts model, we demonstrate a mechanism for the spontaneous formation of fish-like patterns of anthracene (AC) molecules on Cu(111) by sputtering and annealing, then cooling to ~ 80 K. The two components are an AC on a hollow site and another on a bridge site of Cu(111). The liquid crystal model with two separate parts, positional and orientational, only explains a part of the fish-like pattern, not the whole regular pattern. Our model fixes the positional order of AC's into the triangular lattice and the orientational order into three angles as observed in the experiments. The variation of the coverages of AC's is reflected in the change of the ratio of two components in our model. We also try to understand the compression of AC's with the introduction of Gaussian dispersion of AC's about their triangular lattice sites. Supported primarily by NSF Grants CHE 07-50334 with a secondary support from NSF-MRSEC at the University of Maryland, DMR05-20471. Work at UCR supported primarily by NSF CHE 07-49949.
A Monte Carlo study of the radiation quality dependence of DNA fragmentation spectra.
Alloni, D; Campa, A; Belli, M; Esposito, G; Facoetti, A; Friedland, W; Liotta, M; Mariotti, L; Paretzke, H G; Ottolenghi, A
2010-03-01
We simulated the irradiation of human fibroblasts with gamma rays, protons and helium, carbon and iron ions at a fixed dose of 5 Gy. The simulations were performed with the biophysical Monte Carlo code PARTRAC. From the output of the code, containing in particular the genomic positions of the radiation-induced DNA double-strand breaks (DSBs), we obtained the DNA fragmentation spectra. Very small fragments, in particular those related to "complex lesions" (few tens of base pairs), are probably very important for the late cellular consequences, but their detection is not possible with the common experimental techniques. We paid special attention to the differences among the various ions in the production of these very small fragments; in particular, we compared the fragmentation spectra for ions of the same specific energy and for ions of the same LET (linear energy transfer). As found previously for iron ions, we found that the RBE (relative biological effectiveness) for DSB production was considerably higher than 1 for all high-LET radiations considered. This is at variance with the results obtainable from experimental data, and it is due to the ability to count the contribution of small fragments. It should be noted that for a given LET this RBE decreases with increasing ion charge, due mainly to the increasing mean energy of secondary electrons. A precise quantification of the DNA initial damage can be of great importance for both radiation protection, particularly in open-space long-term manned missions, and hadrontherapy.
A Reverse Monte Carlo study of H+D Lyman alpha absorption from QSO spectra
Levshakov, S A; Takahara, F
1997-01-01
A new method based on a Reverse Monte Carlo [RMC] technique and aimed at the inverse problem in the analysis of interstellar (intergalactic) absorption lines is presented. The line formation process in chaotic media with a finite correlation length $(l > 0)$ of the stochastic velocity field (mesoturbulence) is considered. This generalizes the standard assumption of completely uncorrelated bulk motions $(l \\equiv 0)$ in the microturbulent approximation which is used for the data analysis up-to-now. It is shown that the RMC method allows to estimate from an observed spectrum the proper physical parameters of the absorbing gas and simultaneously an appropriate structure of the velocity field parallel to the line-of-sight. The application to the analysis of the H+D Ly$\\alpha$ profile is demonstrated using Burles & Tytler [B&T] data for QSO 1009+2956 where the DI Ly$\\alpha$ line is seen at $z_a = 2.504$. The results obtained favor a low D/H ratio in this absorption system, although our upper limit for the ...
Monte Carlo study of the double and super-exchange model with lattice distortion
Energy Technology Data Exchange (ETDEWEB)
Suarez, J R; Vallejo, E; Navarro, O [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-360, 04510 Mexico D. F. (Mexico); Avignon, M, E-mail: jrsuarez@iim.unam.m [Institut Neel, Centre National de la Recherche Scientifique (CNRS) and Universite Joseph Fourier, BP 166, 38042 Grenoble Cedex 9 (France)
2009-05-01
In this work a magneto-elastic phase transition was obtained in a linear chain due to the interplay between magnetism and lattice distortion in a double and super-exchange model. It is considered a linear chain consisting of localized classical spins interacting with itinerant electrons. Due to the double exchange interaction, localized spins tend to align ferromagnetically. This ferromagnetic tendency is expected to be frustrated by anti-ferromagnetic super-exchange interactions between neighbor localized spins. Additionally, lattice parameter is allowed to have small changes, which contributes harmonically to the energy of the system. Phase diagram is obtained as a function of the electron density and the super-exchange interaction using a Monte Carlo minimization. At low super-exchange interaction energy phase transition between electron-full ferromagnetic distorted and electron-empty anti-ferromagnetic undistorted phases occurs. In this case all electrons and lattice distortions were found within the ferromagnetic domain. For high super-exchange interaction energy, phase transition between two site distorted periodic arrangement of independent magnetic polarons ordered anti-ferromagnetically and the electron-empty anti-ferromagnetic undistorted phase was found. For this high interaction energy, Wigner crystallization, lattice distortion and charge distribution inside two-site polarons were obtained.
An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene
Directory of Open Access Journals (Sweden)
Kehua Zhong
2017-07-01
Full Text Available The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.
Hybrid Monte Carlo on Lefschetz Thimbles -- A study of the residual sign problem
Fujii, H; Kato, M; Kikukawa, Y; Komatsu, S; Sano, T
2013-01-01
We consider a hybrid Monte Carlo algorithm which is applicable to lattice theories defined on Lefschetz thimbles. In the algorithm, any point (field configuration) on a thimble is parametrized uniquely by the flow-direction and the flow-time defined at a certain asymptotic region close to the critical point, and it is generated by solving the gradient flow equation downward. The associated complete set of tangent vectors is also generated in the same manner. Molecular dynamics is then formulated as a constrained dynamical system, where the equations of motion with Lagrange multipliers are solved by the second-order constraint-preserving symmetric integrator. The algorithm is tested in the lambda phi^4 model at finite density, by choosing the thimbles associated with the classical vacua for subcritical and supercritical values of chemical potential. For the lattice size L=4, we find that the residual sign factors average to not less than 0.99 and are safely included by reweighting and that the results of the n...
Modeling premartensitic effects in Ni2MnGa: A mean-field and Monte Carlo simulation study
DEFF Research Database (Denmark)
Castan, T.; Vives, E.; Lindgård, Per-Anker
1999-01-01
Carlo simulations. This last technique reveals the crucial importance of fluctuations in pretransitional effects. The results show that a variety of premartensitic effects may appear due to the magnetoelastic coupling. In the mean-held formulation this coupling is quadratic in both the modulation...... such coupling is strong enough to freeze the involved mode phonon. The implication of the results in relation to the available experimental data is discussed.......The degenerate Blume-Emery-Griffiths model for martensitic transformations is extended by including both structural and magnetic degrees of freedom in order to elucidate premartensitic effects. Special attention is paid to the effect of the magnetoelastic coupling in Ni2MnGa. The microscopic model...
Brünger, C; Assaad, F F; Capponi, S; Alet, F; Aristov, D N; Kiselev, M N
2008-01-11
We consider a spin-1/2 ladder with a ferromagnetic rung coupling J perpendicular and inequivalent chains. This model is obtained by a twist (theta) deformation of the ladder and interpolates between the isotropic ladder (theta=0) and the SU(2) ferromagnetic Kondo necklace model (theta = pi). We show that the ground state in the (theta, J perpendicular) plane has a finite string order parameter characterizing the Haldane phase. Twisting the chain introduces a new energy scale, which we interpret in terms of a Suhl-Nakamura interaction. As a consequence we observe a crossover in the scaling of the spin gap at weak coupling from delta/J parallel proportional, variant J perpendicular/J parallel for theta theta c. Those results are obtained on the basis of large scale quantum Monte Carlo calculations.
Itoh, Keiji
2017-02-01
Pulsed neutron diffraction and synchrotron X-ray diffraction measurements were performed on Se100-xTex bulk glasses with x=10, 20, 30 and 40. The coordination numbers obtained from the diffraction results demonstrate that Se and Te atoms are twofold coordinated and the glass structure is formed by the chain network. The three-dimensional structure model for Se60Te40 glass obtained by using reverse Monte Carlo modelling shows that the alternating arrangements of Se and Te atoms compose the major part of the chain clusters but several other fragments such as Sen chains and Te-Te dimers are also present in large numbers. The chain clusters have geometrically disordered forms and the interchain atomic order is different from those in the crystal structures of trigonal Se and trigonal Te.
Meyer, Sebastian; Gianoli, Chiara; Magallanes, Lorena; Kopp, Benedikt; Tessonnier, Thomas; Landry, Guillaume; Dedes, George; Voss, Bernd; Parodi, Katia
2017-02-01
Ion beam therapy offers the possibility of a highly conformal tumor-dose distribution; however, this technique is extremely sensitive to inaccuracies in the treatment procedures. Ambiguities in the conversion of Hounsfield units of the treatment planning x-ray CT to relative stopping power (RSP) can cause uncertainties in the estimated ion range of up to several millimeters. Ion CT (iCT) represents a favorable solution allowing to directly assess the RSP. In this simulation study we investigate the performance of the integration-mode configuration for carbon iCT, in comparison with a single-particle approach under the same set-up. The experimental detector consists of a stack of 61 air-filled parallel-plate ionization chambers, interleaved with 3 mm thick PMMA absorbers. By means of Monte Carlo simulations, this design was applied to acquire iCTs of phantoms of tissue-equivalent materials. An optimization of the acquisition parameters was performed to reduce the dose exposure, and the implications of a reduced absorber thickness were assessed. In order to overcome limitations of integration-mode detection in the presence of lateral tissue heterogeneities a dedicated post-processing method using a linear decomposition of the detector signal was developed and its performance was compared to the list-mode acquisition. For the current set-up, the phantom dose could be reduced to below 30 mGy with only minor image quality degradation. By using the decomposition method a correct identification of the components and a RSP accuracy improvement of around 2.0% was obtained. The comparison of integration- and list-mode indicated a slightly better image quality of the latter, with an average median RSP error below 1.8% and 1.0%, respectively. With a decreased absorber thickness a reduced RSP error was observed. Overall, these findings support the potential of iCT for low dose RSP estimation, showing that integration-mode detectors with dedicated post-processing strategies
Validation of a GPU-based Monte Carlo code (gPMC) for proton radiation therapy: clinical cases study
Giantsoudi, Drosoula; Schuemann, Jan; Jia, Xun; Dowdell, Stephen; Jiang, Steve; Paganetti, Harald
2015-03-01
Monte Carlo (MC) methods are recognized as the gold-standard for dose calculation, however they have not replaced analytical methods up to now due to their lengthy calculation times. GPU-based applications allow MC dose calculations to be performed on time scales comparable to conventional analytical algorithms. This study focuses on validating our GPU-based MC code for proton dose calculation (gPMC) using an experimentally validated multi-purpose MC code (TOPAS) and compare their performance for clinical patient cases. Clinical cases from five treatment sites were selected covering the full range from very homogeneous patient geometries (liver) to patients with high geometrical complexity (air cavities and density heterogeneities in head-and-neck and lung patients) and from short beam range (breast) to large beam range (prostate). Both gPMC and TOPAS were used to calculate 3D dose distributions for all patients. Comparisons were performed based on target coverage indices (mean dose, V95, D98, D50, D02) and gamma index distributions. Dosimetric indices differed less than 2% between TOPAS and gPMC dose distributions for most cases. Gamma index analysis with 1%/1 mm criterion resulted in a passing rate of more than 94% of all patient voxels receiving more than 10% of the mean target dose, for all patients except for prostate cases. Although clinically insignificant, gPMC resulted in systematic underestimation of target dose for prostate cases by 1-2% compared to TOPAS. Correspondingly the gamma index analysis with 1%/1 mm criterion failed for most beams for this site, while for 2%/1 mm criterion passing rates of more than 94.6% of all patient voxels were observed. For the same initial number of simulated particles, calculation time for a single beam for a typical head and neck patient plan decreased from 4 CPU hours per million particles (2.8-2.9 GHz Intel X5600) for TOPAS to 2.4 s per million particles (NVIDIA TESLA C2075) for gPMC. Excellent agreement was
Ortigão, C
2004-01-01
A reliable Monte Carlo simulation study is of significance importance to evaluate the performance of a gamma-ray detector and the search for compromises between spatial resolution, sensitivity and energy resolution. The development of a simulation package for a new compact gamma camera based on GEANT3 is described in this report. This simulation takes into account the interaction of gamma-rays in the crystal, the production and transport of scintillation photons and allows an accurate radiation transport description of photon attenuation in high-Z collimators, for SPECT applications. In order to achieve the best setup configuration different detector arrangements were explored, namely different scintillation crystals, coatings, reflector properties and polishing types. The conventional detector system, based on PMT light readout, was compared with an HPD system. Different collimators were studied for high resolution applications with compact gamma-cameras.
Wang, Wei; Chen, Dong-dong; Lv, Dan; Liu, Jin-ping; Li, Qi; Peng, Zhou
2017-09-01
The Monte Carlo method has been used to study the magnetic and thermodynamic properties of a hexagonal ferrimagnetic Ising nanoparticle with spin-3/2 inner core surrounded by spin-1 surface shell layers. The effects of exchange couplings and crystal-fields on the compensation behaviors and critical phenomena of the system have been investigated in detail. Many types of the magnetization curves have been found, depending on the competitions among the exchange couplings, the crystal-fields and the temperature. The phase diagrams for different exchange couplings and crystal-fields have been also obtained. In Particular, we have discovered the double and triple hysteresis loops for certain physical parameters in the present system. An excellent agreement has been achieved from the comparison between our results and the previous studies.
He, Xiang; Chen, Zhao-Xu
2016-05-01
We studied the thermal-stability of supported Au nanoparticles on the substrates of different binding strength to gold by Monte Carlo simulations. It has been revealed that the stable Au morphology is determined by the temperature and the binding strength. When heated on the strongly-binding substrates, the Au nanoparticles would wet the substrate completely and form monolayer. The stable Au layered structure of few layers can be formed by the incomplete wetting of clusters on the intermediate-binding substrates. The simulation results are in good agreement with pertinent experimental and theoretical results. Based on the simulation results and experimental observations, we find the strong linkage between the top edge sites and the activity TOF of low-temperature CO oxidation. We conclude that the top edges sites of Au layered structures are possible reactive sites. This study may provide new perspective for controlling morphology and understanding catalytic activity of supported metallic clusters.
Chow, James C L; Grigorov, G N
2009-04-29
This study investigates the dosimetric dependence of the dimension of a lead (Pb) layer for shielding using clinical electron beams with different energies. Monte Carlo simulations were used to generate phase space files of the 4, 9 and 16 MeV electron beams produced by a Varian 21 EX linear accelerator using the EGSnrc-based BEAMnrc code, and validated by measurements using films. Pb layers with different thicknesses (2, 4, 6 and 8 mm) and diameters (2.5, 3, 3.5 and 4 cm) were placed at the center of an electron field on a Solid Water phantom. Beam profiles were determined at the depth of maximum dose (d(m)) using Monte Carlo simulations. The line doses under the Pb layer at d(m) including the penumbra at the edge of the layer and relative dose at the central beam axis (CAX) were studied with varying thickness and diameter of the layer. It is found that 2 mm of Pb layer is adequate to provide 5 half value layer (HVL) attenuation for the 4 MeV electron beams, and the beam profiles at dm under the Pb layer depend on the diameter but the thickness of the Pb. However, for the 9 and 16 MeV electron beams, the relative dose at the CAX and dm depends on both the thickness and diameter of the Pb layer. For 8 mm thickness of Pb, 4 and 5 HVL attenuation of electron beams with energies of 9 and 16 MeV can be achieved at d(m), respectively. Moreover, the beam profile under the Pb layer at dm depends on (1) the penumbra region at the edge of the Pb layer, (2) the beam attenuation varying with the thickness of the Pb layer, (3) the electron side scatter contributing to the CAX under the Pb layer, and (4) the photon contamination produced by the Pb layer. A parameter called "shielding area factor", defined as the ratio of the length between two points of 50% relative doses in the beam profile at dm to the diameter of the Pb layer, is suggested to the radiation oncology staff to predict the required size and thickness of Pb for shielding a target with known dimension at d(m). The
:,; Bi, X J; Chen, D; Chen, W Y; Cui, S W; Danzengluobu,; Ding, L K; Ding, X H; Feng, C F; Feng, Zhaoyang; Feng, Z Y; Gou, Q B; Guo, H W; Guo, Y Q; He, H H; He, Z T; Hibino, K; Hotta, N; Hu, Haibing; Hu, H B; Huang, J; Li, W J; Jia, H Y; Jiang, L; Kajino, F; Kasahara, K; Katayose, Y; Kato, C; Kawata, K; Labaciren,; Le, G M; Li, A F; Liu, C; Liu, J S; Lu, H; Meng, X R; Mizutani, K; Munakata, K; Nanjo, H; Nishizawa, M; Ohnishi, M; Ohta, I; Ozawa, S; Qian, X L; Qu, X B; Saito, T; Saito, T Y; Sakata, M; Sako, T K; Shao, J; Shibata, M; Shiomi, A; Shirai, T; Sugimoto, H; Takita, M; Tan, Y H; Tateyama, N; Torii, S; Tsuchiya, H; Udo, S; Wang, H; Wu, H R; Xue, L; Yamamoto, Y; Yang, Z; Yasue, S; Yuan, A F; Yuda, T; Zhai, L M; Zhang, H M; Zhang, J L; Zhang, X Y; Zhang, Y; Zhang, Yi; Zhang, Ying; Zhaxisangzhu,; Zhou, X X
2013-01-01
A new hybrid experiment has been started by AS{\\gamma} experiment at Tibet, China, since August 2011, which consists of a low threshold burst-detector-grid (YAC-II, Yangbajing Air shower Core array), the Tibet air-shower array (Tibet-III) and a large underground water Cherenkov muon detector (MD). In this paper, the capability of the measurement of the chemical components (proton, helium and iron) with use of the (Tibet-III+YAC-II) is investigated by means of an extensive Monte Carlo simulation in which the secondary particles are propagated through the (Tibet-III+YAC-II) array and an artificial neural network (ANN) method is applied for the primary mass separation. Our simulation shows that the new installation is powerful to study the chemical compositions, in particular, to obtain the primary energy spectrum of the major component at the knee.
Sadi, Toufik; Kelsall, Robert W.
2010-03-01
Self-heating effects are investigated in silicon-on-insulator (SOI), silicon-germanium-on-insulator (SGOI), and strained-silicon-directly-on-insulator (SSDOI) metal-oxide field-effect transistors (MOSFETs), using a Monte Carlo simulator self-consistently coupled with the solution of the heat diffusion equation. Although the influence of thermal effects is in general higher in these structures, as compared to bulk Si MOSFETs, its impact is much more important in SGOI and SSDOI FET structures incorporating ultrathin Si channels, with SGOI FETs giving the worst thermal performance. A study of the dependence of the extent of self-heating on the buried-oxide thickness is also performed, showing that this parameter is important in designing SOI structures with better thermal management.
Energy Technology Data Exchange (ETDEWEB)
Lee, Taewoong; Lee, Hyounggun; Lee, Wonho, E-mail: wonhol@korea.ac.kr
2015-10-21
This study evaluated the use of Compton imaging technology to monitor prompt gamma rays emitted by {sup 10}B in boron neutron capture therapy (BNCT) applied to a computerized human phantom. The Monte Carlo method, including particle-tracking techniques, was used for simulation. The distribution of prompt gamma rays emitted by the phantom during irradiation with neutron beams is closely associated with the distribution of the boron in the phantom. Maximum likelihood expectation maximization (MLEM) method was applied to the information obtained from the detected prompt gamma rays to reconstruct the distribution of the tumor including the boron uptake regions (BURs). The reconstructed Compton images of the prompt gamma rays were combined with the cross-sectional images of the human phantom. Quantitative analysis of the intensity curves showed that all combined images matched the predetermined conditions of the simulation. The tumors including the BURs were distinguishable if they were more than 2 cm apart.
Monte Carlo and nonlinearities
Dauchet, Jérémi; Blanco, Stéphane; Caliot, Cyril; Charon, Julien; Coustet, Christophe; Hafi, Mouna El; Eymet, Vincent; Farges, Olivier; Forest, Vincent; Fournier, Richard; Galtier, Mathieu; Gautrais, Jacques; Khuong, Anaïs; Pelissier, Lionel; Piaud, Benjamin; Roger, Maxime; Terrée, Guillaume; Weitz, Sebastian
2016-01-01
The Monte Carlo method is widely used to numerically predict systems behaviour. However, its powerful incremental design assumes a strong premise which has severely limited application so far: the estimation process must combine linearly over dimensions. Here we show that this premise can be alleviated by projecting nonlinearities on a polynomial basis and increasing the configuration-space dimension. Considering phytoplankton growth in light-limited environments, radiative transfer in planetary atmospheres, electromagnetic scattering by particles and concentrated-solar-power-plant productions, we prove the real world usability of this advance on four test-cases that were so far regarded as impracticable by Monte Carlo approaches. We also illustrate an outstanding feature of our method when applied to sharp problems with interacting particles: handling rare events is now straightforward. Overall, our extension preserves the features that made the method popular: addressing nonlinearities does not compromise o...
Persson, Rasmus; Nordholm, Sture; Perlovich, German; Lindfors, Lennart
2011-03-31
A computational method of predicting the effects of the metastability of drug solutions is sought. A simple extension of our in silicio approach to thermodynamic drug solubility is tested on the drug bicalutamide for which we performed vapor pressure measurements complementing earlier measurements of aqueous solubility and crystal-water interfacial tension. The free energy of formation of an N-cluster of the drug molecule is estimated semiempirically by use of an Einstein model of the crystal in which experiment supplies the crystal structure, enthalpy of sublimation, and Einstein frequency of vibration. The rigid drug clusters with N from 2 to 14 are extracted from the bulk crystal by minimization of either cluster energy or radius of gyration. The free energy of hydration is estimated by Monte Carlo simulation combined with simplified response theory based on the OPLS-AA/COMPASS force field for the drug-water interaction and the TIP4P water model. The results have been interpreted in terms of an apparent crystal-water interfacial tension according to classical nucleation theory. The energy-minimal and radius of gyration-minimal clusters seem to give very similar crystal-water interfacial tensions for both the monoclinic and the triclinic polymorph. The interfacial tension of the monoclinic polymorph is significantly higher (by around 20%) than that of the triclinic polymorph in accordance with experiment. For the triclinic polymorph a substantial overestimation of the interfacial tension compared to estimates from crystal nucleation experiments is found, mitigated somewhat by an empirical scaling of the simulated binding energies and free energies of hydration.
Shirazi, Mahdi; Elliott, Simon D
2014-01-30
To describe the atomic layer deposition (ALD) reactions of HfO2 from Hf(N(CH3)2)4 and H2O, a three-dimensional on-lattice kinetic Monte-Carlo model is developed. In this model, all atomistic reaction pathways in density functional theory (DFT) are implemented as reaction events on the lattice. This contains all steps, from the early stage of adsorption of each ALD precursor, kinetics of the surface protons, interaction between the remaining precursors (steric effect), influence of remaining fragments on adsorption sites (blocking), densification of each ALD precursor, migration of each ALD precursors, and cooperation between the remaining precursors to adsorb H2O (cooperative effect). The essential chemistry of the ALD reactions depends on the local environment at the surface. The coordination number and a neighbor list are used to implement the dependencies. The validity and necessity of the proposed reaction pathways are statistically established at the mesoscale. The formation of one monolayer of precursor fragments is shown at the end of the metal pulse. Adsorption and dissociation of the H2O precursor onto that layer is described, leading to the delivery of oxygen and protons to the surface during the H2O pulse. Through these processes, the remaining precursor fragments desorb from the surface, leaving the surface with bulk-like and OH-terminated HfO2, ready for the next cycle. The migration of the low coordinated remaining precursor fragments is also proposed. This process introduces a slow reordering motion (crawling) at the mesoscale, leading to the smooth and conformal thin film that is characteristic of ALD.
Interactions between ring polymers in dilute solution studied by Monte Carlo simulation
Suzuki, Jiro; Takano, Atsushi; Matsushita, Yushu
2015-01-01
The second virial coefficient, A2, for trivial-ring polymers in dilute condition was estimated from a Metropolis Monte Carlo (MC) simulation, and the temperature dependence of A2 has been discussed with their Flory's scaling exponent, ν, in Rg ∝ Nν, where Rg is radius of gyration of a polymer molecule. A limited but not too small number of polymer molecules were employed in the simulation, and the A2 values at various temperatures were calculated from the molecular density fluctuation in the solution. In the simulation, the topology of ring polymers was kept, since chain crossing was prohibited. The excluded volume effects can be screened by the attractive force between segments, which depends on the temperature, Tα, defined in the Metropolis MC method. Linear and trivial-ring polymers have the ν value of 1/2 at Tα = 10.605 and 10.504. At Tα = 10.504, the excluded volume effects are screened by the attractive force generated between segments in a ring polymer, but the A2 value for ring polymers is positive. Thus, the temperature at A2 = 0 for a ring polymer is lower than that at ν = 1/2, and this fact can be explained with the following two reasons. (a) Rg value for a ring polymer is much smaller than that for a linear polymer at the same temperature and molecular weight, where interpenetration of a ring polymer chain into neighboring chains is apparently less than a linear chain. (b) The conformation of trivial rings can be statistically described as a closed random walk at ν = 1/2, but their topologies are kept, being produced topological constraints, which strongly relate not only to the long-distance interaction between segments in a molecule but also the inter-molecular interaction.
Lu, Shih-I.
2004-02-01
This article accesses the performance of the Ornstein-Uhlenbeck diffusion quantum Monte Carlo with regard to the calculation of molecular geometries and harmonic frequencies of H2, LiH, HF, Li2, LiF, CO, N2, and F2 molecules. A comparison of the results for the eight first-row diatomic molecules from experiments, CCSD(T)/6-311G(3df,3pd) and CCSD(T)/cc-pV5Z levels of theory as well as our work is given. The results presented show that quantum Monte Carlo is becoming powerful tools for ab initio electronic structure calculations.
Energy Technology Data Exchange (ETDEWEB)
Lee, Choonsik [Department of Nuclear and Radiological Engineering, University of Florida, Gainesville, FL 32611-8300 (United States)]. E-mail: choonsiklee@gmail.com; Lee, Choonik [Anderson Cancer Center Orlando, Orlando, FL 32806 (United States); Lee, Jai-Ki [Department of Nulcear Engineering, Hanyang University, Haengdang, Sungdong 133-791 (Korea, Republic of)
2007-05-15
International Commission on Radiological Protection (ICRP) reported comprehensive dose conversion coefficients for adult population, which is exposed to external photon sources in the Publication 74. However, those quantities were calculated from so-called stylized (or mathematical) phantoms composed of simplified mathematical surface equations so that the discrepancy between the phantoms and real human anatomy has been investigated by several authors using Caucasian-based voxel phantoms. To address anatomical and racial limitations of the stylized phantoms, several Asian-based voxel phantoms have been developed by Korean and Japanese investigators, independently. In the current study, photon dose conversion coefficients of ICRP 74 were compared with those from a total of five Asian-based male voxel phantoms, whose body dimensions were almost identical. Those of representative radio-sensitive organs (testes, red bone marrow, colon, lungs, and stomach), and effective dose conversion coefficients were obtained for comparison. Even though organ doses for testes, colon and lungs, and effective doses from ICRP 74 agreed well with those from Asian voxel phantoms within 10%, absorbed doses for red bone marrow and stomach showed significant discrepancies up to 30% which was mainly attributed to difference of phantom description between stylized and voxel phantoms. This study showed that the ICRP 74 dosimetry data, which have been reported to be unrealistic compared to those from Caucasian-based voxel phantoms, are also not appropriate for Asian population.
Lectures on Monte Carlo methods
Madras, Neal
2001-01-01
Monte Carlo methods form an experimental branch of mathematics that employs simulations driven by random number generators. These methods are often used when others fail, since they are much less sensitive to the "curse of dimensionality", which plagues deterministic methods in problems with a large number of variables. Monte Carlo methods are used in many fields: mathematics, statistics, physics, chemistry, finance, computer science, and biology, for instance. This book is an introduction to Monte Carlo methods for anyone who would like to use these methods to study various kinds of mathemati
Energy Technology Data Exchange (ETDEWEB)
Salmon, Octavio D.R., E-mail: octaviors@gmail.com [Departamento de Física, Universidade Federal do Amazonas, 3000, Japiim, 69077-000 Manaus-AM (Brazil); Neto, Minos A., E-mail: minosneto@pq.cnpq.br [Departamento de Física, Universidade Federal do Amazonas, 3000, Japiim, 69077-000 Manaus-AM (Brazil); Viana, J. Roberto, E-mail: vianafisica@bol.com.br [Departamento de Física, Universidade Federal do Amazonas, 3000, Japiim, 69077-000 Manaus-AM (Brazil); Padilha, Igor T., E-mail: igorfis@ufam.edu.br [Departamento de Física, Universidade Federal do Amazonas, 3000, Japiim, 69077-000 Manaus-AM (Brazil); Sousa, J. Ricardo de, E-mail: jsousa@ufam.edu.br [Departamento de Física, Universidade Federal do Amazonas, 3000, Japiim, 69077-000 Manaus-AM (Brazil); National Institute of Science and Technology for Complex Systems, 3000, Japiim, 69077-000 Manaus-AM (Brazil)
2013-11-01
The phase transition of the three-dimensional spatially anisotropic Ising antiferromagnetic model in the presence of an uniform longitudinal magnetic field H is studied by using the traditional Monte Carlo (MC) simulation for sizes L=16, 32 and 64. The model consists of ferromagnetic interactions J{sub z}=λ{sub 2}J{sub x} in the x(z) direction and antiferromagnetic interactions J{sub y}=λ{sub 1}J{sub x} in the y direction (Ising superantiferromagnetic). For the particular case λ{sub 1}=λ{sub 2}=1 we obtain the phase diagram in the T–H plane. Was observed first- and second-order transitions in the low and high temperature limits, respectively, with the presence of a tricritical point.
Mars14 Monte Carlo simulation for the shielding studies of the J-PARC 3 GeV ring.
Nakao, Noriaki; Mokhov, Nikolai; Yamamoto, Kazami; Irie, Yoshiro; Drozhdin, Alexander
2005-01-01
MARS14 Monte Carlo simulations were performed for collimation and shielding studies of the J-PARC 3 GeV synchrotron ring. The beam line module locations in the 348.3 m ring and the curved tunnel sections were described by the 'MAD-MARS beam line builder' tool. A 400 MeV proton beam loss distribution, calculated with the STRUCT code, was used as a 4 kW source term in the collimator region, with 1 kW source terms in the injection and extraction regions at 400 MeV and 3 GeV, respectively. Deep penetration calculations were carried out with good statistics using a newly developed three-dimensional multi-layer technique. Prompt dose-rate distributions were calculated inside and outside the concrete and soil shield up to the ground level. Using the calculation results obtained thus, an effective shielding design was made.
Energy Technology Data Exchange (ETDEWEB)
Fongang, Bernard [Departement PEC, Institut des Molecules et Materiaux du Mans, UMR CNRS 6283, LUNAM Universite du Maine, 72085 Le Mans, Cedex 9 (France); Laboratoire de Sciences des Materiaux, Departement de Physique, Universite de Yaounde i, BP 812 Yaounde (Cameroon); Labaye, Yvan [Departement PEC, Institut des Molecules et Materiaux du Mans, UMR CNRS 6283, LUNAM Universite du Maine, 72085 Le Mans, Cedex 9 (France); Calvayrac, Florent, E-mail: Florent.Calvayrac@univ-lemans.fr [Departement PEC, Institut des Molecules et Materiaux du Mans, UMR CNRS 6283, LUNAM Universite du Maine, 72085 Le Mans, Cedex 9 (France); Zekeng, Serge [Laboratoire de Sciences des Materiaux, Departement de Physique, Universite de Yaounde i, BP 812 Yaounde (Cameroon); Greneche, Jean-Marc [Departement PEC, Institut des Molecules et Materiaux du Mans, UMR CNRS 6283, LUNAM Universite du Maine, 72085 Le Mans, Cedex 9 (France)
2012-11-15
We present a numerical study of the magnetic structure of nanostructured iron fluoride, using the Monte Carlo Metropolis simulated annealing technique and a classical Heisenberg Hamiltonian with superexchange angle dependent interactions. The parameters are adjusted on experimental results, and the atomic structure and topology taken from a previous atomistic model of grain boundaries in the same system. We find perfect antiferromagnetic crystalline grains and a disordered magnetic configuration (speromagnetic) at the grain boundary, in agreement with experimental features. Both the lowest magnetic energy and the rate of magnetic frustration are found to be dependent on the relative disorientation of crystalline grains, i.e. on the cationic topology. We conclude on possible extensions of the model.
Li, Zixiang; Yao, Hong; Wang, Fa; Lee, Dung-Hai
Superconductivity is an emergent phenomena in the sense that the energy scale at which Cooper pairs form is generically much lower than the bare energy scale, namely the electron kinetic energy bandwidth. Addressing the mechanism of Cooper pairing amounts to finding out the effective interaction (or the renormalized interaction) that operates at the low energies. Finding such interaction from the bare microscopic Hamiltonian has not been possible for strong correlated superconductors such as the copper-oxide high temperature superconductor. In fact even one is given the effective interaction, determining its implied electronic instabilities without making any approximation has been a formidable task. Here, we perform sign-free quantum Monte-Carlo simulations to study the antiferromagnetic, superconducting, and the charge density wave instabilities which are ubiquitous in both electron and hole doped cuprates. Our result suggests only after including both the nematic and antiferromagnetic fluctuation, are the observed properties associated with these instabilities reproduced by the theory.
Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides.
Kita, Yukiumi; Maezono, Ryo; Tachikawa, Masanori; Towler, Mike D; Needs, Richard J
2011-08-07
Quantum Monte Carlo methods are used to investigate the binding of a positron to the alkali-metal hydrides, XH (X = Na and K). We obtain positron affinities for the NaH and KH molecules of 1.422(10) eV and 2.051(39) eV, respectively. These are considerably larger than the previous results of 1.035 eV and 1.273 eV obtained from multireference single- and double-excitation configuration interaction calculations. Together with our previous results for [LiH;e(+)] [Y. Kita et al., J. Chem. Phys. 131, 134310 (2009)], our study confirms the strong correlation between the positron affinity and dipole moment of alkali-metal hydrides.
Institute of Scientific and Technical Information of China (English)
Dong-qun Xin; Cheng-xu He; Xue-hai Gong; Hao Wang; Li Meng; Guang Ma; Peng-fei Hou; Wen-kang Zhang
2016-01-01
The selective abnormal growth of Goss grains in magnetic sheets of Fe-3%Si (grade Hi-B) induced by second-phase particles (AlN and MnS) was studied using a modified Monte Carlo Potts model. The starting microstructures for the simulations were generated from electron backscatter diffraction (EBSD) orientation imaging maps of recrystallized samples. In the simulation, second-phase particles were assumed to be randomly distributed in the initial microstructures and the Zener drag effect of particles on Goss grain boundaries was as-sumed to be selectively invalid because of the unique properties of Goss grain boundaries. The simulation results suggest that normal growth of the matrix grains stagnates because of the pinning effect of particles on their boundaries. During the onset of abnormal grain growth, some Goss grains with concave boundaries in the initial microstructure grow fast abnormally and other Goss grains with convex boundaries shrink and eventually disappear.
Xin, Dong-qun; He, Cheng-xu; Gong, Xue-hai; Wang, Hao; Meng, Li; Ma, Guang; Hou, Peng-fei; Zhang, Wen-kang
2016-12-01
The selective abnormal growth of Goss grains in magnetic sheets of Fe-3%Si (grade Hi-B) induced by second-phase particles (AlN and MnS) was studied using a modified Monte Carlo Potts model. The starting microstructures for the simulations were generated from electron backscatter diffraction (EBSD) orientation imaging maps of recrystallized samples. In the simulation, second-phase particles were assumed to be randomly distributed in the initial microstructures and the Zener drag effect of particles on Goss grain boundaries was assumed to be selectively invalid because of the unique properties of Goss grain boundaries. The simulation results suggest that normal growth of the matrix grains stagnates because of the pinning effect of particles on their boundaries. During the onset of abnormal grain growth, some Goss grains with concave boundaries in the initial microstructure grow fast abnormally and other Goss grains with convex boundaries shrink and eventually disappear.
Ancora, Daniele; Zacharopoulos, Athanasios; Ripoll, Jorge; Zacharakis, Giannis
2015-07-01
One of the major challenges within Optical Imaging, photon propagation through clear layers embedded between scattering tissues, can be now efficiently modelled in real-time thanks to the Monte Carlo approach based on GPU. Because of its nature, the photon propagation problem can be very easily parallelized and ran on low cost hardware, avoiding the need for expensive Super Computers. A comparison between Diffusion and MC photon propagation theory is presented in this work with application to neuroimaging, investigating low scattering regions in a mouse-like phantom. Regions such as the Cerebral Spinal Fluid, are currently not taken into account in the classical computational models because of the impossibility to accurately simulate light propagation using fast Diffusive Equation approaches, leading to inaccuracies during the reconstruction process. The goal of the study presented here, is to reduce and further improve the computation accuracy of the reconstructed solution in a highly realistic scenario in the case of neuroimaging in preclinical mouse models.
Radiation Protection Studies for Medical Particle Accelerators using Fluka Monte Carlo Code.
Infantino, Angelo; Cicoria, Gianfranco; Lucconi, Giulia; Pancaldi, Davide; Vichi, Sara; Zagni, Federico; Mostacci, Domiziano; Marengo, Mario
2017-04-01
Radiation protection (RP) in the use of medical cyclotrons involves many aspects both in the routine use and for the decommissioning of a site. Guidelines for site planning and installation, as well as for RP assessment, are given in international documents; however, the latter typically offer analytic methods of calculation of shielding and materials activation, in approximate or idealised geometry set-ups. The availability of Monte Carlo (MC) codes with accurate up-to-date libraries for transport and interaction of neutrons and charged particles at energies below 250 MeV, together with the continuously increasing power of modern computers, makes the systematic use of simulations with realistic geometries possible, yielding equipment and site-specific evaluation of the source terms, shielding requirements and all quantities relevant to RP at the same time. In this work, the well-known FLUKA MC code was used to simulate different aspects of RP in the use of biomedical accelerators, particularly for the production of medical radioisotopes. In the context of the Young Professionals Award, held at the IRPA 14 conference, only a part of the complete work is presented. In particular, the simulation of the GE PETtrace cyclotron (16.5 MeV) installed at S. Orsola-Malpighi University Hospital evaluated the effective dose distribution around the equipment; the effective number of neutrons produced per incident proton and their spectral distribution; the activation of the structure of the cyclotron and the vault walls; the activation of the ambient air, in particular the production of 41Ar. The simulations were validated, in terms of physical and transport parameters to be used at the energy range of interest, through an extensive measurement campaign of the neutron environmental dose equivalent using a rem-counter and TLD dosemeters. The validated model was then used in the design and the licensing request of a new Positron Emission Tomography facility. © The Author 2016
Wetting transition in the two-dimensional Blume-Capel model: A Monte Carlo study
Albano, Ezequiel V.; Binder, Kurt
2012-06-01
The wetting transition of the Blume-Capel model is studied by a finite-size scaling analysis of L×M lattices where competing boundary fields ±H1 act on the first or last row of the L rows in the strip, respectively. We show that using the appropriate anisotropic version of finite-size scaling, critical wetting in d=2 is equivalent to a “bulk” critical phenomenon with exponents α=-1, β=0, and γ=3. These concepts are also verified for the Ising model. For the Blume-Capel model, it is found that the field strength H1c(T) where critical wetting occurs goes to zero when the bulk second-order transition is approached, while H1c(T) stays nonzero in the region where in the bulk a first-order transition from the ordered phase, with nonzero spontaneous magnetization, to the disordered phase occurs. Interfaces between coexisting phases then show interfacial enrichment of a layer of the disordered phase which exhibits in the second-order case a finite thickness only. A tentative discussion of the scaling behavior of the wetting phase diagram near the tricritical point is also given.
Studies of vector boson transverse momentum simulation in Monte Carlo event generators
The ATLAS collaboration
2011-01-01
We present studies of event generator behaviours regarding vector boson production characteristics, in particular the transverse momentum, pT, of the $Z$ boson as measured by ATLAS, for discussion at the LPCC working group meeting on precision electroweak physics at the LHC. The results discussed focus on the poor descriptions of ATLAS $W$ and $Z$ pT spectra by the ATLAS AUET2B LO** tune of PYTHIA6, and by the shower-matched NLO generator combination POWHEG+PYTHIA6. We show that both standalone PYTHIA6 and POWHEG can be made to describe the Sudakov peak of the ATLAS $Z$ pT distribution by tuning of the PYTHIA parton shower -- different approaches are required in each case. Comparisons of other NLO generators to the $Z$ pT data are also shown.
Bayoumi, T A; Reda, S M; Saleh, H M
2012-01-01
Radioactive waste generated from the nuclear applications should be properly isolated by a suitable containment system such as, multi-barrier container. The present study aims to evaluate the isolation capacity of a new multi-barrier container made from cement and clay and including borate waste materials. These wastes were spiked by (137)Cs and (60)Co radionuclides to simulate that waste generated from the primary cooling circuit of pressurized water reactors. Leaching of both radionuclides in ground water was followed and calculated during ten years. Monte Carlo (MCNP5) simulations computed the photon flux distribution of the multi-barrier container, including radioactive borate waste of specific activity 11.22KBq/g and 4.18KBq/g for (137)Cs and (60)Co, respectively, at different periods of 0, 15.1, 30.2 and 302 years. The average total flux for 100cm radius of spherical cell was 0.192photon/cm(2) at initial time and 2.73×10(-4)photon/cm(2) after 302 years. Maximum waste activity keeping the surface radiation dose within the permissible level was calculated and found to be 56KBq/g with attenuation factors of 0.73cm(-1) and 0.6cm(-1) for cement and clay, respectively. The average total flux was 1.37×10(-3)photon/cm(2) after 302 years. Monte Carlo simulations revealed that the proposed multi-barrier container is safe enough during transportation, evacuation or rearrangement in the disposal site for more than 300 years. Copyright © 2011 Elsevier Ltd. All rights reserved.
Zagrebin, M. A.; Sokolovskiy, V. V.; Buchelnikov, V. D.
2016-09-01
Structural, magnetic and electronic properties of stoichiometric Co2 YZ Heusler alloys (Y = Cr, Fe, Mn and Z = Al, Si, Ge) have been studied by means of ab initio calculations and Monte Carlo simulations. The investigations were performed in dependence on different levels of approximations in DFT (FP and ASA modes, as well as GGA and GGA + U schemes) and external pressure. It is shown that in the case of the GGA scheme the half-metallic behavior is clearly observed for compounds containing Cr and Mn transition metals, while Co2FeZ alloys demonstrate the pseudo half-metallic behavior. It is demonstrated that an applied pressure and an account of Coulomb repulsion (U) lead to the stabilization of the half-metallic nature for Co2 YZ alloys. The strongest ferromagnetic inter-sublattice (Co-Y) interactions together with intra-sublattice (Co-Co and Y-Y) interactions explain the high values of the Curie temperature obtained by Monte Carlo simulations using the Heisenberg model. It is observed that a decrease in valence electrons of Y atoms (i.e. Fe substitution by Mn and Cr) leads to the weakening of the exchange interactions and to the reduction of the Curie temperature. Besides, in the case of the FP mode Curie temperatures were found in a good agreement with available experimental and theoretical data, where the latter were obtained by applying the empirical relation between the Curie temperature and the total magnetic moment.
Contesting the “Nature” Of Conformity: What Milgram and Zimbardo's Studies Really Show
Haslam, S. Alexander; Reicher, Stephen. D.
2012-01-01
Understanding of the psychology of tyranny is dominated by classic studies from the 1960s and 1970s: Milgram's research on obedience to authority and Zimbardo's Stanford Prison Experiment. Supporting popular notions of the banality of evil, this research has been taken to show that people conform passively and unthinkingly to both the instructions and the roles that authorities provide, however malevolent these may be. Recently, though, this consensus has been challenged by empirical work informed by social identity theorizing. This suggests that individuals' willingness to follow authorities is conditional on identification with the authority in question and an associated belief that the authority is right. PMID:23185132
Larsen, Andreas
2013-01-01
In 2007 the ventilation system of CNGS failed and investigations showed that the failure was due to Single Event Upset (SEU). Since then there has been increased interest in studies of neutron flux, that can potentially cause SEU. Two Medipix detectors have previously been installed in the CMS cavern on a test basis and have shown to work as intended[1]. More Medipix detectors will be installed to provide high resolution measurements of the particle flux in the vicinity of the CMS, focusing on measurements of the neutron flux. The measurements will provide an important basis to know what precautions to take to avoid another failure due to SEU. The measurements will also constitute a valuably reference to the FLUKA simulations of the general flux in the CMS cavern, that can potentially lead to important corrections of the simulations. Furthermore, measurements from the Medipix detectors will act as a cross check on the hadronic forward detector radiation monitoring system (HF radmon). Bonnos spheres are alread...
Monte Carlo study of the Ising ferromagnet on the site-diluted triangular lattice
Najafi, M. N.
2016-01-01
In this paper we consider the Ising model on the triangular percolation lattice and analyze its geometrical interfaces and spin clusters. The (site) percolation lattice is tuned by the occupancy parameter p which is the probability that a site is magnetic. Some statistical observables are studied in terms of temperature (T) and p. We find two separate (second order) transition lines, namely magnetic and percolation transition lines. The finite size analysis shows that the magnetic transition line is a critical one with varying exponents, having its root in the fact that the line is composed of individual critical points, or that a cross-over occurs between two (UV and IR) fixed points. For the percolation transition line however the exponents seem to be identical. Schramm-Loewner evolution (SLE) is employed to address the problem of conformal invariance at the points on the magnetic transition line. We find that at p ≃ 0.9 the model is described by κ ≃ 4 whose corresponding central charge is maximum with respect to the others.
Development of Momentum Conserving Monte Carlo Simulation Code for ECCD Study in Helical Plasmas
Directory of Open Access Journals (Sweden)
Murakami S.
2015-01-01
Full Text Available Parallel momentum conserving collision model is developed for GNET code, in which a linearized drift kinetic equation is solved in the five dimensional phase-space to study the electron cyclotron current drive (ECCD in helical plasmas. In order to conserve the parallel momentum, we introduce a field particle collision term in addition to the test particle collision term. Two types of the field particle collision term are considered. One is the high speed limit model, where the momentum conserving term does not depend on the velocity of the background plasma and can be expressed in a simple form. The other is the velocity dependent model, which is derived from the Fokker–Planck collision term directly. In the velocity dependent model the field particle operator can be expressed using Legendre polynominals and, introducing the Rosenbluth potential, we derive the field particle term for each Legendre polynominals. In the GNET code, we introduce an iterative process to implement the momentum conserving collision operator. The high speed limit model is applied to the ECCD simulation of the heliotron-J plasma. The simulation results show a good conservation of the momentum with the iterative scheme.
Development of Momentum Conserving Monte Carlo Simulation Code for ECCD Study in Helical Plasmas
Murakami, S.; Hasegawa, S.; Moriya, Y.
2015-03-01
Parallel momentum conserving collision model is developed for GNET code, in which a linearized drift kinetic equation is solved in the five dimensional phase-space to study the electron cyclotron current drive (ECCD) in helical plasmas. In order to conserve the parallel momentum, we introduce a field particle collision term in addition to the test particle collision term. Two types of the field particle collision term are considered. One is the high speed limit model, where the momentum conserving term does not depend on the velocity of the background plasma and can be expressed in a simple form. The other is the velocity dependent model, which is derived from the Fokker-Planck collision term directly. In the velocity dependent model the field particle operator can be expressed using Legendre polynominals and, introducing the Rosenbluth potential, we derive the field particle term for each Legendre polynominals. In the GNET code, we introduce an iterative process to implement the momentum conserving collision operator. The high speed limit model is applied to the ECCD simulation of the heliotron-J plasma. The simulation results show a good conservation of the momentum with the iterative scheme.
Masaphy, Segula; Lavi, Ido; Sultz, Stephan; Zabari, Limor
2014-06-01
Fungi can grow in extreme habitats, such as natural stone and mineral building materials, sometimes causing deterioration. Efflorescence-concentrated salt deposits-results from water movement through building material; it can damage masonry materials and other bricks. Fungal isolate KUR1, capable of growth on, and dissolution of stone chips composing terrazzo-type floor tiles, was isolated from such tiles showing fiber-like crystalline efflorescence. The isolate's ribosomal DNA sequences were 100 % identical to those of Nigrospora sphaerica. The ability of KUR1 to colonize and degrade the different stone chips composing the tiles was studied in axenic culture experiments. When exposed to each of the different mineral chip types composed of dolomite, calcite, or calcite-apatite mineral in low-nutrition medium, the fungus showed selective nutrient consumption, and different growth and stone mineral dissolution rates. Micromorphological examination of the fungus-colonized chips by electron microscopy showed the production of a fungal biofilm with thin films around the hyphae on the surface of the examined chips and disintegration of the calcite-apatite fraction. More than 70 % dissolution of the introduced powdered (mineral was obtained within 10 days of incubation for the soft calcite-apatite fraction.
DEFF Research Database (Denmark)
Howarth, P; Malling, Hans-Jørgen; Molimard, M;
2011-01-01
To cite this article: Howarth P, Malling H-J, Molimard M, Devillier P. Analysis of allergen immunotherapy studies shows increased clinical efficacy in highly symptomatic patients. Allergy 2012; 67: 321-327. ABSTRACT: Background: The assessment of allergen immunotherapy (AIT) efficacy...... in the treatment for seasonal allergic rhinoconjunctivitis (SAR) symptoms is challenging. Allergen immunotherapy differs from symptomatic therapy in that while symptomatic therapy treats patients after symptoms appear and aims to reduce symptoms, AIT is administered before symptoms are present and aims to prevent...... them. Thus, clinical studies of AIT can neither establish baseline symptom levels nor limit the enrolment of patients to those with the most severe symptoms. Allergen immunotherapy treatment effects are therefore diluted by patients with low symptoms for a particular pollen season. The objective...
2009-01-01
On 7 April CERN will be holding a symposium to mark the 75th birthday of Carlo Rubbia, who shared the 1984 Nobel Prize for Physics with Simon van der Meer for contributions to the discovery of the W and Z bosons, carriers of the weak interaction. Following a presentation by Rolf Heuer, lectures will be given by eminent speakers on areas of science to which Carlo Rubbia has made decisive contributions. Michel Spiro, Director of the French National Institute of Nuclear and Particle Physics (IN2P3) of the CNRS, Lyn Evans, sLHC Project Leader, and Alan Astbury of the TRIUMF Laboratory will talk about the physics of the weak interaction and the discovery of the W and Z bosons. Former CERN Director-General Herwig Schopper will lecture on CERN’s accelerators from LEP to the LHC. Giovanni Bignami, former President of the Italian Space Agency and Professor at the IUSS School for Advanced Studies in Pavia will speak about his work with Carlo Rubbia. Finally, Hans Joachim Sch...
Energy Technology Data Exchange (ETDEWEB)
Han, Eun Young [Department of Radiation Oncology, University of Arkansas Medical Sciences, Little Rock, Arkansas 72205 (United States); Lee, Choonsik [Division of Cancer Epidemiology and Genetics, National Cancer Institute, National Institute of Health, Bethesda, Maryland 20852 (United States); Mcguire, Lynn; Brown, Tracy L. Y. [Department of Radiology, Division of Nuclear Medicine, University of Arkansas Medical Sciences, Little Rock, Arkansas 72205 (United States); Bolch, Wesley E. [J. Crayton Pruitt Family Department of Biomedical Engineering, University of Florida, Gainesville, Florida 32611 (United States)
2013-08-15
Purpose: To calculate organ S values (mGy/Bq-s) and effective doses per time-integrated activity (mSv/Bq-s) for pediatric and adult family members exposed to an adult male or female patient treated with I-131 using a series of hybrid computational phantoms coupled with a Monte Carlo radiation transport technique.Methods: A series of pediatric and adult hybrid computational phantoms were employed in the study. Three different exposure scenarios were considered: (1) standing face-to-face exposures between an adult patient and pediatric or adult family phantoms at five different separation distances; (2) an adult female patient holding her newborn child, and (3) a 1-yr-old child standing on the lap of an adult female patient. For the adult patient model, two different thyroid-related diseases were considered: hyperthyroidism and differentiated thyroid cancer (DTC) with corresponding internal distributions of {sup 131}I. A general purpose Monte Carlo code, MCNPX v2.7, was used to perform the Monte Carlo radiation transport.Results: The S values show a strong dependency on age and organ location within the family phantoms at short distances. The S values and effective dose per time-integrated activity from the adult female patient phantom are relatively high at shorter distances and to younger family phantoms. At a distance of 1 m, effective doses per time-integrated activity are lower than those values based on the NRC (Nuclear Regulatory Commission) by a factor of 2 for both adult male and female patient phantoms. The S values to target organs from the hyperthyroid-patient source distribution strongly depend on the height of the exposed family phantom, so that their values rapidly decrease with decreasing height of the family phantom. Active marrow of the 10-yr-old phantom shows the highest S values among family phantoms for the DTC-patient source distribution. In the exposure scenario of mother and baby, S values and effective doses per time-integrated activity to
Saghamanesh, S.; Aghamiri, S. M.; Kamali-Asl, A.; Yashiro, W.
2017-09-01
An important challenge in real-world biomedical applications of x-ray phase contrast imaging (XPCI) techniques is the efficient use of the photon flux generated by an incoherent and polychromatic x-ray source. This efficiency can directly influence dose and exposure time and ideally should not affect the superior contrast and sensitivity of XPCI. In this paper, we present a quantitative evaluation of the photon detection efficiency of two laboratory-based XPCI methods, grating interferometry (GI) and coded-aperture (CA). We adopt a Monte Carlo approach to simulate existing prototypes of those systems, tailored for mammography applications. Our simulations were validated by means of a simple experiment performed on a CA XPCI system. Our results show that the fraction of detected photons in the standard energy range of mammography are about 1.4% and 10% for the GI and CA techniques, respectively. The simulations indicate that the design of the optical components plays an important role in the higher efficiency of CA compared to the GI method. It is shown that the use of lower absorbing materials as the substrates for GI gratings can improve its flux efficiency by up to four times. Along similar lines, we also show that an optimized and compact configuration of GI could lead to a 3.5 times higher fraction of detected counts compared to a standard and non-optimised GI implementation.
Preparation of Pt-Tl clusters showing new geometries. X-ray, NMR and luminescence studies.
Belío, Úrsula; Fuertes, Sara; Martín, Antonio
2014-07-28
Square planar complexes [Pt(CNC)L] (CNC = C,N,C-2,6-NC5H3(C6H4-2)2; L = tht (tetrahydrothiophene, SC4H8, 1), L = CN(t)Bu (2)) react with TlPF6 in different Pt/Tl molar ratios (3/1 in the case of 1 and 1/1 in the case of 2) yielding the complexes [{Pt(CNC)(tht)}3Tl](PF6) (3) and [Pt(CNC)(CN(t)Bu)Tl](PF6) (4), respectively. The structures of 3 and 4 (X-ray) show the presence of Pt→Tl dative bonds unsupported by any bridging ligands. In complex 3, the only Tl centre is simultaneously bonded to three Pt atoms forming a perfect equilateral triangle with Pt-Tl distances of 2.9088(5) Å, remarkably short. Complex 4 is formed by three "Pt(CNC)(CN(t)Bu)Tl" units, disposed in a triangular fashion, linked together through η(6)-Tl-arene interactions, and showing Pt-Tl bonds with distances of ca. 3.04 Å. The study of these crystal structures would seem to indicate that the difference between the Pt/Tl ratios found in the complexes 3 and 4 is due to the steric requirements of the L ligand bonded to Pt. NMR studies both in solution and in the solid state show that the Pt-Tl bond persists in solutions of 3 and 4. The UV-vis spectra of 3 and 4 in solution display the same profiles as those of 1 and 2, which may suggest a partial dissociation of the Pt-Tl bond in solution. However, by DFT calculations it was proved that in this case the formation of the Pt-Tl dative bond does not produce the expected blue-shift in the UV-vis absorptions. The emissive behaviour of 1-4 in the solid state and in frozen solutions is also studied and included in this work.
Chilcott, John H.; Anderson, Ned
As part of the Final Report of the National Study of American Indian Education, Part I of this document depicts the demographic, socioeconomic, educational, and social aspects of the San Carlos Apache Indian Reservation and community of Bylas. Part II places specific emphasis on recent history, economy, problems and new programs, and the…
Confocal Raman imaging study showing macrophage mediated biodegradation of graphene in vivo.
Girish, Chundayil Madathil; Sasidharan, Abhilash; Gowd, G Siddaramana; Nair, Shantikumar; Koyakutty, Manzoor
2013-11-01
This study is focused on the crucial issue of biodegradability of graphene under in vivo conditions. Characteristic Raman signatures of graphene are used to three dimensionally (3D) image its localization in lung, liver, kidney and spleen of mouse and identified gradual development of structural disorder, happening over a period of 3 months, as indicated by the formation of defect-related D'band, line broadening of D and G bands, increase in ID /IG ratio and overall intensity reduction. Prior to injection, the carboxyl functionalized graphene of lateral size ∼200 nm is well dispersed in aqueous medium, but 24 hours post injection, larger aggregates of size up to 10 μm are detected in various organs. Using Raman cluster imaging method, temporal development of disorder is detected from day 8 onwards, which begins from the edges and grows inwards over a period of 3 months. The biodegradation is found prominent in graphene phagocytosed by tissue-bound macrophages and the gene expression studies of pro-inflammatory cytokines indicated the possibility of phagocytic immune response. In addition, in vitro studies conducted on macrophage cell lines also show development of structural disorder in the engulfed graphene, reiterating the role of macrophages in biodegradation. This is the first report providing clear evidence of in vivo biodegradation of graphene and these results may radically change the perspective on potential biomedical applications of graphene.
Magnetic Properties of the Quadruple Perovskite Oxide CaCu3Fe2Re2O12: Monte Carlo Study
Arejdal, M.; Jabar, A.; Bahmad, L.; Benyoussef, A.
2017-01-01
The compound "Quadruple Perovskite Oxide CaCu3Fe2Re2O12", composed of the mixed atoms with the magnetic moments Cu(σ = 1/2), Fe(S = 5/2) and Re(q = 1.0), is studied as the aim of this research paper, using Monte Carlo Simulations (MCS). The investigation of this system's magnetic proprieties is made through determining the ground state phase diagrams. The stable phases are determined and discussed, elaborating numerically the partial-total magnetizations. The partial-total magnetic susceptibilities are illustrated as a function of the reduced temperature for determining the critical temperature, and studying the impact of the crystal field on the total magnetization. Then, the analysis of the magnetic hysteresis loops are discussed for different values of the crystal field. The influence of the reduced temperature has been made when investigating the study of our system. Finally, the size system effect is analyzed and discussed for different reduced temperatures. To complete this study, the coercive field has also been elaborated and discussed.
Neural Correlates of Empathy with Pain Show Habituation Effects. An fMRI Study.
Directory of Open Access Journals (Sweden)
Mira A Preis
Full Text Available Neuroimaging studies have demonstrated that the actual experience of pain and the perception of another person in pain share common neural substrates, including the bilateral anterior insular cortex and the anterior midcingulate cortex. As many fMRI studies include the exposure of participants to repeated, similar stimuli, we examined whether empathic neural responses were affected by habituation and whether the participants' prior pain experience influenced these habituation effects.In 128 trials (four runs, 62 participants (31 women, 23.0 ± 4.2 years were shown pictures of hands exposed to painful pressure (pain pictures and unexposed (neutral pictures. After each trial, the participants rated the pain of the model. Prior to the experiment, participants were either exposed to the same pain stimulus (pain exposure group or not (touch exposure group. In order to assess possible habituation effects, linear changes in the strength of the BOLD response to the pain pictures (relative to the neutral pictures and in the ratings of the model's pain were evaluated across the four runs.Although the ratings of the model's pain remained constant over time, we found neural habituation in the bilateral anterior/midinsular cortex, the posterior midcingulate extending to dorsal posterior cingulate cortex, the supplementary motor area, the cerebellum, the right inferior parietal lobule, and the left superior frontal gyrus, stretching to the pregenual anterior cingulate cortex. The participant's prior pain experience did neither affect their ratings of the model's pain nor their maintenance of BOLD activity in areas associated with empathy. Interestingly, participants with high trait personal distress and fantasy tended to show less habituation in the anterior insula.Neural structures showed a decrease of the BOLD signal, indicating habituation over the course of 45 minutes. This can be interpreted as a neuronal mechanism responding to the repeated exposure to
Stratis, Andreas; Zhang, Guozhi; Jacobs, Reinhilde; Bogaerts, Ria; Bosmans, Hilde
2015-03-01
The aim of this work was to investigate the influence of backscatter radiation from the orbital bone and the intraorbital fat on the eye lens dose in the dental CBCT energy range. To this end we conducted three different yet interrelated studies; A preliminary simulation study was conducted to examine the impact of a bony layer situated underneath a soft tissue layer on the amount of backscatter radiation. We compared the Percentage Depth Dose (PDD) curves in soft tissue with and without the bone layer and we estimated the depth in tissue where the decrease in backscatter caused by the presence of the bone is noticeable. In a supplementary study, an eye voxel phantom was designed with the DOSxyznrc code. Simulations were performed exposing the phantom at different x-ray energies sequentially in air, in fat tissue and in realistic anatomy with the incident beam perpendicular to the phantom. Finally, a virtual head phantom was implemented into a validated hybrid Monte Carlo (MC) framework to simulate a large Field of View protocol of a real CBCT scanner and examine the influence of scattered dose to the eye lens during the whole rotation of the paired tube-detector system. The results indicated an increase in the dose to the lens due to the fatty tissue in the surrounding anatomy. There is a noticeable dose reduction close to the bone-tissue interface which weakens with increasing distance from the interface, such that the impact of the orbital bone in the eye lens dose becomes small.
Material rhetoric: spreading stones and showing bones in the study of prehistory.
Van Reybrouck, David; de Bont, Raf; Rock, Jan
2009-06-01
Since the linguistic turn, the role of rhetoric in the circulation and the popular representation of knowledge has been widely accepted in science studies. This article aims to analyze not a textual form of scientific rhetoric, but the crucial role of materiality in scientific debates. It introduces the concept of material rhetoric to understand the promotional regimes in which material objects play an essential argumentative role. It analyzes the phenomenon by looking at two students of prehistory from nineteenth-century Belgium. In the study of human prehistory and evolution, material data are either fairly abundant stone tools or very scarce fossil bones. These two types of material data stand for two different strategies in material rhetoric. In this article, the first strategy is exemplified by Aimé Rutot, who gathered great masses of eoliths (crudely chipped stones which he believed to be prehistoric tools). The second strategy is typified by the example of Julien Fraipont, who based his scientific career on only two Neanderthal skeletons. Rutot sent his "artifacts" to a very wide audience, while Fraipont showed his skeletons to only a few selected scholars. Unlike Rutot, however, Fraipont was able to monitor his audience's interpretation of the finds by means of personal contacts. What an archaeologist gains in reach, he or she apparently loses in control. In this article we argue that only those scholars who find the right balance between the extremes of reach and control will prove to be successful.
Iba, Yukito
2000-01-01
``Extended Ensemble Monte Carlo''is a generic term that indicates a set of algorithms which are now popular in a variety of fields in physics and statistical information processing. Exchange Monte Carlo (Metropolis-Coupled Chain, Parallel Tempering), Simulated Tempering (Expanded Ensemble Monte Carlo), and Multicanonical Monte Carlo (Adaptive Umbrella Sampling) are typical members of this family. Here we give a cross-disciplinary survey of these algorithms with special emphasis on the great f...
Investigation of the CRT performance of a PET scanner based in liquid xenon: A Monte Carlo study
Gomez-Cadenas, J J; Ferrario, P; Monrabal, F; Rodríguez, J; Toledo, J F
2016-01-01
The measurement of the time of flight of the two 511 keV gammas recorded in coincidence in a PET scanner provides an effective way of reducing the random background and therefore increases the scanner sensitivity, provided that the coincidence resolving time (CRT) of the gammas is sufficiently good. Existing commercial systems based in LYSO crystals, such as the GEMINIS of Philips, reach CRT values of ~ 600 ps (FWHM). In this paper we present a Monte Carlo investigation of the CRT performance of a PET scanner exploiting the scintillating properties of liquid xenon. We find that an excellent CRT of 60-70 ps (depending on the PDE of the sensor) can be obtained if the scanner is instrumented with silicon photomultipliers (SiPMs) sensitive to the ultraviolet light emitted by xenon. Alternatively, a CRT of 120 ps can be obtained instrumenting the scanner with (much cheaper) blue-sensitive SiPMs coated with a suitable wavelength shifter. These results show the excellent time of flight capabilities of a PET device b...
Sarno, Antonio; Mettivier, Giovanni; Di Lillo, Francesca; Russo, Paolo
2017-01-01
We investigated the influence of model assumptions in GEANT4 Monte Carlo (MC) simulations for the calculation of monoenergetic and polyenergetic normalized glandular dose coefficients (DgN) in mammography, focussing on the effect of the skin thickness and composition, of the role of compression paddles and of the bremsstrahlung processes. We showed that selecting a skin thickness of 4 mm instead of 1.45 mm produced DgN values with deviations from 9% to 32% for x-ray spectra routinely adopted in mammography. Consideration of the bremsstrahlung radiation had a weak influence on monoenergetic DgN. Simulations (in the range 8-40 kVp) which included consideration of bremsstrahlung radiation, a skin thickness of 1.45 mm and a 2 mm thick compression paddles produced polyenergetic DgN coefficients up to 19% higher than corresponding literature data. Adding a 2 mm thick adipose layer between the skin layer and the radiosensitive portion of the breast produces polyenergetic DgN values up to 15% higher than those routinely adopted. These findings provide a quantitative estimate of the influence of model parameters on the calculation of the mean glandular dose in mammography.
Reply to "Comment on 'A study on tetrahedron-based inhomogeneous Monte-Carlo optical simulation'".
Shen, Haiou; Wang, Ge
2011-04-19
We compare the accuracy of TIM-OS and MMCM in response to the recent analysis made by Fang [Biomed. Opt. Express 2, 1258 (2011)]. Our results show that the tetrahedron-based energy deposition algorithm used in TIM-OS is more accurate than the node-based energy deposition algorithm used in MMCM.
Lu, Shih-I
2005-05-15
Ab initio calculations of transition state structure and reaction enthalpy of the F + H2-->HF + H reaction has been carried out by the fixed-node diffusion quantum Monte Carlo method in this study. The Monte Carlo sampling is based on the Ornstein-Uhlenbeck random walks guided by a trial wave function constructed from the floating spherical Gaussian orbitals and spherical Gaussian geminals. The Monte Carlo calculated barrier height of 1.09(16) kcal/mol is consistent with the experimental values, 0.86(10)/1.18(10) kcal/mol, and the calculated value from the multireference-type coupled-cluster (MRCC) calculation with the aug-cc-pVQZ(F)/cc-pVQZ(H) basis set, 1.11 kcal/mol. The Monte Carlo-based calculation also gives a similar value of the reaction enthalpy, -32.00(4) kcal/mol, compared with the experimental value, -32.06(17) kcal/mol, and the calculated value from a MRCC/aug-cc-pVQZ(F)/cc-pVQZ(H) calculation, -31.94 kcal/mol. This study clearly indicates a further application of the random-walk-based approach in the field of quantum chemical calculation.
Gartner, Thomas E; Epps, Thomas H; Jayaraman, Arthi
2016-11-08
We describe an extension of the Gibbs ensemble molecular dynamics (GEMD) method for studying phase equilibria. Our modifications to GEMD allow for direct control over particle transfer between phases and improve the method's numerical stability. Additionally, we found that the modified GEMD approach had advantages in computational efficiency in comparison to a hybrid Monte Carlo (MC)/MD Gibbs ensemble scheme in the context of the single component Lennard-Jones fluid. We note that this increase in computational efficiency does not compromise the close agreement of phase equilibrium results between the two methods. However, numerical instabilities in the GEMD scheme hamper GEMD's use near the critical point. We propose that the computationally efficient GEMD simulations can be used to map out the majority of the phase window, with hybrid MC/MD used as a follow up for conditions under which GEMD may be unstable (e.g., near-critical behavior). In this manner, we can capitalize on the contrasting strengths of these two methods to enable the efficient study of phase equilibria for systems that present challenges for a purely stochastic GEMC method, such as dense or low temperature systems, and/or those with complex molecular topologies.
Tramonto, Filippo; Nava, Marco; Galli, Davide E
2014-01-01
By means of the exact Path Integral Monte Carlo method we have performed a detailed microscopic study of 4He nanodroplets doped with an argon ion, Ar$^+$, at $T=0.5$ K. We have computed density profiles, energies, dissociation energies and characterized the local order around the ion for nanodroplets with a number of 4He atoms ranging from 10 to 64 and also 128. We have found the formation of a stable solid structure around the ion, a "snowball", consisting of 3 concentric shells in which the 4He atoms are placed on at the vertices of platonic solids: the first inner shell is an icosahedron (12 atoms); the second one is a dodecahedron with 20 atoms placed on the faces of the icosahedron of the first shell; the third shell is again an icosahedron composed of 12 atoms placed on the faces of the dodecahedron of the second shell. The "magic numbers" implied by this structure, 12, 32 and 44 helium atoms, have been observed in a recent experimental study [Bartl et al, J. Phys. Chem. A 118, 2014] of these complexes;...
Izadi, Arman; Kimiagari, Ali Mohammad
2014-05-01
Distribution network design as a strategic decision has long-term effect on tactical and operational supply chain management. In this research, the location-allocation problem is studied under demand uncertainty. The purposes of this study were to specify the optimal number and location of distribution centers and to determine the allocation of customer demands to distribution centers. The main feature of this research is solving the model with unknown demand function which is suitable with the real-world problems. To consider the uncertainty, a set of possible scenarios for customer demands is created based on the Monte Carlo simulation. The coefficient of variation of costs is mentioned as a measure of risk and the most stable structure for firm's distribution network is defined based on the concept of robust optimization. The best structure is identified using genetic algorithms and 14 % reduction in total supply chain costs is the outcome. Moreover, it imposes the least cost variation created by fluctuation in customer demands (such as epidemic diseases outbreak in some areas of the country) to the logistical system. It is noteworthy that this research is done in one of the largest pharmaceutical distribution firms in Iran.
Ko, Hyunseok; Szlufarska, Izabela; Morgan, Dane
2016-01-01
The diffusion of silver (Ag) impurities in high energy grain boundaries (HEGBs) of cubic (3C) silicon carbide (SiC) is studied using an ab initio based kinetic Monte Carlo (kMC) model. This study assesses the hypothesis that the HEGB diffusion is responsible for Ag release in Tristructural-Isotropic fuel particles, and provides a specific example to increase understanding of impurity diffusion in highly disordered grain boundaries. The HEGB environment was modeled by an amorphous SiC. The structure and stability of Ag defects were calculated using density functional theory code. The defect energetics suggested that the fastest diffusion takes place via an interstitial mechanism in a-SiC. The formation energy of Ag interstitials and the kinetic resolved activation energies between them were well approximated with Gaussian distributions that were then sampled in the kMC. The diffusion of Ag was simulated with the effective medium model using kMC. At 1200-1600C, Ag in a HEGB is predicted to exhibit an Arrhenius ...
Liu, Baoshun; Li, Ziqiang; Zhao, Xiujian
2015-02-21
In this research, Monte-Carlo Continuity Random Walking (MC-RW) model was used to study the relation between electron transport and photocatalysis of nano-crystalline (nc) clusters. The effects of defect energy disorder, spatial disorder of material structure, electron density, and interfacial transfer/recombination on the electron transport and the photocatalysis were studied. Photocatalytic activity is defined as 1/τ from a statistical viewpoint with τ being the electron average lifetime. Based on the MC-RW simulation, a clear physical and chemical "picture" was given for the photocatalytic kinetic analysis of nc-clusters. It is shown that the increase of defect energy disorder and material spatial structural disorder, such as the decrease of defect trap number, the increase of crystallinity, the increase of particle size, and the increase of inter-particle connection, can enhance photocatalytic activity through increasing electron transport ability. The increase of electron density increases the electron Fermi level, which decreases the activation energy for electron de-trapping from traps to extending states, and correspondingly increases electron transport ability and photocatalytic activity. Reducing recombination of electrons and holes can increase electron transport through the increase of electron density and then increases the photocatalytic activity. In addition to the electron transport, the increase of probability for electrons to undergo photocatalysis can increase photocatalytic activity through the increase of the electron interfacial transfer speed.
Study on the Uncertainty of the Available Time Under Ship Fire Based on Monte Carlo Sampling Method
Institute of Scientific and Technical Information of China (English)
WANG Jin-hui; CHU Guan-quan; LI Kai-yuan
2013-01-01
Available safety egress time under ship fire (SFAT) is critical to ship fire safety assessment,design and emergency rescue.Although it is available to determine SFAT by using fire models such as the two-zone fire model CFAST and the field model FDS,none of these models can address the uncertainties involved in the input parameters.To solve this problem,current study presents a framework of uncertainty analysis for SFAT.Firstly,a deterministic model estimating SFAT is built.The uncertainties of the input parameters are regarded as random variables with the given probability distribution functions.Subsequently,the deterministic SFAT model is employed to couple with a Monte Carlo sampling method to investigate the uncertainties of the SFAT.The Spearman's rank-order correlation coefficient (SRCC) is used to examine the sensitivity of each input uncertainty parameter on SFAT.To illustrate the proposed approach in detail,a case study is performed.Based on the proposed approach,probability density function and cumulative density function of SFAT are obtained.Furthermore,sensitivity analysis with regard to SFAT is also conducted.The results give a high-negative correlation of SFAT and the fire growth coefficient whereas the effect of other parameters is so weak that they can be neglected.
Approaching Chemical Accuracy with Quantum Monte Carlo
Petruzielo, Frank R.; Toulouse, Julien; Umrigar, C. J.
2012-01-01
International audience; A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol. Optimizing the orbitals within variational Monte Carlo improves the agreem...
Study of KIC 8561221 observed by Kepler: an early red giant showing depressed dipolar modes
Garcia, R A; Benomar, O; Aguirre, V Silva; Ballot, J; Davies, G R; Dogan, G; Stello, D; Christensen-Dalsgaard, J; Houdek, G; Lignieres, F; Mathur, S; Takata, M; Ceillier, T; Chaplin, W J; Mathis, S; Mosser, B; Ouazzani, R M; Pinsonneault, M H; Reese, D R; Regulo, C; Salabert, D; Thompson, M J; van Saders, J L; Neiner, C; De Ridder, J
2013-01-01
The continuous high-precision photometric observations provided by the CoRoT and Kepler space missions have allowed us to better understand the structure and dynamics of red giants using asteroseismic techniques. A small fraction of these stars shows dipole modes with unexpectedly low amplitudes. The reduction in amplitude is more pronounced for stars with higher frequency of maximum power. In this work we want to characterize KIC 8561221 in order to confirm that it is currently the least evolved star among this peculiar subset and to discuss several hypotheses that could help explain the reduction of the dipole mode amplitudes. We used Kepler short- and long-cadence data combined with spectroscopic observations to infer the stellar structure and dynamics of KIC 8561221. We then discussed different scenarios that could contribute to the reduction of the dipole amplitudes such as a fast rotating interior or the effect of a magnetic field on the properties of the modes. We also performed a detailed study of the...
BRAIN VOLUMES OF THE LAMB, RAT AND BIRD DO NOT SHOW HEMISPHERIC ASYMMETRY: A STEREOLOGICAL STUDY
Directory of Open Access Journals (Sweden)
Bünyamin Sahin
2011-05-01
Full Text Available It is well known that there are functional differences between right and left brain hemispheres. However, it is not clear whether these functional differences are reflected in morphometric differences. This study was carried out to investigate the right-left asymmetry, and sex and species differences of the brains using the Cavalieri principle for volume estimation. Seventeen lambs, 10 rats and 12 avian brains were used to estimate brain volumes. A transparent point grid was superimposed on the slices of lamb brains directly and the slices of the rat and avian brains were projected onto a screen at 10x magnification. Surface areas of the cut slice faces were estimated by simply counting the points that hit the slices. Mean brain volumes were 37.74 cm3, 598.95 mm3 and 730.38 mm3 and the coefficients of variations were 0.08, 0.05 and 0.05 for lamb, rat and avian brains respectively. The differences between left and right hemispheres did not show statistical significance (P > 0.05. However, the male brain volumes were larger than the females for the lamb and bird (P < 0.05. In light of such findings, it will be necessary to evaluate neuron number of the brain hemispheres to provide more useful data regarding inter-hemispheric brain asymmetry.
Watching a food-related television show and caloric intake. A laboratory study.
Bodenlos, Jamie S; Wormuth, Bernadette M
2013-02-01
Television watching has been positively associated with overeating and obesity. How popular food-related television shows affects eating behavior has not been examined. An experimental study was conducted to examine how exposure to a food-related television program affects amount and type of food consumed in adults (N=80). Participants were randomized to watch a cooking or nature television program and were then presented with 800 total calories of chocolate covered candies, cheese curls, and carrots. Food was weighed before and after the ad libitum eating session to determine amount consumed. After controlling for dietary restraint, hunger and food preference, significantly more chocolate covered candies were consumed among individuals who watched the cooking program compared to the nature program. No significant differences between conditions were found for overall caloric intake or for cheese curl or carrot consumption. Findings suggest that watching food-related television programs may affect eating behavior and has implications for obesity prevention and intervention efforts. Copyright © 2012 Elsevier Ltd. All rights reserved.
Geothermal-retrofit study for the National Orange Show Facilities in San Bernardino, California
Energy Technology Data Exchange (ETDEWEB)
1981-11-17
The cost and feasibility of retrofitting the National Orange Show Facilities to use geothermal heat instead of natural gas for heating are determined. Because of the limited usage of the smaller facilities the study was limited to the conversion of the six major buildings: Domed, Hobby, Citrus, Auditorium, Restaurant and Commercial. A major problem is that most of the buildings are used on a very limited basis. This drastically reduced the amount of savings that could be used to amortize the retrofit cost. Another problem is that the buildings are spread over a large area and so the below grade piping costs were high. Finally, all of the buildings except for the Auditorium have direct gas fired heaters that would require all new terminal heating systems. In order to limit the retrofit cost, the retrofit system was designed to handle less than the peak load. This seemed appropriate because the facility might not even be in operation when a peak load condition occurred. Also, the existing systems could be used to supplement the geothermal system if necessary. The calculated and design peak loads are summarized.
White, Shane A.; Reniers, Brigitte; de Jong, Evelyn E. C.; Rusch, Thomas; Verhaegen, Frank
2016-01-01
Electronic brachytherapy sources use low energy photons to treat the tumor bed during or after breast-conserving surgery. The relative biological effectiveness of two electronic brachytherapy sources was explored to determine if spectral differences due to source design influenced radiation quality and if radiation quality decreased with distance in the breast. The RBE was calculated through the number of DNA double strand breaks (RBEDSB) using the Monte Carlo damage simulator (MCDS) in combination with other Monte Carlo electron/photon spectrum calculations. 50kVp photons from the Intrabeam (Carl Zeiss Surgical) and Axxent (Xoft) through 40-mm spherical applicators were simulated to account for applicator and tissue attenuation in a variety of breast tissue compositions. 40kVp Axxent photons were also simulated. Secondary electrons (known to be responsible for most DNA damage) spectra at different distance were inputted into MCDS to calculate the RBEDSB. All RBEDSB used a cobalt-60 reference. RBEDSB data was combined with corresponding average photon spectrum energy for the Axxent and applied to model-based average photon energy distributions to produce an RBEDSB map of an accelerated partial breast irradiation (APBI) patient. Both Axxent and Intrabeam 50kVp spectra were shown to have a comparable RBEDSB of between 1.4 and 1.6 at all distances in spite of progressive beam hardening. The Axxent 40kVp also demonstrated a similar RBEDSB at distances. Most RBEDSB variability was dependent on the tissue type as was seen in rib (RBEDSB ≈ 1.4), gland (≈1.55), adipose (≈1.59), skin (≈1.52) and lung (≈1.50). RBEDSB variability between both sources was within 2%. A correlation was shown between RBEDSB and average photon energy and used to produce an RBEDSB map of a dose distribution in an APBI patient dataset. Radiation quality is very similar between electronic brachytherapy sources studied. No significant reductions in RBEDSB were observed with
Institute of Scientific and Technical Information of China (English)
Zheng Rui; Liu Bang-Gui
2012-01-01
In order to gain a deeper understanding of the quantum criticality in the explicitly staggered dimerized Heisenberg models,we study a generalized staggered dimer model named the J0 J1-J2 model,which corresponds to the staggered J J’ model on a square lattice and a honeycomb lattice when J1/J0 equals 1 and 0,respectively.Using the quantum Monte Carlo method,we investigate all the quantum critical points of these models with J1/J0 changing from 0 to 1as a function of coupling ratio α =J2/J0.We extract all the critical values of the coupling ratio αc for these models,and we also obtain the critical exponents v,β/v,and η using different finite-size scaling ans(a)tz,.All these exponents are not consistent with the three-dimensional Heisenberg universality class,indicating some unconventional quantum ciritcial points in these models.
Parisi, L.; Giorgini, S.
2017-02-01
We present a theoretical study based upon quantum Monte Carlo methods of the Bose polaron in one-dimensional systems with contact interactions. In this instance of the problem of a single impurity immersed in a quantum bath, the medium is a Lieb-Liniger gas of bosons ranging from the weakly interacting to the Tonks-Girardeau regime, whereas the impurity is coupled to the bath via a different contact potential, producing both repulsive and attractive interactions. Both the case of a mobile impurity, having the same mass as the particles in the medium, and the case of a static impurity with infinite mass are considered. We make use of numerical techniques that allow us to calculate the ground-state energy of the impurity, its effective mass, and the contact parameter between the impurity and the bath. These quantities are investigated as a function of the strength of interactions between the impurity and the bath and within the bath. In particular, we find that the effective mass rapidly increases to very large values when the impurity gets strongly coupled to an otherwise weakly repulsive bath. This heavy impurity hardly moves within the medium, thereby realizing the "self-localization" regime of the Landau-Pekar polaron. Furthermore, we compare our results with predictions of perturbation theory valid for weak interactions and with exact solutions available when the bosons in the medium behave as impenetrable particles.
Trüb, Peter; Pauss, F
2008-01-01
The first part of this work reports on the development of test and calibration algorithms for the qualification of the barrel modules of the CMS pixel detector. Several algorithms to test the hardware functionality and performance have been developed and implemented into an object-oriented software framework. Examples are the pixel readout test, the bump bonding test or the noise measurement. The qualification procedure also includes calibration routines. For instance the gain of each pixel or the temperature sensors of the readout chips have to be calibrated. Furthermore, an algorithm to unify the thresholds of all pixels was developed. According to specific quality criteria, each module is graded into one of three categories. Out of 981 tested modules, 806 were qualified for the usage in the detector. The second part of this work deals with a Monte-Carlo study of the Higgs decay channel $H\\to \\tau^{+}\\tau^{-} \\to l^{+}l^{-}Et$ with a jet balancing the large transverse momentum of the Higgs boson. In contras...
Betz, G
2002-01-01
To extend the time scale in molecular dynamics (MD) calculations of sputtering and ion assisted deposition we have coupled our MD calculations to a kinetic Monte Carlo (KMC) calculation. In this way we have studied surface erosion of Cu(1 0 0) under 200-600 eV Cu ion bombardment and growth of Cu on Cu(1 0 0) for deposition at thermal energies up to energies of 100 eV per atom. Target temperatures were varied from 100 to 400 K. The coupling of the MD calculation to a KMC calculation allows us to extend our calculations from a few ps, a time scale typical for MD, to times of up to seconds until the next Cu particle will impinge/be deposited on the crystal surface of about 100 nm sup 2 in size. The latter value of 1 s is quite realistic for a typical experimental sputter erosion or deposition experiment. In such a calculation thermal diffusion processes at the surface and annealing of the surface after energetic ion bombardment can be taken into account. To achieve homo-epitaxial growth of a film the results cle...
A Monte Carlo Study of the Evolution of the Scale Height of Normal Pulsars in the Galaxy
Institute of Scientific and Technical Information of China (English)
Ying-Chun Wei; Xin-Ji Wu; Qiu-He Peng; Na Wang; Jin Zhang
2005-01-01
Based on the undisturbed, finite thickness disk gravitational potential,we carried out 3-D Monte Carlo simulations of normal pulsars. We find that their scale height evolves in a similar way for different velocity dispersions (σv): it first increases linearly with time, reaches a peak, then gradually decreases, and finally approaches a stable asymptotic value. The initial velocity dispersion has a very large influence on the scale height. The time evolution of the scale height is studied.When the magnetic decay age is used as the time variable, the observed scale height has a similar trend as the simulated results in the linear stage, from which we derive velocity dispersions in the range 70 ～ 178 km s-1, which are near the statistical result of 90 ～ 270km s-1 for 92 pulsars with known transverse velocities. If the characteristic age is used as the time variable, then the observed and theoretical curves roughly agree for t ＞ 10s yr only if σv ＜ 25km s-1.
Directory of Open Access Journals (Sweden)
Myung Hee eIm
2016-03-01
Full Text Available In educational settings, researchers are likely to encounter multilevel data with cross-classified structure. However, due to the lack of familiarity and limitations of statistical software for cross-classified modeling, most researchers adopt less optimal approaches to analyze cross-classified multilevel data in testing measurement invariance. We conducted two Monte Carlo studies to investigate the performances of testing measurement invariance with cross-classified multilevel data when the noninvarinace is at the between-level: (a the impact of ignoring crossed factor using conventional multilevel confirmatory factor analysis (MCFA which assumes hierarchical multilevel data in testing measurement invariance and (b the adequacy of the cross-classified multiple indicators multiple causes (MIMIC models with cross-classified data. We considered two design factors, intraclass correlation (ICC and magnitude of non-invariance. Generally, MCFA demonstrated very low statistical power to detect non-invariance. The low power was plausibly related to the underestimated factor loading differences and the underestimated ICC due to the redistribution of the variance component from the ignored crossed factor. The results demonstrated possible incorrect statistical inferences with conventional MCFA analyses that assume multilevel data as hierarchical structure for testing measurement invariance with cross-classified data (non-hierarchical structure. On the contrary, the cross-classified MIMIC model demonstrated acceptable performance with cross-classified data.
Energy Technology Data Exchange (ETDEWEB)
Birikorang, S.A., E-mail: anddydat@yahoo.com [Department of Nuclear Engineering and Material Science, School of Nuclear and Allied Sciences (SNAS), University of Ghana, P.O. Box AE 1, Atomic Energy, Accra (Ghana); Akaho, E.H.K.; Nyarko, B.J.B. [National Nuclear Research Institute, Ghana Atomic Energy Commission, P.O. Box LG 80, Legon, Accra-Ghana (Ghana); Ampomah-Amoako, E.; Seth, Debrah K.; Gyabour, R.A.; Sogbgaji, R.B.M. [Department of Nuclear Engineering and Material Science, School of Nuclear and Allied Sciences (SNAS), University of Ghana, P.O. Box AE 1, Atomic Energy, Accra (Ghana)
2011-07-15
Highlights: > The photo-neutron source was investigated within Ghana MNSR irradiation channels. > Irradiation channels under study were inner, outer and the fission chamber. > Thermal rated power at sub-critical state was estimated. > Neutron flux variation was investigated within the channels. > MCNP code has been used to investigate the flux variation. - Abstract: Computer simulation was carried out for photo-neutron source variation in outer irradiation channel, inner irradiation channels and the fission channel of a tank-in-pool reactor, a Miniature Neutron Source Reactor (MNSR) in sub-critical condition. Evaluation of the photo-neutron was done after the reactor has been in sub-critical condition for three month period using Monte Carlo Neutron Particle (MCNP) code. Neutron flux monitoring from the Micro Computer Control Loop System (MCCLS) was also investigated at sub-critical condition. The recorded neutron fluxes from the MCCLS after investigations were used to calculate the power of the reactor at sub-critical state. The computed power at sub-critical state was used to normalize the un-normalized results from the MCNP.
Thermally assisted tunneling of hydrogen in silicon: A path-integral Monte Carlo study
Herrero, Carlos P.
1997-04-01
Quantum transition-state theory, based on the path-integral formalism, has been applied to study the jump rate of atomic hydrogen and deuterium in crystalline silicon. This technique provides a methodology to study the influence of vibrational mode quantization and quantum tunneling on the impurity jump rate. The atomic interactions were modeled by effective potentials, fitted to earlier ab initio pseudopotential calculations. Silicon nuclei were treated as quantum particles up to second-nearest neighbors of the impurity. The hydrogen jump rate follows an Arrhenius law, describable with classical transition-state theory, at temperatures higher than 100 K. At ~80 K, a change in the slope of the Arrhenius plot is obtained for hydrogen, as expected for the onset of a diffusion regime controlled by phonon-assisted tunneling of the impurity. For deuterium, no change of slope is observed in the studied temperature range (down to 40 K).
Bahia El Idrissi, N; Hakobyan, S; Ramaglia, V; Geluk, A; Morgan, B Paul; Das, P Kumar; Baas, F
2016-06-01
Mycobacterium leprae infection gives rise to the immunologically and histopathologically classified spectrum of leprosy. At present, several tools for the stratification of patients are based on acquired immunity markers. However, the role of innate immunity, particularly the complement system, is largely unexplored. The present retrospective study was undertaken to explore whether the systemic levels of complement activation components and regulators can stratify leprosy patients, particularly in reference to the reactional state of the disease. Serum samples from two cohorts were analysed. The cohort from Bangladesh included multi-bacillary (MB) patients with (n = 12) or without (n = 46) reaction (R) at intake and endemic controls (n = 20). The cohort from Ethiopia included pauci-bacillary (PB) (n = 7) and MB (n = 23) patients without reaction and MB (n = 15) patients with reaction. The results showed that the activation products terminal complement complex (TCC) (P ≤ 0·01), C4d (P ≤ 0·05) and iC3b (P ≤ 0·05) were specifically elevated in Bangladeshi patients with reaction at intake compared to endemic controls. In addition, levels of the regulator clusterin (P ≤ 0·001 without R; P < 0·05 with R) were also elevated in MB patients, irrespective of a reaction. Similar analysis of the Ethiopian cohort confirmed that, irrespective of a reaction, serum TCC levels were increased significantly in patients with reactions compared to patients without reactions (P ≤ 0·05). Our findings suggests that serum TCC levels may prove to be a valuable tool in diagnosing patients at risk of developing reactions. © 2016 British Society for Immunology.
Carbon solubility in nickel nanoparticles: A grand canonical Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Diarra, Mamadou [Centre Interdisciplinaire de Nanoscience de Marseille, CNRS and Aix Marseille University, Campus de Luminy, 13288 Marseille Cedex 09 (France); Laboratoire d' Etude des Microstructures, ONERA-CNRS, BP 72, 92322 Chatillon Cedex (France); Amara, Hakim; Ducastelle, Francois [Laboratoire d' Etude des Microstructures, ONERA-CNRS, BP 72, 92322 Chatillon Cedex (France); Bichara, Christophe [Centre Interdisciplinaire de Nanoscience de Marseille, CNRS and Aix Marseille University, Campus de Luminy, 13288 Marseille Cedex 09 (France)
2012-12-15
Producing single-wall carbon nanotubes with a given structure, in terms of diameter and chirality, is still a difficult issue. In this context, understanding the physical and chemical properties of the catalyst nanoparticle during the chemical vapor deposition synthesis is fundamental. By using tight-binding calculations at atomic scale, we show that carbon solubility is larger for smaller nanoparticles (NPs), with solubility limits depending on the size, but also on the physical state (solid, partially molten liquid) of the catalyst. Moreover, optimal thermodynamic conditions have been found to nucleate carbon cap after saturation of the metal catalyst with carbon atoms. Density profiles along the radius of the nanoparticle calculated at 1000 K (black: C, orange: Ni). The inset presents the structure of C-rich NPs with a crystalline core surrounded by a molten layer. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
The Consequences of Ignoring Individuals' Mobility in Multilevel Growth Models: A Monte Carlo Study
Luo, Wen; Kwok, Oi-man
2012-01-01
In longitudinal multilevel studies, especially in educational settings, it is fairly common that participants change their group memberships over time (e.g., students switch to different schools). Participant's mobility changes the multilevel data structure from a purely hierarchical structure with repeated measures nested within individuals and…
A Monte Carlo Study of an Iterative Wald Test Procedure for DIF Analysis
Cao, Mengyang; Tay, Louis; Liu, Yaowu
2017-01-01
This study examined the performance of a proposed iterative Wald approach for detecting differential item functioning (DIF) between two groups when preknowledge of anchor items is absent. The iterative approach utilizes the Wald-2 approach to identify anchor items and then iteratively tests for DIF items with the Wald-1 approach. Monte Carlo…
A Monte Carlo Study of an Iterative Wald Test Procedure for DIF Analysis
Cao, Mengyang; Tay, Louis; Liu, Yaowu
2017-01-01
This study examined the performance of a proposed iterative Wald approach for detecting differential item functioning (DIF) between two groups when preknowledge of anchor items is absent. The iterative approach utilizes the Wald-2 approach to identify anchor items and then iteratively tests for DIF items with the Wald-1 approach. Monte Carlo…
A Monte Carlo Study Investigating Missing Data, Differential Item Functioning, and Effect Size
Garrett, Phyllis
2009-01-01
The use of polytomous items in assessments has increased over the years, and as a result, the validity of these assessments has been a concern. Differential item functioning (DIF) and missing data are two factors that may adversely affect assessment validity. Both factors have been studied separately, but DIF and missing data are likely to occur…
Effectiveness of Propensity Score Methods in a Multilevel Framework: A Monte Carlo Study
Bellara, Aarti P.
2013-01-01
Propensity score analysis has been used to minimize the selection bias in observational studies to identify causal relationships. A propensity score is an estimate of an individual's probability of being placed in a treatment group given a set of covariates. Propensity score analysis aims to use the estimate to create balanced groups, akin to a…
Experimental study and Monte Carlo modeling of object motion in a bubbling fluidized bed
García Gutiérrez, Luis Miguel
2016-01-01
Fluidized beds are employed for a wide variety of applications such as drying, coating of particles, catalytic reactions, or thermal conversion processes. In a number of these applications, objects differing in density and/or size from the dense phase material are found in the bed. These objects can be agglomerates, catalysts or reactants. In this PhD thesis, a fundamental study of the motion of objects is presented, but considering also the main characteristics of the thermal ...
Dynamic Monte Carlo study on the probability distribution functions of tail-like polymer chain
Institute of Scientific and Technical Information of China (English)
CHEN Ying-cai; LUO Meng-bo
2005-01-01
The configurational properties of tail-like polymer chains with one end attached to a flat surface are studied by using p(z) can be scaled approximately by a factor β to be a length independent function for both random walking (RW) and scaled P(Rz) of the SAW chain roughly overlaps that of the RW chain, but the scaled p(z) of the SAW chain locates at smaller βz than that of the RW chain.
The Roughening Transition of the 3D Ising Interface: A Monte Carlo Study
Hasenbusch, M.; Meyer, S.; Pütz, M.
1996-01-01
Abstract: We study the roughening transition of an interface in an Ising system on a 3D simple cubic lattice using a finite size scaling method. The particular method has recently been proposed and successfully tested for various solid on solid models. The basic idea is the matching of the renormalization-groupflow of the interface with that of the exactly solvable body centered cubic solid on solid model. We unambiguously confirm the Kosterlitz-Thouless nature of the roughening transition of...
Energy Technology Data Exchange (ETDEWEB)
Carvajal, M A; Palma, A J [Departamento de Electronica y Tecnologia de Computadores, Universidad de Granada, E-18071 Granada (Spain); Garcia-Pareja, S [Servicio de Radiofisica Hospitalaria, Hospital Regional Universitario ' Carlos Haya' , Avda Carlos Haya, s/n, E-29010 Malaga (Spain); Guirado, D [Servicio de RadiofIsica, Hospital Universitario ' San Cecilio' , Avda Dr Oloriz, 16, E-18012 Granada (Spain); Vilches, M [Servicio de Fisica y Proteccion Radiologica, Hospital Regional Universitario ' Virgen de las Nieves' , Avda Fuerzas Armadas, 2, E-18014 Granada (Spain); Anguiano, M; Lallena, A M [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Granada, E-18071 Granada (Spain)], E-mail: carvajal@ugr.es, E-mail: garciapareja@gmail.com, E-mail: dguirado@ugr.es, E-mail: mvilches@ugr.es, E-mail: mangui@ugr.es, E-mail: ajpalma@ugr.es, E-mail: lallena@ugr.es
2009-10-21
In this work we have developed a simulation tool, based on the PENELOPE code, to study the response of MOSFET devices to irradiation with high-energy photons. The energy deposited in the extremely thin silicon dioxide layer has been calculated. To reduce the statistical uncertainties, an ant colony algorithm has been implemented to drive the application of splitting and Russian roulette as variance reduction techniques. In this way, the uncertainty has been reduced by a factor of {approx}5, while the efficiency is increased by a factor of above 20. As an application, we have studied the dependence of the response of the pMOS transistor 3N163, used as a dosimeter, with the incidence angle of the radiation for three common photons sources used in radiotherapy: a {sup 60}Co Theratron-780 and the 6 and 18 MV beams produced by a Mevatron KDS LINAC. Experimental and simulated results have been obtained for gantry angles of 0 deg., 15 deg., 30 deg., 45 deg., 60 deg. and 75 deg. The agreement obtained has permitted validation of the simulation tool. We have studied how to reduce the angular dependence of the MOSFET response by using an additional encapsulation made of brass in the case of the two LINAC qualities considered.
Study of Phase Equilibria of Petrochemical Fluids using Gibbs Ensemble Monte Carlo Methods
Nath, Shyamal
2001-03-01
Knowledge of phase behavior of hydrocarbons and related compounds are highly of interest to chemical and petrochemical industries. For example, design of processes such as supercritical fluid extraction, petroleum refining, enhanced oil recovery, gas treatment, and fractionation of wax products. A precise knowledge of the phase equilibria of alkanes, alkenes and related compounds and their mixtures are required for efficient design of these processes. Experimental studies to understand the related phase equilibria often become unsuitable for various reasons. With the advancement of simulation technology, molecular simulations could provide a useful complement and alternative in the study and description of phase behavior of these systems. In this work we study vapor-liquid phase equilibria of pure hydrocarbons and their mixtures using Gibbs ensemble simulation. Insertion of long and articulated chain molecules are facilitated in our simulations by means of configurational bias and expanded ensemble methods. We use the newly developed NERD force field in our simulation. In this work NERD force field is extended to provide coverage for hydrocarbons with any arbitrary architecture. Our simulation results provide excellent quantitative agreement with available experimental phase equilibria data for both the pure components and mixtures.
A multi-dimensional microcanonical Monte Carlo study of S0→T1 intersystem crossing of isocyanic acid
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
A general formula for the multi-dimensional Monte Carlo microcanonical nonadiabatic rate constant expressed in configuration space is applied to calculate the rate of intersystem crossing(ISC) between the ground(S0) and first excited triplet(T1) states for isocyanic acid.One-,two-and three-dimensional potential energy surfaces are constructed by coupled-cluster single-double CCSD calculations,which are used for Monte Carlo sampling.The calculated S0→T1 ISC rate is in good agreement with experimental findings,which gives us a reason to believe that the multi-dimensional Monte Carlo microcanonical nonadiabatic rate theory is a very effective method for calculating nonadiabatic transition rate of a polyatomic molecule.
Haji Ali, Abdul Lateef
2016-01-08
I discuss using single level and multilevel Monte Carlo methods to compute quantities of interests of a stochastic particle system in the mean-field. In this context, the stochastic particles follow a coupled system of Ito stochastic differential equations (SDEs). Moreover, this stochastic particle system converges to a stochastic mean-field limit as the number of particles tends to infinity. I start by recalling the results of applying different versions of Multilevel Monte Carlo (MLMC) for particle systems, both with respect to time steps and the number of particles and using a partitioning estimator. Next, I expand on these results by proposing the use of our recent Multi-index Monte Carlo method to obtain improved convergence rates.
Institute of Scientific and Technical Information of China (English)
ZHANG Feng; FANG WeiHai; LUO Yi; LIU RuoZhuang
2009-01-01
A general formula for the multi-dimensional Monte Carlo microcanonical nonadiabatic rate constant expressed in configuration space is applied to calculate the rate of intersystem crossing (ISC) between the ground (S_0) and first excited triplet (T_1) states for isocyanic acid.One-,two-and three-dimensional potential energy surfaces are constructed by coupled-cluster single-double CCSD calculations,which are used for Monte Carlo sampling.The calculated S_0→T_1 ISC rate is in good agreement with experimental findings,which gives us a reason to believe that the multi-dimensional Monte Carlo microcanonical nonadiabatic rate theory is a very effective method for calculating nonadiabatic transition rate of a polyatomic molecule.
Energy Technology Data Exchange (ETDEWEB)
Silva, Laura E. da; Nicolucci, Patricia, E-mail: laura.emilia.fm@gmail.com [Universidade de Sao Paulo (USP), Ribeirao Preto, SP (Brazil). Faculdade de Filosofia, Ciencias e Letras
2014-04-15
The development of nanotechnology has boosted the use of nanoparticles in radiation therapy in order to achieve greater therapeutic ratio between tumor and healthy tissues. Gold has been shown to be most suitable to this task due to the high biocompatibility and high atomic number, which contributes to a better in vivo distribution and for the local energy deposition. As a result, this study proposes to study, nanoparticle in the tumor cell. At a range of 11 nm from the nanoparticle surface, results have shown an absorbed dose 141 times higher for the medium with the gold nanoparticle compared to the water for an incident energy spectrum with maximum photon energy of 50 keV. It was also noted that when only scattered radiation is interacting with the gold nanoparticles, the dose was 134 times higher compared to enhanced local dose that remained significant even for scattered radiation. (author)
3D Monte-Carlo study of toroidally discontinuous limiter SOL configurations of Aditya tokamak
Sahoo, Bibhu Prasad; Sharma, Devendra; Jha, Ratneshwar; Feng, Yühe
2017-08-01
The plasma-neutral transport in the scrape-off layer (SOL) region formed by toroidally discontinuous limiters deviates from usual uniform SOL approximations when 3D effects caused by limiter discreteness begin to dominate. In an upgrade version of the Aditya tokamak, originally having a toroidally localized poloidal ring-like limiter, the newer outboard block and inboard belt limiters are expected to have smaller connection lengths and a multiple fold toroidal periodicity. The characteristics of plasma discharges may accordingly vary from the original observations of large diffusivity, and a net improvement and the stability of the discharges are desired. The estimations related to 3D effects in the ring limiter plasma transport are also expected to be modified and are updated by predictive simulations of transport in the new block limiter configuration. A comparison between the ring limiter results and those from new simulations with block limiter SOL shows that for the grids produced using same core plasma equilibrium, the modified SOL plasma flows and flux components have enhanced poloidal periodicity in the block limiter case. These SOL modifications result in a reduced net recycling for the equivalent edge density values. Predictions are also made about the relative level of the diffusive transport and its impact on the factors limiting the operational regime.
Institute of Scientific and Technical Information of China (English)
2004-01-01
<正> Story: Show Time!The whole class presents the story"Under the Sea".Everyone is so excited and happy.Both Leo and Kathy show their parentsthe characters of the play."Who’s he?"asks Kathy’s mom."He’s the prince."Kathy replies."Who’s she?"asks Leo’s dad."She’s the queen."Leo replieswith a smile.
Institute of Scientific and Technical Information of China (English)
YIN PUMIN
2010-01-01
@@ The State Administration of Radio,Film and Television (SARFT),China's media watchdog,issued a new set of mles on June 9 that strictly regulate TV match-making shows,which have been sweeping the country's primetime programming. "Improper social and love values such as money worship should not be presented in these shows.Humiliation,verbal attacks and sex-implied vulgar content are not allowed" the new roles said.
Energy Technology Data Exchange (ETDEWEB)
Larsson, Anne [Department of Radiation Sciences, Radiation Physics, Umeaa University, SE-901 87 Umeaa (Sweden); Ljungberg, Michael [Medical Radiation Physics, Department of Clinical Sciences, Lund, Lund University, SE-221 85 Lund (Sweden); Mo, Susanna Jakobson [Department of Radiation Sciences, Diagnostic Radiology, Umeaa University, SE-901 87 Umeaa (Sweden); Riklund, Katrine [Department of Radiation Sciences, Diagnostic Radiology, Umeaa University, SE-901 87 Umeaa (Sweden); Johansson, Lennart [Department of Radiation Sciences, Radiation Physics, Umeaa University, SE-901 87 Umeaa (Sweden)
2006-11-21
Scatter and septal penetration deteriorate contrast and quantitative accuracy in single photon emission computed tomography (SPECT). In this study four different correction techniques for scatter and septal penetration are evaluated for {sup 123}I brain SPECT. One of the methods is a form of model-based compensation which uses the effective source scatter estimation (ESSE) for modelling scatter, and collimator-detector response (CDR) including both geometric and penetration components. The other methods, which operate on the 2D projection images, are convolution scatter subtraction (CSS) and two versions of transmission dependent convolution subtraction (TDCS), one of them proposed by us. This method uses CSS for correction for septal penetration, with a separate kernel, and TDCS for scatter correction. The corrections are evaluated for a dopamine transporter (DAT) study and a study of the regional cerebral blood flow (rCBF), performed with {sup 123}I. The images are produced using a recently developed Monte Carlo collimator routine added to the program SIMIND which can include interactions in the collimator. The results show that the method included in the iterative reconstruction is preferable to the other methods and that the new TDCS version gives better results compared with the other 2D methods.
Larsson, Anne; Ljungberg, Michael; Mo, Susanna Jakobson; Riklund, Katrine; Johansson, Lennart
2006-11-21
Scatter and septal penetration deteriorate contrast and quantitative accuracy in single photon emission computed tomography (SPECT). In this study four different correction techniques for scatter and septal penetration are evaluated for 123I brain SPECT. One of the methods is a form of model-based compensation which uses the effective source scatter estimation (ESSE) for modelling scatter, and collimator-detector response (CDR) including both geometric and penetration components. The other methods, which operate on the 2D projection images, are convolution scatter subtraction (CSS) and two versions of transmission dependent convolution subtraction (TDCS), one of them proposed by us. This method uses CSS for correction for septal penetration, with a separate kernel, and TDCS for scatter correction. The corrections are evaluated for a dopamine transporter (DAT) study and a study of the regional cerebral blood flow (rCBF), performed with 123I. The images are produced using a recently developed Monte Carlo collimator routine added to the program SIMIND which can include interactions in the collimator. The results show that the method included in the iterative reconstruction is preferable to the other methods and that the new TDCS version gives better results compared with the other 2D methods.
Larsson, Anne; Ljungberg, Michael; Jakobson Mo, Susanna; Riklund, Katrine; Johansson, Lennart
2006-11-01
Scatter and septal penetration deteriorate contrast and quantitative accuracy in single photon emission computed tomography (SPECT). In this study four different correction techniques for scatter and septal penetration are evaluated for 123I brain SPECT. One of the methods is a form of model-based compensation which uses the effective source scatter estimation (ESSE) for modelling scatter, and collimator-detector response (CDR) including both geometric and penetration components. The other methods, which operate on the 2D projection images, are convolution scatter subtraction (CSS) and two versions of transmission dependent convolution subtraction (TDCS), one of them proposed by us. This method uses CSS for correction for septal penetration, with a separate kernel, and TDCS for scatter correction. The corrections are evaluated for a dopamine transporter (DAT) study and a study of the regional cerebral blood flow (rCBF), performed with 123I. The images are produced using a recently developed Monte Carlo collimator routine added to the program SIMIND which can include interactions in the collimator. The results show that the method included in the iterative reconstruction is preferable to the other methods and that the new TDCS version gives better results compared with the other 2D methods.
Experimental study and Monte Carlo modeling of object motion in a bubbling fluidized bed
García Gutiérrez, Luis Miguel
2014-01-01
Mención Internacional en el título de doctor Fluidized beds are employed for a wide variety of applications such as drying, coating of particles, catalytic reactions, or thermal conversion processes. In a number of these applications, objects differing in density and/or size from the dense phase material are found in the bed. These objects can be agglomerates, catalysts or reactants. In this PhD thesis, a fundamental study of the motion of objects is presented, but consideri...
Monte Carlos studies of critical and dynamic phenomena in mixed bond Ising model
Santos-Filho, J. B.; Moreno, N. O.; de Albuquerque, Douglas F.
2010-11-01
The phase transition of a random mixed-bond Ising ferromagnet on a cubic lattice model is studied both numerically and analytically. In this work, we use the Metropolis and Wolff algorithm with histogram technique and finite size scaling theory to simulate the dynamics of the system. We obtained the thermodynamic quantities such as magnetization, susceptibility, and specific heat. Our results were compared with those obtained using a new technique in effective field theory that employs similar probability distribution within the framework of two-site clusters.
Monte Carlo study of the shear modulus at the surface of a Lennard-Jones crystal
Eerden, J. P. v. d.; Knops, H. J. F.; Roos, A.
1992-01-01
In this paper, we give a microscopic definition of local elastic constants. We apply this to the numerical evaluation of the shear modulus of an interface which is sharp as compared with the interaction range. The algorithm is applied to a study of the (001) face of a face-centered-cubic (fcc) Lennard-Jones crystal. The vanishing of the shear modulus gives an estimate of the melting temperature of the first layer which is well below the bulk triple point. Some theoretical aspects of surface melting are briefly discussed.
Hashemi-Nezhad, S R; Westmeier, W; Bamblevski, V P; Krivopustov, M I; Kulakov, B A; Sosnin, A N; Wan, J S; Odoj, R
2001-01-01
The neutron yield in the interaction of protons with lead and uranium targets has been studied using the LAHET code system. The dependence of the neutron multiplicity on target dimensions and proton energy has been calculated and the dependence of the energy amplification on the proton energy has been investigated in an accelerator-driven system of a given effective multiplication coefficient. Some of the results are compared with experimental findings and with similar calculations by the DCM/CEM code of Dubna and the FLUKA code system used in CERN. (14 refs).
A Monte Carlo study of adsorption of random copolymers on random surfaces
Moghaddam, M S
2003-01-01
We study the adsorption problem of a random copolymer on a random surface in which a self-avoiding walk in three dimensions interacts with a plane defining a half-space to which the walk is confined. Each vertex of the walk is randomly labelled A with probability p sub p or B with probability 1 - p sub p , and only vertices labelled A are attracted to the surface plane. Each lattice site on the plane is also labelled either A with probability p sub s or B with probability 1 - p sub s , and only lattice sites labelled A interact with the walk. We study two variations of this model: in the first case the A-vertices of the walk interact only with the A-sites on the surface. In the second case the constraint of selective binding is removed; that is, any contact between the walk and the surface that involves an A-labelling, either from the surface or from the walk, is counted as a visit to the surface. The system is quenched in both cases, i.e. the labellings of the walk and of the surface are fixed as thermodynam...
Mountris, K A; Bert, J; Noailly, J; Aguilera, A Rodriguez; Valeri, A; Pradier, O; Schick, U; Promayon, E; Ballester, M A Gonzalez; Troccaz, J; Visvikis, D
2017-03-21
Prostate volume changes due to edema occurrence during transperineal permanent brachytherapy should be taken under consideration to ensure optimal dose delivery. Available edema models, based on prostate volume observations, face several limitations. Therefore, patient-specific models need to be developed to accurately account for the impact of edema. In this study we present a biomechanical model developed to reproduce edema resolution patterns documented in the literature. Using the biphasic mixture theory and finite element analysis, the proposed model takes into consideration the mechanical properties of the pubic area tissues in the evolution of prostate edema. The model's computed deformations are incorporated in a Monte Carlo simulation to investigate their effect on post-operative dosimetry. The comparison of Day1 and Day30 dosimetry results demonstrates the capability of the proposed model for patient-specific dosimetry improvements, considering the edema dynamics. The proposed model shows excellent ability to reproduce previously described edema resolution patterns and was validated based on previous findings. According to our results, for a prostate volume increase of 10-20% the Day30 urethra D10 dose metric is higher by 4.2%-10.5% compared to the Day1 value. The introduction of the edema dynamics in Day30 dosimetry shows a significant global dose overestimation identified on the conventional static Day30 dosimetry. In conclusion, the proposed edema biomechanical model can improve the treatment planning of transperineal permanent brachytherapy accounting for post-implant dose alterations during the planning procedure.
Mountris, K. A.; Bert, J.; Noailly, J.; Rodriguez Aguilera, A.; Valeri, A.; Pradier, O.; Schick, U.; Promayon, E.; Gonzalez Ballester, M. A.; Troccaz, J.; Visvikis, D.
2017-03-01
Prostate volume changes due to edema occurrence during transperineal permanent brachytherapy should be taken under consideration to ensure optimal dose delivery. Available edema models, based on prostate volume observations, face several limitations. Therefore, patient-specific models need to be developed to accurately account for the impact of edema. In this study we present a biomechanical model developed to reproduce edema resolution patterns documented in the literature. Using the biphasic mixture theory and finite element analysis, the proposed model takes into consideration the mechanical properties of the pubic area tissues in the evolution of prostate edema. The model’s computed deformations are incorporated in a Monte Carlo simulation to investigate their effect on post-operative dosimetry. The comparison of Day1 and Day30 dosimetry results demonstrates the capability of the proposed model for patient-specific dosimetry improvements, considering the edema dynamics. The proposed model shows excellent ability to reproduce previously described edema resolution patterns and was validated based on previous findings. According to our results, for a prostate volume increase of 10–20% the Day30 urethra D10 dose metric is higher by 4.2%–10.5% compared to the Day1 value. The introduction of the edema dynamics in Day30 dosimetry shows a significant global dose overestimation identified on the conventional static Day30 dosimetry. In conclusion, the proposed edema biomechanical model can improve the treatment planning of transperineal permanent brachytherapy accounting for post-implant dose alterations during the planning procedure.
Guerra, Marta L.
2009-02-23
We calculate the efficiency of a rejection-free dynamic Monte Carlo method for d -dimensional off-lattice homogeneous particles interacting through a repulsive power-law potential r-p. Theoretically we find the algorithmic efficiency in the limit of low temperatures and/or high densities is asymptotically proportional to ρ (p+2) /2 T-d/2 with the particle density ρ and the temperature T. Dynamic Monte Carlo simulations are performed in one-, two-, and three-dimensional systems with different powers p, and the results agree with the theoretical predictions. © 2009 The American Physical Society.
Monte Carlo Latching Studies of Prompt-Gamma Detection During Hadrontherapy
Chin, M P W; Ferrari, A; Ortega, P G; Sala, P R
2014-01-01
Proton and carbon therapies of a human brain were simulated using FLUKA, with particular emphasis on treatment monitoring using the prompt gamma method where activities of the source proton/carbon in the patient's body are to be extracted from the positional profile of exit photons. Tissue heterogeneity ranging from hydrogen to zinc was represented in a VIP-Man anthropomorphic voxel phantom. Each photon exiting the head was scored with ancestry attributes such as the particle type of its parent, the originating collision type and site. These data, not accessible via physical detectors, were analysed to characterise the escaping photons, delineating signal from noise according to the gamma origin and scatter history. Combinations of energy, geometry, time and angle filters, aided by raytracing, were studied for the optimal compromise between a sufficiently featured exit profile and a statistically adequate count. These will be put in context with ongoing research in the field; our perspective for the prompt ga...
Monte-Carlo-based studies of a polarized positron source for International Linear Collider (ILC)
Dollan, Ralph; Laihem, Karim; Schälicke, Andreas
2006-04-01
The full exploitation of the physics potential of an International Linear Collider (ILC) requires the development of a polarized positron beam. New concepts of polarized positron sources are based on the development of circularly polarized photon sources. The polarized photons create electron-positron pairs in a thin target and transfer their polarization state to the outgoing leptons. To achieve a high level of positron polarization the understanding of the production mechanisms in the target is crucial. Therefore, a general framework for the simulation of polarized processes with GEANT4 is under development. In this contribution the current status of the project and its application to a study of the positron production process for the ILC is presented.
Monte Carlo Study of a 137Cs calibration field of the China institute of atomic energy
Gao, Fei
2015-01-01
The MCNP code was used to study the characteristics of gamma radiation field with collimated beam geometry. A close-to-reality simulation model of the facility was used for calculation air-kerma along the whole range of source-detector-distance (SDD) along the central beam and air-kerma off-axis beam profiles at two different source-detector-distance (SDD). The simulation results were tested by the measured results which were acquired in the Radiation Metrology Center of CIAE. Other characteristics such as the individual contributions of photons scattered in collimator, floor, walls, mobile platform and other parts of the irradiation halls to the total air kerma rate on the beam axis were calculated for the purpose of future improvement of metrological parameters in CIAE. Finally, factors which influence the simulation results were investigated, including e.g., detector volume effects or source density effects.
Multilevel Monte Carlo Approaches for Numerical Homogenization
Efendiev, Yalchin R.
2015-10-01
In this article, we study the application of multilevel Monte Carlo (MLMC) approaches to numerical random homogenization. Our objective is to compute the expectation of some functionals of the homogenized coefficients, or of the homogenized solutions. This is accomplished within MLMC by considering different sizes of representative volumes (RVEs). Many inexpensive computations with the smallest RVE size are combined with fewer expensive computations performed on larger RVEs. Likewise, when it comes to homogenized solutions, different levels of coarse-grid meshes are used to solve the homogenized equation. We show that, by carefully selecting the number of realizations at each level, we can achieve a speed-up in the computations in comparison to a standard Monte Carlo method. Numerical results are presented for both one-dimensional and two-dimensional test-cases that illustrate the efficiency of the approach.
Biegun, A. K.; Takatsu, J.; Nakaji, T.; van Goethem, M. J.; van der Graaf, E. R.; Koffeman, E. N.; Visser, J.; Brandenburg, S.
2016-12-01
The novel proton radiography imaging technique has a large potential to be used in direct measurement of the proton energy loss (proton stopping power, PSP) in various tissues in the patient. The uncertainty of PSPs, currently obtained from translation of X-ray Computed Tomography (xCT) images, should be minimized from 3-5% or higher to less than 1%, to make the treatment plan with proton beams more accurate, and thereby better treatment for the patient. With Geant4 we simulated a proton radiography detection system with two position-sensitive and residual energy detectors. A complex phantom filled with various materials (including tissue surrogates), was placed between the position sensitive detectors. The phantom was irradiated with 150 MeV protons and the energy loss radiograph and scattering angles were studied. Protons passing through different materials in the phantom lose energy, which was used to create a radiography image of the phantom. The multiple Coulomb scattering of a proton traversing different materials causes blurring of the image. To improve image quality and material identification in the phantom, we selected protons with small scattering angles. A good quality proton radiography image, in which various materials can be recognized accurately, and in combination with xCT can lead to more accurate relative stopping powers predictions.
Analytic and Monte Carlo Studies of Jets with Heavy Mesons and Quarkonia
Bain, Reggie; Hornig, Andrew; Leibovich, Adam K; Makris, Yiannis; Mehen, Thomas
2016-01-01
We study jets with identified hadrons in which a family of jet-shape variables called angularities are measured, extending the concept of fragmenting jet functions (FJFs) to these observables. FJFs determine the fraction of energy, z, carried by an identified hadron in a jet with angularity, \\tau_a. The FJFs are convolutions of fragmentation functions (FFs), evolved to the jet energy scale, with perturbatively calculable matching coefficients. Renormalization group equations are used to provide resummed calculations with next-to-leading logarithm prime (NLL') accuracy. We apply this formalism to two-jet events in e^+ e^- collisions with B mesons in the jets, and three-jet events in which a J/\\psi is produced in the gluon jet. In the case of B mesons, we use a phenomenological FF extracted from e^+ e^- collisions at the Z^0 pole evaluated at the scale \\mu = m_b. For events with J/\\psi, the FF can be evaluated in terms of Non-Relativistic QCD (NRQCD) matrix elements at the scale \\mu =2 m_c. The z and \\tau_a dis...
Ab initio based Monte Carlo studies of Cu-depleted CIS phases for solar cells
Energy Technology Data Exchange (ETDEWEB)
Ludwig, Christian; Gruhn, Thomas; Felser, Claudia [Institut fuer Anorganische and Analytische Chemie, Johannes Gutenberg-Universitaet Mainz (Germany); Windeln, Johannes [IBM Mainz (Germany)
2011-07-01
Thin film solar cells with a CuInSe{sub 2} (CIS) absorber layer have an increasing share of the solar cell market because of their low production costs and the high efficiency. One interesting aspect of CIS is the inherent resilience to defects and composition fluctuations. Beside the stable CuInSe{sub 2} phase, there are various Cu-poor phases along the Cu{sub 2}Se-In{sub 2}Se{sub 3} tie line, including the CuIn{sub 3}Se{sub 5} and the CuIn{sub 5}Se{sub 8} phase. We have used ab initio calculations of Cu-poor CIS configurations to make a cluster expansion of the configurational energy. In the configurations, Cu atoms, In atoms, and vacancies are distributed over the Cu and In sites of a CIS cell with fixed Se atoms. With the resulting energy expression, CuIn{sub 3}Se{sub 5} and CuIn{sub 5}Se{sub 8} systems have been studied in the canonical ensemble. By analyzing the free energy landscape the transition temperature between a low-temperature ordered and a high-temperature disordered CuIn{sub 5}Se{sub 8} phase has been determined. Furthermore, grandcanonical ensemble simulations have been carried out, which provide the equilibrium Cu and In concentrations as a function of the chemical potentials {mu}{sub Cu} and {mu}{sub In}. Plateau regions for the CuInSe{sub 2} and the CuIn{sub 5}Se{sub 8} phases have been found and analyzed for different temperatures.
Studying the Effect of a Competitive Game Show in a Learning by Teaching Environment
Matsuda, Noboru; Yarzebinski, Evelyn; Keiser, Victoria; Raizada, Rohan; Stylianides, Gabriel J.; Koedinger, Kenneth R.
2013-01-01
In this paper we investigate how competition among tutees in the context of learning by teaching affects tutors' engagement as well as tutor learning. We conducted this investigation by incorporating a competitive Game Show feature into an online learning environment where students learn to solve algebraic equations by teaching a synthetic…
Sauerbraten, Rotkappchen und Goethe: The Quiz Show as an Introduction to German Studies.
White, Diane
1980-01-01
Proposes an adaptation of the quiz-show format for classroom use, discussing a set of rules and sample questions designed for beginning and intermediate German students. Presents questions based on German life and culture which are especially selected to encourage participation from students majoring in subjects other than German. (MES)
Sauerbraten, Rotkappchen und Goethe: The Quiz Show as an Introduction to German Studies.
White, Diane
1980-01-01
Proposes an adaptation of the quiz-show format for classroom use, discussing a set of rules and sample questions designed for beginning and intermediate German students. Presents questions based on German life and culture which are especially selected to encourage participation from students majoring in subjects other than German. (MES)
Directory of Open Access Journals (Sweden)
Ambrish Singh
2015-08-01
Full Text Available The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl-21H,23H-porphyrin (HPTB, 5,10,15,20-tetra(4-pyridyl-21H,23H-porphyrin (T4PP, 4,4′,4″,4‴-(porphyrin-5,10,15,20-tetrayltetrakis(benzoic acid (THP and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP was studied using electrochemical impedance spectroscopy (EIS, potentiodynamic polarization, scanning electrochemical microscopy (SECM and scanning electron microscopy (SEM techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.
Singh, Ambrish; Lin, Yuanhua; Quraishi, Mumtaz A; Olasunkanmi, Lukman O; Fayemi, Omolola E; Sasikumar, Yesudass; Ramaganthan, Baskar; Bahadur, Indra; Obot, Ime B; Adekunle, Abolanle S; Kabanda, Mwadham M; Ebenso, Eno E
2015-08-18
The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphyrin (HPTB), 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphyrin (T4PP), 4,4',4″,4‴-(porphyrin-5,10,15,20-tetrayl)tetrakis(benzoic acid) (THP) and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP) was studied using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, scanning electrochemical microscopy (SECM) and scanning electron microscopy (SEM) techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR) were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.
Energy Technology Data Exchange (ETDEWEB)
Albia, Jason R.; Albao, Marvin A., E-mail: maalbao@uplb.edu.ph [Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños, Los Baños 4031 (Philippines)
2015-03-15
Classical nucleation theory predicts that the evolution of mean island density with temperature during growth in one-dimensional systems obeys the Arrhenius relation. In this study, kinetic Monte Carlo simulations of a suitable atomistic lattice-gas model were performed to investigate the experimentally observed non-Arrhenius scaling behavior of island density in the case of one-dimensional Al islands grown on Si(100). Previously, it was proposed that adatom desorption resulted in a transition temperature signaling the departure from classical predictions. Here, the authors demonstrate that desorption above the transition temperature is not possible. Instead, the authors posit that the existence of a transition temperature is due to a combination of factors such as reversibility of island growth, presence of C-defects, adatom diffusion rates, as well as detachment rates at island ends. In addition, the authors show that the anomalous non-Arrhenius behavior vanishes when adatom binds irreversibly with C-defects as observed in In on Si(100) studies.
Energy Technology Data Exchange (ETDEWEB)
Campioni, Guillaume; Mounier, Claude [Commissariat a l' Energie Atomique, CEA, 31-33, rue de la Federation, 75752 Paris cedex (France)
2006-07-01
The main goal of the thesis about studies of cold neutrons sources (CNS) in research reactors was to create a complete set of tools to design efficiently CNS. The work raises the problem to run accurate simulations of experimental devices inside reactor reflector valid for parametric studies. On one hand, deterministic codes have reasonable computation times but introduce problems for geometrical description. On the other hand, Monte Carlo codes give the possibility to compute on precise geometry, but need computation times so important that parametric studies are impossible. To decrease this computation time, several developments were made in the Monte Carlo code TRIPOLI-4.4. An uncoupling technique is used to isolate a study zone in the complete reactor geometry. By recording boundary conditions (incoming flux), further simulations can be launched for parametric studies with a computation time reduced by a factor 60 (case of the cold neutron source of the Orphee reactor). The short response time allows to lead parametric studies using Monte Carlo code. Moreover, using biasing methods, the flux can be recorded on the surface of neutrons guides entries (low solid angle) with a further gain of running time. Finally, the implementation of a coupling module between TRIPOLI- 4.4 and the Monte Carlo code McStas for research in condensed matter field gives the possibility to obtain fluxes after transmission through neutrons guides, thus to have the neutron flux received by samples studied by scientists of condensed matter. This set of developments, involving TRIPOLI-4.4 and McStas, represent a complete computation scheme for research reactors: from nuclear core, where neutrons are created, to the exit of neutrons guides, on samples of matter. This complete calculation scheme is tested against ILL4 measurements of flux in cold neutron guides. (authors)
Institute of Scientific and Technical Information of China (English)
2016-01-01
Visitors look at plane models of the Commercial Aircraft Corp. of China, developer of the count,s first homegrown large passenger jet C919, during the Singapore Airshow on February 16. The biennial event is the largest airshow in Asia and one of the most important aviation and defense shows worldwide. A number of Chinese companies took part in the event during which Okay Airways, the first privately owned aidine in China, signed a deal to acquire 12 Boeing 737 jets.
Flint, R.B.; Halbmeijer, N.; Meesters, N.; Rosmalen, J. van; Reiss, I.; Dijk, M.; Simons, S.
2017-01-01
AIM: Using doxapram to treat neonates with apnoea of prematurity might avoid the need for endotracheal intubation and invasive ventilation. We studied whether doxapram prevented the need for intubation and identified the predictors of the success. METHODS: This was a retrospective study of preterm
Ivantsov, Ilya; Ferraz, Alvaro; Kochetov, Evgenii
2016-01-01
We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a key role in the abrupt destruction of the quasi long-range antiferromagnetic order in the lightly doped regime.
Ivantsov, Ilya; Ferraz, Alvaro; Kochetov, Evgenii
2016-12-01
We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a key role in the abrupt destruction of the quasi-long-range antiferromagnetic order in the lightly doped regime.
Oxygen-ordering phenomena in YBa2Cu3O6+x studied by Monte Carlo simulation
DEFF Research Database (Denmark)
Fiig, T.; Andersen, J.V.; Andersen, N.H.
1993-01-01
The oxygen order in YBa2Cu3O6+x has been investigated by Monte Carlo simulation with the two-dimensional anisotropic next-nearest-neighbor lattice gas model, the ASYNNNI model. For a specific set of interaction parameters we have calculated the structural phase diagram, the chemical potential...
Floris, F.; Filippi, C.; Amovilli, C.
2012-01-01
We present density functional theory (DFT) and quantum Monte Carlo (QMC) calculations of the glutamic acid and glutamate ion in vacuo and in various dielectric continuum media within the polarizable continuum model (PCM). In DFT, we employ the integral equation formalism variant of PCM while, in QMC
A Monte-Carlo study for the critical exponents of the three-dimensional O(6) model
Loison, D.
1999-09-01
Using Wolff's single-cluster Monte-Carlo update algorithm, the three-dimensional O(6)-Heisenberg model on a simple cubic lattice is simulated. With the help of finite size scaling we compute the critical exponents ν, β, γ and η. Our results agree with the field-theory predictions but not so well with the prediction of the series expansions.
Floris, F.; Filippi, Claudia; Amovilli, C.
2012-01-01
We present density functional theory (DFT) and quantum Monte Carlo (QMC) calculations of the glutamic acid and glutamate ion in vacuo and in various dielectric continuum media within the polarizable continuum model (PCM). In DFT, we employ the integral equation formalism variant of PCM while, in QMC
Monte-Carlo Method for Coalbed Methane Resource Assessment in Key Coal Mining Areas of China
Institute of Scientific and Technical Information of China (English)
Yang Yongguo; Chen Yuhua; Qin Yong; Cheng Qiuming
2008-01-01
Monte-Carlo method is used for estimating coalbed methane (CBM) resources in key coal mining areas of China. Monte-Carlo method is shown to be superior to the traditional volumetric method with constant parameters in the calculation of CBM resources. The focus of the article is to introduce the main algorithm and the realization of functions estimated by Monte-Carlo method, including selection of parameters, determination of distribution function, generation of pseudo-random numbers, and evaluation of the parameters corresponding to pseudo-random numbers. A specified software on the basis of Monte-Carlo method is developed using Visual C++ for the assessment of the CBM resources. A case study shows that calculation results using Monte-Carlo method have smaller error range in comparison with those using volumetric method.
Monte Carlo Hamiltonian: Linear Potentials
Institute of Scientific and Technical Information of China (English)
LUO Xiang-Qian; LIU Jin-Jiang; HUANG Chun-Qing; JIANG Jun-Qin; Helmut KROGER
2002-01-01
We further study the validity of the Monte Carlo Hamiltonian method. The advantage of the method,in comparison with the standard Monte Carlo Lagrangian approach, is its capability to study the excited states. Weconsider two quantum mechanical models: a symmetric one V(x) = |x|/2; and an asymmetric one V(x) = ∞, forx ＜ 0 and V(x) = x, for x ≥ 0. The results for the spectrum, wave functions and thermodynamical observables are inagreement with the analytical or Runge-Kutta calculations.
NIH study shows increased risk for two types of myotonic muscular dystrophy
Adults with a form of muscular dystrophy called myotonic muscular dystrophy (MMD) may be at increased risk of developing cancer, according to a study by investigators at the National Cancer Institute (NCI), part of the National Institutes of Health.
Excessive users of violent video games do not show emotional desensitization: an fMRI study.
Szycik, Gregor R; Mohammadi, Bahram; Hake, Maria; Kneer, Jonas; Samii, Amir; Münte, Thomas F; Te Wildt, Bert T
2016-04-16
Playing violent video games have been linked to long-term emotional desensitization. We hypothesized that desensitization effects in excessive users of violent video games should lead to decreased brain activations to highly salient emotional pictures in emotional sensitivity brain regions. Twenty-eight male adult subjects showing excessive long-term use of violent video games and age and education matched control participants were examined in two experiments using standardized emotional pictures of positive, negative and neutral valence. No group differences were revealed even at reduced statistical thresholds which speaks against desensitization of emotion sensitive brain regions as a result of excessive use of violent video games.
Diffusion Monte Carlo Study of Bond Dissociation Energies for BH2,B(OH)2, BCl2, and BCl
Institute of Scientific and Technical Information of China (English)
Hui-ran Li; Xin-lu Cheng; Hong Zhang
2012-01-01
On basis of bond dissociation energies (BDEs) for BH2,B(OH)2,BCl2,and BCl,the diffusion Monte Carlo (DMC) method is applied to explore the BDEs of HB-H,HOB-OH,ClB-Cl,and B-Cl.The effect of the choice of orbitals,as well as the backflow transformation,is studied.The Slater-Jastrow DMC algorithm gives BDEs of 359.1±0.12 kJ/mol for HB-H,410.5±0.50 kJ/mol for HOB-OH,357.8±1.46 kJ/mol for ClB-Cl,and 504.5±0.96 kJ/mol for B-Cl using B3PW91 orbitals and similar BDEs when B3LYP orbitals are used.DMC with backflow corrections (BF-DMC) gives a HB-H BDE of 369.9±0.12 kJ/mol which isclose to one of the available experimental value (375.8 kJ/mol).In the case of HOB-OH BDE,the BF-DMC calculation is 446.0±1.84 kJ/mol that is closer to the experimental BDE.The BF-DMC BDE for ClB-Cl is 343.2±2.34 kJ/mol and the BF-DMC B-Cl BDE is 523.3±0.33 kJ/mol,which are close to the experimental BDEs,341.9 and 530.0 kJ/mol,respectively.
Müller, M.; Binder, K.
2001-02-01
Using extensive Monte Carlo simulations, we study the phase diagram of a symmetric binary (AB) polymer blend confined into a thin film as a function of the film thickness D. The monomer-wall interactions are short ranged and antisymmetric, i.e., the left wall attracts the A component of the mixture with the same strength as the right wall does the B component, and this gives rise to a first order wetting transition in a semi-infinite geometry. The phase diagram and the crossover between different critical behaviors is explored. For large film thicknesses we find a first order interface localization-delocalization transition, and the phase diagram comprises two critical points, which are the finite film width analogies of the prewetting critical point. Using finite-size scaling techniques we locate these critical points, and present evidence of a two-dimensional Ising critical behavior. When we reduce the film width the two critical points approach the symmetry axis φ=1/2 of the phase diagram, and for D~2Rg we encounter a tricritical point. For an even smaller film thickness the interface localization-delocalization transition is second order, and we find a single critical point at φ=1/2. Measuring the probability distribution of the interface position, we determine the effective interaction between the wall and the interface. This effective interface potential depends on the lateral system size even away from the critical points. Its system size dependence stems from the large but finite correlation length of capillary waves. This finding gives direct evidence of a renormalization of the interface potential by capillary waves in the framework of a microscopic model.
Choi, Yu-Na; Kim, Hee-Joung; Cho, Hyo-Min; Lee, Chang-Lae; Park, Hye-Suk; Kim, Dae-Hong; Lee, Seung-Wan; Ryu, Hyun-Ju
2011-03-01
A photon counting detector based on semiconductor materials is a very promising approach for x-ray imaging. Cadmium zinc telluride (CZT) semiconductor has a high atomic number which results in higher absorption coefficients for x-rays. However, the CZT detectors exhibit several problems with hole trapping and charge sharing. Charge sharing occurs due to diffusion of charge and characteristic x-ray escape and scattered x-rays in the detectors. In this study, we evaluated the effect of interaction with CZT detector using Monte Carlo simulations. To demonstrate the effectiveness of CZT detector in clinical application, we reported confirmation of CNR improvement in K-edge images, and material decomposition using energy selective windows. X-ray energy spectrum acquired at 120 kVp tube voltage and 2 mm Al filtration and 10 cm added water phantom in the x-ray beam. Geant4 Application for Tomographic Emission (GATE) version 6.0 was used for a CZT crystal with size of 10x10 mm2 and thickness of 4 mm. The detector pixel with sizes of 0.09x0.09, 0.45x0.45, and 0.90x0.90 mm2 were simulated. For all pixel sizes, the x-ray spectra of the simulations were distorted towards the lower energy region. Because the characteristic x-rays add counts in the range of 20-40 keV. The magnitude of this deterioration is substantial for small pixel sizes. However, we demonstrated that the distortion of spectrum does not greatly affect the x-ray imaging. The GATE simulation model and these results may be used as a basis of development of energy-resolved photon counting x-ray detector. We believe that the CZT detector may enhance the detectability of multi-energy x-ray imaging.
Müller, M; Binder, K
2001-02-01
Using extensive Monte Carlo simulations, we study the phase diagram of a symmetric binary (AB) polymer blend confined into a thin film as a function of the film thickness D. The monomer-wall interactions are short ranged and antisymmetric, i.e., the left wall attracts the A component of the mixture with the same strength as the right wall does the B component, and this gives rise to a first order wetting transition in a semi-infinite geometry. The phase diagram and the crossover between different critical behaviors is explored. For large film thicknesses we find a first order interface localization-delocalization transition, and the phase diagram comprises two critical points, which are the finite film width analogies of the prewetting critical point. Using finite-size scaling techniques we locate these critical points, and present evidence of a two-dimensional Ising critical behavior. When we reduce the film width the two critical points approach the symmetry axis straight phi=1/2 of the phase diagram, and for D approximately 2R(g) we encounter a tricritical point. For an even smaller film thickness the interface localization-delocalization transition is second order, and we find a single critical point at straight phi=1/2. Measuring the probability distribution of the interface position, we determine the effective interaction between the wall and the interface. This effective interface potential depends on the lateral system size even away from the critical points. Its system size dependence stems from the large but finite correlation length of capillary waves. This finding gives direct evidence of a renormalization of the interface potential by capillary waves in the framework of a microscopic model.
Wang, Lang; Wang, Zheng; Jiang, Run; Yin, Yuhua; Li, Baohui
2017-03-15
The thermodynamic behaviors of a strongly charged polyelectrolyte chain in a poor solvent are studied using replica-exchange Monte-Carlo simulations on a lattice model, focusing on the effects of finite chain length and the solvent quality on the chain conformation and conformation transitions. The neutralizing counterions and solvent molecules are considered explicitly. The thermodynamic quantities that vary continuously with temperature over a wide range are computed using the multiple histogram reweighting method. Our results suggest that the strength of the short-range hydrophobic interaction, the chain length, and the temperature of the system, characterized by ε, N, and T, respectively, are important parameters that control the conformations of a charged chain. When ε is moderate, the competition between the electrostatic energy and the short-range hydrophobic interaction leads to rich conformations and conformation transitions for a longer chain with a fixed length. Our results have unambiguously demonstrated the stability of the n-pearl-necklace structures, where n has a maximum value and decreases with decreasing temperature. The maximum n value increases with increasing chain length. Our results have also demonstrated the first-order nature of the conformation transitions between the m-pearl and the (m-1)-pearl necklaces. With the increase of ε, the transition temperature increases and the first-order feature becomes more pronounced. It is deduced that at the thermodynamic limit of infinitely long chain length, the conformational transitions between the m-pearl and the (m-1)-pearl necklaces may remain first order when ε > 0 and m = 2 or 3. Pearl-necklace conformations cannot be observed when either ε is too large or N is too small. To observe a pearl-necklace conformation, the T value needs to be carefully chosen for simulations performed at only a single temperature.
Energy Technology Data Exchange (ETDEWEB)
Brown, F.B.; Sutton, T.M.
1996-02-01
This report is composed of the lecture notes from the first half of a 32-hour graduate-level course on Monte Carlo methods offered at KAPL. These notes, prepared by two of the principle developers of KAPL`s RACER Monte Carlo code, cover the fundamental theory, concepts, and practices for Monte Carlo analysis. In particular, a thorough grounding in the basic fundamentals of Monte Carlo methods is presented, including random number generation, random sampling, the Monte Carlo approach to solving transport problems, computational geometry, collision physics, tallies, and eigenvalue calculations. Furthermore, modern computational algorithms for vector and parallel approaches to Monte Carlo calculations are covered in detail, including fundamental parallel and vector concepts, the event-based algorithm, master/slave schemes, parallel scaling laws, and portability issues.
Material Rhetoric: Spreading Stones and Showing Bones in the Study of Prehistory
Van Reybrouck, D.; de Bont, R.; Rock, J.
2009-01-01
Since the linguistic turn, the role of rhetoric in the circulation and the popular representation of knowledge has been widely accepted in science studies. This article aims to analyze not a textual form of scientific rhetoric, but the crucial role of materiality in scientific debates. It introduces
Affiliation, joint venture or PSO? Case studies show why provider strategies differ.
1998-03-01
Joint venture, affiliation or PSO? Here are three case studies of providers who chose different paths under Medicare risk, plus some key questions you'll want to ask of your own provider organization. Learn from these examples so you'll make the best contracting decisions.
Material Rhetoric: Spreading Stones and Showing Bones in the Study of Prehistory
Van Reybrouck, D.; de Bont, R.; Rock, J.
2009-01-01
Since the linguistic turn, the role of rhetoric in the circulation and the popular representation of knowledge has been widely accepted in science studies. This article aims to analyze not a textual form of scientific rhetoric, but the crucial role of materiality in scientific debates. It introduces
Show Me the Money! Why Higher Ed Should Help K-12 Do Economic Impact Studies
Alam, Nadia
2010-01-01
In education, economic impact studies have been largely the product of higher education institutions. Colleges and universities have recognized that they can cultivate public, political and financial support by effectively demonstrating their high return-on-investment value. For more than a decade, all types of higher education institutions have…