WorldWideScience

Sample records for aerosol dynamics simulator

  1. Parallel Monte Carlo simulation of aerosol dynamics

    KAUST Repository

    Zhou, K.

    2014-01-01

    A highly efficient Monte Carlo (MC) algorithm is developed for the numerical simulation of aerosol dynamics, that is, nucleation, surface growth, and coagulation. Nucleation and surface growth are handled with deterministic means, while coagulation is simulated with a stochastic method (Marcus-Lushnikov stochastic process). Operator splitting techniques are used to synthesize the deterministic and stochastic parts in the algorithm. The algorithm is parallelized using the Message Passing Interface (MPI). The parallel computing efficiency is investigated through numerical examples. Near 60% parallel efficiency is achieved for the maximum testing case with 3.7 million MC particles running on 93 parallel computing nodes. The algorithm is verified through simulating various testing cases and comparing the simulation results with available analytical and/or other numerical solutions. Generally, it is found that only small number (hundreds or thousands) of MC particles is necessary to accurately predict the aerosol particle number density, volume fraction, and so forth, that is, low order moments of the Particle Size Distribution (PSD) function. Accurately predicting the high order moments of the PSD needs to dramatically increase the number of MC particles. 2014 Kun Zhou et al.

  2. Modelization and numerical simulation of atmospheric aerosols dynamics

    International Nuclear Information System (INIS)

    Debry, Edouard

    2004-01-01

    Chemical-transport models are now able to describe in a realistic way gaseous pollutants behavior in the atmosphere. Nevertheless atmospheric pollution also exists as a fine suspended particles, called aerosols which interact with gaseous phase, solar radiation, and have their own dynamic behavior. The goal of this thesis is the modelization and numerical simulation of the General Dynamic Equation of aerosols (GDE). Part I deals with some theoretical aspects of aerosol modelization. Part II is dedicated to the building of one size resolved aerosol model (SIREAM). In part III we perform the reduction of this model in order to use it in dispersion models as POLAIR3D. Several modelization issues are still opened: organic aerosol matter, externally mixed aerosols, coupling with turbulent mixing, and nano-particles. (author) [fr

  3. Modelling and numerical simulation of the General Dynamic Equation of aerosols; Modelisation et simulation des aerosols atmospheriques

    Energy Technology Data Exchange (ETDEWEB)

    Debry, E.

    2005-01-15

    Chemical-transport models are now able to describe in a realistic way gaseous pollutants behavior in the atmosphere. Nevertheless atmospheric pollution also exists as fine suspended particles, called aerosols, which interact with gaseous phase, solar radiation, and have their own dynamic behavior. The goal of this thesis is the modelling and numerical simulation of the General Dynamic Equation of aerosols (GDE). Part I deals with some theoretical aspects of aerosol modelling. Part II is dedicated to the building of one size resolved aerosol model (SIREAM). In part III we perform the reduction of this model in order to use it in dispersion models as POLAIR3D. Several modelling issues are still opened: organic aerosol matter, externally mixed aerosols, coupling with turbulent mixing, and nano-particles. (author)

  4. Parallel Monte Carlo simulation of aerosol dynamics

    KAUST Repository

    Zhou, K.; He, Z.; Xiao, M.; Zhang, Z.

    2014-01-01

    is simulated with a stochastic method (Marcus-Lushnikov stochastic process). Operator splitting techniques are used to synthesize the deterministic and stochastic parts in the algorithm. The algorithm is parallelized using the Message Passing Interface (MPI

  5. Molecular dynamics simulations of laser disintegration of amorphous aerosol particles with spatially nonuniform absorption

    International Nuclear Information System (INIS)

    Schoolcraft, Tracy A.; Constable, Gregory S.; Jackson, Bryan; Zhigilei, Leonid V.; Garrison, Barbara J.

    2001-01-01

    A series of molecular dynamics (MD) simulations are performed in order to provide qualitative information on the mechanisms of disintegration of aerosol particles as used in aerosol mass spectrometry. Three generic types of aerosol particles are considered: strongly absorbing particles with homogeneous composition, transparent particles with absorbing inclusion, and absorbing particles with transparent inclusion. To study the effect of the mechanical properties of the aerosol material on the disintegration process, the results for crystalline (brittle) and amorphous (ductile) particles are compared. For large laser fluences, nearly complete dissociation of the absorbing material is observed, whereas the nonabsorbing portions remain fairly intact. Because large fluences can cause photofragmentation of constituent molecules, multiple pulses at low laser fluence and/or lasers with different wavelengths are recommended for the best representative sampling of multicomponent aerosol particles in laser desorption/ionization (LDI) mass spectrometry

  6. Instantaneous aerosol dynamics in a turbulent flow

    KAUST Repository

    Zhou, Kun

    2012-01-01

    Dibutyl phthalate aerosol particles evolution dynamics in a turbulent mixing layer is simulated by means of direct numerical simulation for the flow field and the direct quadrature method of moments for the aerosol evolution. Most par

  7. A size-composition resolved aerosol model for simulating the dynamics of externally mixed particles: SCRAM (v 1.0)

    Science.gov (United States)

    Zhu, S.; Sartelet, K. N.; Seigneur, C.

    2015-06-01

    The Size-Composition Resolved Aerosol Model (SCRAM) for simulating the dynamics of externally mixed atmospheric particles is presented. This new model classifies aerosols by both composition and size, based on a comprehensive combination of all chemical species and their mass-fraction sections. All three main processes involved in aerosol dynamics (coagulation, condensation/evaporation and nucleation) are included. The model is first validated by comparison with a reference solution and with results of simulations using internally mixed particles. The degree of mixing of particles is investigated in a box model simulation using data representative of air pollution in Greater Paris. The relative influence on the mixing state of the different aerosol processes (condensation/evaporation, coagulation) and of the algorithm used to model condensation/evaporation (bulk equilibrium, dynamic) is studied.

  8. Evaluation of Vapor Pressure Estimation Methods for Use in Simulating the Dynamic of Atmospheric Organic Aerosols

    Directory of Open Access Journals (Sweden)

    A. J. Komkoua Mbienda

    2013-01-01

    Lee and Kesler (LK, and Ambrose-Walton (AW methods for estimating vapor pressures ( are tested against experimental data for a set of volatile organic compounds (VOC. required to determine gas-particle partitioning of such organic compounds is used as a parameter for simulating the dynamic of atmospheric aerosols. Here, we use the structure-property relationships of VOC to estimate . The accuracy of each of the aforementioned methods is also assessed for each class of compounds (hydrocarbons, monofunctionalized, difunctionalized, and tri- and more functionalized volatile organic species. It is found that the best method for each VOC depends on its functionality.

  9. Aerosol transport simulations in indoor and outdoor environments using computational fluid dynamics (CFD)

    Science.gov (United States)

    Landazuri, Andrea C.

    This dissertation focuses on aerosol transport modeling in occupational environments and mining sites in Arizona using computational fluid dynamics (CFD). The impacts of human exposure in both environments are explored with the emphasis on turbulence, wind speed, wind direction and particle sizes. Final emissions simulations involved the digitalization process of available elevation contour plots of one of the mining sites to account for realistic topographical features. The digital elevation map (DEM) of one of the sites was imported to COMSOL MULTIPHYSICSRTM for subsequent turbulence and particle simulations. Simulation results that include realistic topography show considerable deviations of wind direction. Inter-element correlation results using metal and metalloid size resolved concentration data using a Micro-Orifice Uniform Deposit Impactor (MOUDI) under given wind speeds and directions provided guidance on groups of metals that coexist throughout mining activities. Groups between Fe-Mg, Cr-Fe, Al-Sc, Sc-Fe, and Mg-Al are strongly correlated for unrestricted wind directions and speeds, suggesting that the source may be of soil origin (e.g. ore and tailings); also, groups of elements where Cu is present, in the coarse fraction range, may come from mechanical action mining activities and saltation phenomenon. Besides, MOUDI data under low wind speeds (Computational Fluid Dynamics can be used as a source apportionment tool to identify areas that have an effect over specific sampling points and susceptible regions under certain meteorological conditions, and these conclusions can be supported with inter-element correlation matrices and lead isotope analysis, especially since there is limited access to the mining sites. Additional results concluded that grid adaption is a powerful tool that allows to refine specific regions that require lots of detail and therefore better resolve flow detail, provides higher number of locations with monotonic convergence than the

  10. Numerical simulations of mixing conditions and aerosol dynamics in the CERN CLOUD chamber

    CERN Document Server

    Voigtländer, J; Rondo, L; Kürten, A; Stratmann, F

    2012-01-01

    To study the effect of galactic cosmic rays on aerosols and clouds, the Cosmics Leaving OUtdoor Droplets (CLOUD) project was established. Experiments are carried out at a 26.1 m3 tank at CERN (Switzerland). In the experiments, the effect of ionizing radiation on H2SO4 particle formation and growth is investigated. To evaluate the experimental configuration, the experiment was simulated using a coupled multidimensional computational fluid dynamics (CFD) – particle model. In the model the coupled fields of gas/vapor species, temperature, flow velocity and particle properties were computed to investigate mixing state and mixing times of the CLOUD tank's contents. Simulation results show that a 1-fan configuration, as used in first experiments, may not be sufficient to ensure a homogeneously mixed chamber. To mix the tank properly, two fans and sufficiently high fan speeds are necessary. The 1/e response times for instantaneous changes of wall temperature and saturation ratio were found to be in the order of fe...

  11. Cloud droplet activation mechanisms of amino acid aerosol particles: insight from molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    Xin Li

    2013-07-01

    Full Text Available Atmospheric amino acids constitute a large fraction of water-soluble organic nitrogen compounds in aerosol particles, and have been confirmed as effective cloud condensation nuclei (CCN materials in laboratory experiments. We present a molecular dynamics (MD study of six amino acids with different structures and chemical properties that are relevant to the remote marine atmospheric aerosol–cloud system, with the aim of investigating the detailed mechanism of their induced changes in surface activity and surface tension, which are important properties for cloud drop activation. Distributions and orientations of the amino acid molecules are studied; these l-amino acids are serine (SER, glycine (GLY, alanine (ALA, valine (VAL, methionine (MET and phenylalanine (PHE and are categorised as hydrophilic and amphiphilic according to their affinities to water. The results suggest that the presence of surface-concentrated amphiphilic amino acid molecules give rise to enhanced Lennard–Jones repulsion, which in turn results in decreased surface tension of a planar interface and an increased surface tension of the spherical interface of droplets with diameters below 10 nm. The observed surface tension perturbation for the different amino acids under study not only serves as benchmark for future studies of more complex systems, but also shows that amphiphilic amino acids are surface active. The MD simulations used in this study reproduce experimental results of surface tension measurements for planar interfaces and the method is therefore applicable for spherical interfaces of nano-size for which experimental measurements are not possible to conduct.

  12. Simulated Field Trials Using an Indoor Aerosol Test Chamber

    National Research Council Canada - National Science Library

    Semler, D. D; Roth, A. P; Semler, K. A; Nolan, P. M

    2004-01-01

    .... In this method, the aerosol chamber control software manipulates circulation fan speeds, chamber vacuum and agent spray times to produce a simulated dynamic cloud within the aerosol test chamber...

  13. Simulated Field Trials Using An Indoor Aerosol Test Chamber

    National Research Council Canada - National Science Library

    Semler, D. D; Roth, A. P; Semler, K. A; Nolan, P. M

    2004-01-01

    .... In this method, the aerosol chamber control software manipulates circulation fan speeds, chamber vacuum and agent spray times to produce a simulated dynamic cloud within the aerosol test chamber...

  14. Simulating Marine New Particle Formation and Growth Using the M7 Modal Aerosol Dynamics Modal

    Directory of Open Access Journals (Sweden)

    Ciaran Monahan

    2010-01-01

    Full Text Available A modal atmospheric aerosol model (M7 is evaluated in terms of predicting marine new particle formation and growth. Simulations were carried out for three different nucleation schemes involving (1 kinetic self-nucleation of OIO (2 nucleation via OIO activation by H2SO4 and (3 nucleation via OIO activation by H2SO4 plus condensation of a low-volatility organic vapour. Peak OIO and H2SO4 vapour concentrations were both limited to 6×106 molecules cm-3 at noontime while the peak organic vapour concentration was limited to 12×106 molecules cm-3. All simulations produced significant concentrations of new particles in the Aitken mode. From a base case particle concentration of 222 cm-3 at radii >15 nm, increases in concentrations to 366 cm-3 were predicted from the OIO-OIO case, 722 cm-3 for the OIO-H2SO4 case, and 1584 cm-3 for the OIO-H2SO4 case with additional condensing organic vapours. The results indicate that open ocean new particle production is feasible for clean conditions; however, new particle production becomes most significant when an additional condensable organic vapour is available to grow the newly formed particles to larger sizes. Comparison to sectional model for a typical case study demonstrated good agreement and the validity of using the modal model.

  15. DSMC multicomponent aerosol dynamics: Sampling algorithms and aerosol processes

    Science.gov (United States)

    Palaniswaamy, Geethpriya

    The post-accident nuclear reactor primary and containment environments can be characterized by high temperatures and pressures, and fission products and nuclear aerosols. These aerosols evolve via natural transport processes as well as under the influence of engineered safety features. These aerosols can be hazardous and may pose risk to the public if released into the environment. Computations of their evolution, movement and distribution involve the study of various processes such as coagulation, deposition, condensation, etc., and are influenced by factors such as particle shape, charge, radioactivity and spatial inhomogeneity. These many factors make the numerical study of nuclear aerosol evolution computationally very complicated. The focus of this research is on the use of the Direct Simulation Monte Carlo (DSMC) technique to elucidate the role of various phenomena that influence the nuclear aerosol evolution. In this research, several aerosol processes such as coagulation, deposition, condensation, and source reinforcement are explored for a multi-component, aerosol dynamics problem in a spatially homogeneous medium. Among the various sampling algorithms explored the Metropolis sampling algorithm was found to be effective and fast. Several test problems and test cases are simulated using the DSMC technique. The DSMC results obtained are verified against the analytical and sectional results for appropriate test problems. Results show that the assumption of a single mean density is not appropriate due to the complicated effect of component densities on the aerosol processes. The methods developed and the insights gained will also be helpful in future research on the challenges associated with the description of fission product and aerosol releases.

  16. Molecular dynamics simulation of the local concentration and structure in multicomponent aerosol nanoparticles under atmospheric conditions.

    Science.gov (United States)

    Karadima, Katerina S; Mavrantzas, Vlasis G; Pandis, Spyros N

    2017-06-28

    Molecular dynamics (MD) simulations were employed to investigate the local structure and local concentration in atmospheric nanoparticles consisting of an organic compound (cis-pinonic acid or n-C 30 H 62 ), sulfate and ammonium ions, and water. Simulations in the isothermal-isobaric (NPT) statistical ensemble under atmospheric conditions with a prespecified number of molecules of the abovementioned compounds led to the formation of a nanoparticle. Calculations of the density profiles of all the chemical species in the nanoparticle, the corresponding radial pair distribution functions, and their mobility inside the nanoparticle revealed strong interactions developing between sulfate and ammonium ions. However, sulfate and ammonium ions prefer to populate the central part of the nanoparticle under the simulated conditions, whereas organic molecules like to reside at its outer surface. Sulfate and ammonium ions were practically immobile; in contrast, the organic molecules exhibited appreciable mobility at the outer surface of the nanoparticle. When the organic compound was a normal alkane (e.g. n-C 30 H 62 ), a well-organized (crystalline-like) phase was rapidly formed at the free surface of the nanoparticle and remained separate from the rest of the species.

  17. Instantaneous aerosol dynamics in a turbulent flow

    KAUST Repository

    Zhou, Kun

    2012-01-01

    Dibutyl phthalate aerosol particles evolution dynamics in a turbulent mixing layer is simulated by means of direct numerical simulation for the flow field and the direct quadrature method of moments for the aerosol evolution. Most par-ticles are nucleated in a thin layer region corresponding to a specific narrow temperature range near the cool stream side. However, particles undergo high growth rate on the hot stream side due to condensation. Coagulation decreases the total particle number density at a rate which is highly correlated to the in-stantaneous number density.

  18. The Dynamics of Aerosols in Condensational Scrubbers

    DEFF Research Database (Denmark)

    Johannessen, Jens Tue; Christensen, Jan A.; Simonsen, Ole

    1997-01-01

    A mathematical model for the simulation of the dynamics of aerosol change in condensational scrubbers and scrubbing condensers is proposed. The model is applicable for packed column gas/liquid contact when plug flow can be assumed. The model is compared with experimental data for particle removal...... for their estimation is proposed. The behaviour of scrubbers and condensers for some important technical applications is demonstrated by model simulations. (C) 1997 Elsevier Science Ltd....

  19. Dynamics of neutral and charged aerosol particles

    Energy Technology Data Exchange (ETDEWEB)

    Leppae, J.

    2012-07-01

    Atmospheric aerosol particles have various climate effects and adverse health effects, which both depend on the size and number concentration of the particles. Freshly-formed particles are not large enough to impact neither health nor climate and they are most susceptible to removal by collisions with larger pre-existing particles. Consequently, the knowledge of both the formation and the growth rate of particles are crucially important when assessing the health and climate effects of atmospheric new particle formation. The purpose of this thesis is to increase our knowledge of the dynamics of neutral and charged aerosol particles with a specific interest towards the particle growth rate and processes affecting the aerosol charging state. A new model, Ion-UHMA, which simulates the dynamics of neutral and charged particles, was developed for this purpose. Simple analytical formulae that can be used to estimate the growth rate due to various processes were derived and used to study the effects of charged particles on the growth rate. It was found that the growth rate of a freshly-formed particle population due to condensation and coagulation could be significantly increased when a considerable fraction of the particles are charged. Finally, recent data-analysis methods that have been applied to the aerosol charging states obtained from the measurements were modified for a charge asymmetric framework. The methods were then tested on data obtained from aerosol dynamics simulations. The methods were found to be able to provide reasonable estimates on the growth rate and proportion of particles formed via ion-induced nucleation, provided that the growth rate is high enough and that the charged particles do not grow much more rapidly than the neutral ones. A simple procedure for estimating whether the methods are suitable for analysing data obtained in specific conditions was provided. In this thesis, the dynamics of neutral and charged aerosol particles were studied in

  20. Global simulations of aerosol processing in clouds

    Directory of Open Access Journals (Sweden)

    C. Hoose

    2008-12-01

    Full Text Available An explicit and detailed representation of in-droplet and in-crystal aerosol particles in stratiform clouds has been introduced in the global aerosol-climate model ECHAM5-HAM. The new scheme allows an evaluation of the cloud cycling of aerosols and an estimation of the relative contributions of nucleation and collision scavenging, as opposed to evaporation of hydrometeors in the global aerosol processing by clouds. On average an aerosol particle is cycled through stratiform clouds 0.5 times. The new scheme leads to important changes in the simulated fraction of aerosol scavenged in clouds, and consequently in the aerosol wet deposition. In general, less aerosol is scavenged into clouds with the new prognostic treatment than what is prescribed in standard ECHAM5-HAM. Aerosol concentrations, size distributions, scavenged fractions and cloud droplet concentrations are evaluated and compared to different observations. While the scavenged fraction and the aerosol number concentrations in the marine boundary layer are well represented in the new model, aerosol optical thickness, cloud droplet number concentrations in the marine boundary layer and the aerosol volume in the accumulation and coarse modes over the oceans are overestimated. Sensitivity studies suggest that a better representation of below-cloud scavenging, higher in-cloud collision coefficients, or a reduced water uptake by seasalt aerosols could reduce these biases.

  1. Advance in research on aerosol deposition simulation methods

    International Nuclear Information System (INIS)

    Liu Keyang; Li Jingsong

    2011-01-01

    A comprehensive analysis of the health effects of inhaled toxic aerosols requires exact data on airway deposition. A knowledge of the effect of inhaled drugs is essential to the optimization of aerosol drug delivery. Sophisticated analytical deposition models can be used for the computation of total, regional and generation specific deposition efficiencies. The continuously enhancing computer seem to allow us to study the particle transport and deposition in more and more realistic airway geometries with the help of computational fluid dynamics (CFD) simulation method. In this article, the trends in aerosol deposition models and lung models, and the methods for achievement of deposition simulations are also reviewed. (authors)

  2. Aerosol simulation including chemical and nuclear reactions

    International Nuclear Information System (INIS)

    Marwil, E.S.; Lemmon, E.C.

    1985-01-01

    The numerical simulation of aerosol transport, including the effects of chemical and nuclear reactions presents a challenging dynamic accounting problem. Particles of different sizes agglomerate and settle out due to various mechanisms, such as diffusion, diffusiophoresis, thermophoresis, gravitational settling, turbulent acceleration, and centrifugal acceleration. Particles also change size, due to the condensation and evaporation of materials on the particle. Heterogeneous chemical reactions occur at the interface between a particle and the suspending medium, or a surface and the gas in the aerosol. Homogeneous chemical reactions occur within the aersol suspending medium, within a particle, and on a surface. These reactions may include a phase change. Nuclear reactions occur in all locations. These spontaneous transmutations from one element form to another occur at greatly varying rates and may result in phase or chemical changes which complicate the accounting process. This paper presents an approach for inclusion of these effects on the transport of aerosols. The accounting system is very complex and results in a large set of stiff ordinary differential equations (ODEs). The techniques for numerical solution of these ODEs require special attention to achieve their solution in an efficient and affordable manner. 4 refs

  3. Containment aerosol behaviour simulation studies in the BARC nuclear aerosol test facility

    International Nuclear Information System (INIS)

    Mayya, Y.S.; Sapra, B.K.; Khan, Arshad; Sunny, Faby; Nair, R.N.; Raghunath, Radha; Tripathi, R.M.; Markandeya, S.G.; Puranik, V.D.; Ghosh, A.K.; Kushwaha, H.S.; Shreekumar, K.P.; Padmanabhan, P.V.A.; Murthy, P.S.S.; Venlataramani, N.

    2005-02-01

    A Nuclear Aerosol Test Facility (NATF) has been built and commissioned at Bhabha Atomic Research Centre to carry out simulation studies on the behaviour of aerosols released into the reactor containment under accident conditions. This report also discusses some new experimental techniques for estimation of density of metallic aggregates. The experimental studies have shown that the dynamic densities of aerosol aggregates are far lower than their material densities as expected by the well-known fractal theory of aggregates. In the context of codes, this has significant bearing in providing a mechanistic basis for the input density parameter used in estimating the aerosol evolution characteristics. The data generated under the quiescent and turbulent conditions and the information on aggregate densities are now being subjected to the validation of the aerosol behaviour codes. (author)

  4. Dynamic-chemistry-aerosol modelling interaction: the ESCOMPTE 2001 experiment

    International Nuclear Information System (INIS)

    Cousin, F.

    2004-09-01

    After most pollution studies independently devoted to gases and aerosols, there now appears an urgent need to consider their interactions. In this view, an aerosol module has been implemented in the Meso-NH-C model to simulate two IOPs documented during the ESCOMPTE campaign which took place in the Marseille/Fos-Berre region in June-July 2001. First, modelled dynamic parameters (winds, temperatures, boundary layer thickness) and gaseous chemistry have been validated with measurements issued from the exhaustive ESCOMPTE database. Sensitivity analysis have also been performed using different gaseous emission inventories at various resolution. These simulations have illustrated the deep impact of both synoptic and local dynamics on observed ozone concentrations on June 24 (IOP2b) in the ESCOMPTE domain. Afterwards, the ORISAM aerosol module has been introduced into the Meso-NH-C model. Dynamics, gaseous chemistry and aerosol processes have thus been coupled on-line. The particulate pollution episode on June 24 (IOP2b) has been characterised through a satisfactory comparison, specially from sub-micron particles, between modelling and measurements at different representative stations in the domain. This study, with validation of the particulate emission inventory has also highlighted the need for future improvements, such as further characterisation of organic and inorganic aerosol species and consideration of coarse particles. Aerosol impact on gaseous chemistry has been preliminary approached in view of future development and modification to be given to the Meso-NH-C model. (author)

  5. Numerical solutions of the aerosol general dynamic equation for nuclear reactor safety studies

    International Nuclear Information System (INIS)

    Park, J.W.

    1988-01-01

    Methods and approximations inherent in modeling of aerosol dynamics and evolution for nuclear reactor source term estimation have been investigated. Several aerosol evolution problems are considered to assess numerical methods of solving the aerosol dynamic equation. A new condensational growth model is constructed by generalizing Mason's formula to arbitrary particle sizes, and arbitrary accommodation of the condensing vapor and background gas at particle surface. Analytical solution is developed for the aerosol growth equation employing the new condensation model. The space-dependent aerosol dynamic equation is solved to assess implications of spatial homogenization of aerosol distributions. The results of our findings are as follows. The sectional method solving the aerosol dynamic equation is quite efficient in modeling of coagulation problems, but should be improved for simulation of strong condensation problems. The J-space transform method is accurate in modeling of condensation problems, but is very slow. For the situation considered, the new condensation model predicts slower aerosol growth than the corresponding isothermal model as well as Mason's model, the effect of partial accommodation is considerable on the particle evolution, and the effect of the energy accommodation coefficient is more pronounced than that of the mass accommodation coefficient. For the initial conditions considered, the space-dependent aerosol dynamics leads to results that are substantially different from those based on the spatially homogeneous aerosol dynamic equation

  6. Methods and Tools to allow molecular flow simulations to be coupled to higher level continuum descriptions of flows in porous/fractured media and aerosol/dust dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Loyalka, Sudarshan [Univ. of Missouri, Columbia, MO (United States)

    2015-04-09

    The purpose of this project was to develop methods and tools that will aid in safety evaluation of nuclear fuels and licensing of nuclear reactors relating to accidents.The objectives were to develop more detailed and faster computations of fission product transport and aerosol evolution as they generally relate to nuclear fuel and/or nuclear reactor accidents. The two tasks in the project related to molecular transport in nuclear fuel and aerosol transport in reactor vessel and containment. For both the tasks, explorations of coupling of Direct Simulation Monte Carlo with Navier-Stokes solvers or the Sectional method were not successful. However, Mesh free methods for the Direct Simulation Monte Carlo method were successfully explored.These explorations permit applications to porous and fractured media, and arbitrary geometries.The computations were carried out in Mathematica and are fully parallelized. The project has resulted in new computational tools (algorithms and programs) that will improve the fidelity of computations to actual physics, chemistry and transport of fission products in the nuclear fuel and aerosol in reactor primary and secondary containments.

  7. Formation and dynamic change of aerosol particles

    International Nuclear Information System (INIS)

    Kasahara, Mikio

    1986-01-01

    Processes of aerosol particle nucleation are roughly grouped into two types. In one, aerosol is produced as a result of dispersion of solid or liquid by mechanical force while in the other it is formed through phase transition from gas to solid or liquid due to cohesion caused by cooling, expansion or chemical reaction. This article reviews various aspects of aerosol particle nucleation through the latter type of processes and behaviors of the particles formed. Gas-to-particle conversion processes are divided into those of homogeneous and heterogeneous nucleation, and the former include homogeneous homomolecular and homogeneous heteromolecular nucleation processes. Here, homoneneous homomolecular nucleation is described centering on the theories proposed by Backer and Doring-Zeldovich-Volmer-Frenkel while homogeneous heteromolecular systems are outlined citing the theory developed by Kiang and Stauffer. Heterogeneous nucleation (or heterogeneous condensation) is discussed on the basis of the relationship between the mean free path of air molecules and the particle size. Various theories for particle formation and growth are listed and briefly outlined. Some of them are compared with experimental results. Models are cited to explain behaviors of aerosol particles after being formed. Also described is simulation of particle nucleation and growth in relation to atmospheric pollution and possible accidents of liquid-metal fast breeder reactors. (Nogami, K.)

  8. Aerosol dynamics within and above forest in relation to turbulent transport and dry deposition

    DEFF Research Database (Denmark)

    Rannik, Üllar; Zhou, Luxi; Zhou, Putian

    2016-01-01

    of 10 days in May 2013 to a pine forest site in southern Finland. The period was characterized by frequent new particle formation events and simultaneous intensive aerosol transformation. The aim of the study was to analyze and quantify the role of aerosol and ABL dynamics in the vertical transport...... of aerosols. It was of particular interest to what extent the fluxes above the canopy deviate from the particle dry deposition on the canopy foliage due to the above-mentioned processes. The model simulations revealed that the particle concentration change due to aerosol dynamics frequently exceeded...... the effect of particle deposition by even an order of magnitude or more. The impact was, however, strongly dependent on particle size and time. In spite of the fact that the timescale of turbulent transfer inside the canopy is much smaller than the timescales of aerosol dynamics and dry deposition, leading...

  9. Aerosol dynamics within and above forest in relation to turbulent transport and dry deposition

    Directory of Open Access Journals (Sweden)

    Ü. Rannik

    2016-03-01

    Full Text Available A 1-D atmospheric boundary layer (ABL model coupled with a detailed atmospheric chemistry and aerosol dynamical model, the model SOSAA, was used to predict the ABL and detailed aerosol population (characterized by the number size distribution time evolution. The model was applied over a period of 10 days in May 2013 to a pine forest site in southern Finland. The period was characterized by frequent new particle formation events and simultaneous intensive aerosol transformation. The aim of the study was to analyze and quantify the role of aerosol and ABL dynamics in the vertical transport of aerosols. It was of particular interest to what extent the fluxes above the canopy deviate from the particle dry deposition on the canopy foliage due to the above-mentioned processes. The model simulations revealed that the particle concentration change due to aerosol dynamics frequently exceeded the effect of particle deposition by even an order of magnitude or more. The impact was, however, strongly dependent on particle size and time. In spite of the fact that the timescale of turbulent transfer inside the canopy is much smaller than the timescales of aerosol dynamics and dry deposition, leading us to assume well-mixed properties of air, the fluxes at the canopy top frequently deviated from deposition inside the forest. This was due to transformation of aerosol concentration throughout the ABL and resulting complicated pattern of vertical transport. Therefore we argue that the comparison of timescales of aerosol dynamics and deposition defined for the processes below the flux measurement level do not unambiguously describe the importance of aerosol dynamics for vertical transport above the canopy. We conclude that under dynamical conditions reported in the current study the micrometeorological particle flux measurements can significantly deviate from the dry deposition into the canopy. The deviation can be systematic for certain size ranges so that the

  10. Dynamical response of Mediterranean precipitation to greenhouse gases and aerosols

    Directory of Open Access Journals (Sweden)

    T. Tang

    2018-06-01

    Full Text Available Atmospheric aerosols and greenhouse gases affect cloud properties, radiative balance and, thus, the hydrological cycle. Observations show that precipitation has decreased in the Mediterranean since the beginning of the 20th century, and many studies have investigated possible mechanisms. So far, however, the effects of aerosol forcing on Mediterranean precipitation remain largely unknown. Here we compare the modeled dynamical response of Mediterranean precipitation to individual forcing agents in a set of global climate models (GCMs. Our analyses show that both greenhouse gases and aerosols can cause drying in the Mediterranean and that precipitation is more sensitive to black carbon (BC forcing than to well-mixed greenhouse gases (WMGHGs or sulfate aerosol. In addition to local heating, BC appears to reduce precipitation by causing an enhanced positive sea level pressure (SLP pattern similar to the North Atlantic Oscillation–Arctic Oscillation, characterized by higher SLP at midlatitudes and lower SLP at high latitudes. WMGHGs cause a similar SLP change, and both are associated with a northward diversion of the jet stream and storm tracks, reducing precipitation in the Mediterranean while increasing precipitation in northern Europe. Though the applied forcings were much larger, if forcings are scaled to those of the historical period of 1901–2010, roughly one-third (31±17 % of the precipitation decrease would be attributable to global BC forcing with the remainder largely attributable to WMGHGs, whereas global scattering sulfate aerosols would have negligible impacts. Aerosol–cloud interactions appear to have minimal impacts on Mediterranean precipitation in these models, at least in part because many simulations did not fully include such processes; these merit further study. The findings from this study suggest that future BC and WMGHG emissions may significantly affect regional water resources, agricultural practices, ecosystems and

  11. Cloud-Resolving Model Simulations of Aerosol-Cloud Interactions Triggered by Strong Aerosol Emissions in the Arctic

    Science.gov (United States)

    Wang, H.; Kravitz, B.; Rasch, P. J.; Morrison, H.; Solomon, A.

    2014-12-01

    Previous process-oriented modeling studies have highlighted the dependence of effectiveness of cloud brightening by aerosols on cloud regimes in warm marine boundary layer. Cloud microphysical processes in clouds that contain ice, and hence the mechanisms that drive aerosol-cloud interactions, are more complicated than in warm clouds. Interactions between ice particles and liquid drops add additional levels of complexity to aerosol effects. A cloud-resolving model is used to study aerosol-cloud interactions in the Arctic triggered by strong aerosol emissions, through either geoengineering injection or concentrated sources such as shipping and fires. An updated cloud microphysical scheme with prognostic aerosol and cloud particle numbers is employed. Model simulations are performed in pure super-cooled liquid and mixed-phase clouds, separately, with or without an injection of aerosols into either a clean or a more polluted Arctic boundary layer. Vertical mixing and cloud scavenging of particles injected from the surface is still quite efficient in the less turbulent cold environment. Overall, the injection of aerosols into the Arctic boundary layer can delay the collapse of the boundary layer and increase low-cloud albedo. The pure liquid clouds are more susceptible to the increase in aerosol number concentration than the mixed-phase clouds. Rain production processes are more effectively suppressed by aerosol injection, whereas ice precipitation (snow) is affected less; thus the effectiveness of brightening mixed-phase clouds is lower than for liquid-only clouds. Aerosol injection into a clean boundary layer results in a greater cloud albedo increase than injection into a polluted one, consistent with current knowledge about aerosol-cloud interactions. Unlike previous studies investigating warm clouds, the impact of dynamical feedback due to precipitation changes is small. According to these results, which are dependent upon the representation of ice nucleation

  12. Multi-sensor cloud and aerosol retrieval simulator and remote sensing from model parameters - Part 2: Aerosols

    Science.gov (United States)

    Wind, Galina; da Silva, Arlindo M.; Norris, Peter M.; Platnick, Steven; Mattoo, Shana; Levy, Robert C.

    2016-07-01

    The Multi-sensor Cloud Retrieval Simulator (MCRS) produces a "simulated radiance" product from any high-resolution general circulation model with interactive aerosol as if a specific sensor such as the Moderate Resolution Imaging Spectroradiometer (MODIS) were viewing a combination of the atmospheric column and land-ocean surface at a specific location. Previously the MCRS code only included contributions from atmosphere and clouds in its radiance calculations and did not incorporate properties of aerosols. In this paper we added a new aerosol properties module to the MCRS code that allows users to insert a mixture of up to 15 different aerosol species in any of 36 vertical layers.This new MCRS code is now known as MCARS (Multi-sensor Cloud and Aerosol Retrieval Simulator). Inclusion of an aerosol module into MCARS not only allows for extensive, tightly controlled testing of various aspects of satellite operational cloud and aerosol properties retrieval algorithms, but also provides a platform for comparing cloud and aerosol models against satellite measurements. This kind of two-way platform can improve the efficacy of model parameterizations of measured satellite radiances, allowing the assessment of model skill consistently with the retrieval algorithm. The MCARS code provides dynamic controls for appearance of cloud and aerosol layers. Thereby detailed quantitative studies of the impacts of various atmospheric components can be controlled.In this paper we illustrate the operation of MCARS by deriving simulated radiances from various data field output by the Goddard Earth Observing System version 5 (GEOS-5) model. The model aerosol fields are prepared for translation to simulated radiance using the same model subgrid variability parameterizations as are used for cloud and atmospheric properties profiles, namely the ICA technique. After MCARS computes modeled sensor radiances equivalent to their observed counterparts, these radiances are presented as input to

  13. Multi-Sensor Cloud and Aerosol Retrieval Simulator and Remote Sensing from Model Parameters . Part 2; Aerosols

    Science.gov (United States)

    Wind, Galina; Da Silva, Arlindo M.; Norris, Peter M.; Platnick, Steven; Mattoo, Shana; Levy, Robert C.

    2016-01-01

    The Multi-sensor Cloud Retrieval Simulator (MCRS) produces a simulated radiance product from any high-resolution general circulation model with interactive aerosol as if a specific sensor such as the Moderate Resolution Imaging Spectroradiometer (MODIS) were viewing a combination of the atmospheric column and land ocean surface at a specific location. Previously the MCRS code only included contributions from atmosphere and clouds in its radiance calculations and did not incorporate properties of aerosols. In this paper we added a new aerosol properties module to the MCRS code that allows users to insert a mixture of up to 15 different aerosol species in any of 36 vertical layers. This new MCRS code is now known as MCARS (Multi-sensor Cloud and Aerosol Retrieval Simulator). Inclusion of an aerosol module into MCARS not only allows for extensive, tightly controlled testing of various aspects of satellite operational cloud and aerosol properties retrieval algorithms, but also provides a platform for comparing cloud and aerosol models against satellite measurements. This kind of two-way platform can improve the efficacy of model parameterizations of measured satellite radiances, allowing the assessment of model skill consistently with the retrieval algorithm. The MCARS code provides dynamic controls for appearance of cloud and aerosol layers. Thereby detailed quantitative studies of the impacts of various atmospheric components can be controlled. In this paper we illustrate the operation of MCARS by deriving simulated radiances from various data field output by the Goddard Earth Observing System version 5 (GEOS-5) model. The model aerosol fields are prepared for translation to simulated radiance using the same model sub grid variability parameterizations as are used for cloud and atmospheric properties profiles, namely the ICA technique. After MCARS computes modeled sensor radiances equivalent to their observed counterparts, these radiances are presented as input to

  14. Sensitive detection of aerosol effect on simulated IASI spectral radiance

    International Nuclear Information System (INIS)

    Quan, X.; Huang, H.-L.; Zhang, L.; Weisz, E.; Cao, X.

    2013-01-01

    Guided by radiative transfer modeling of the effects of dust (aerosol) on satellite thermal infrared radiance by many different imaging radiometers, in this article, we present the aerosol-effected satellite radiative signal changes in the top of atmosphere (TOA). The simulation of TOA radiance for Infrared Atmospheric Sounding Interferometer (IASI) is performed by using the RTTOV fast radiative transfer model. The model computation is carried out with setting representative geographical atmospheric models and typical default aerosol climatological models under clear sky condition. The radiative differences (in units of equivalent black body brightness temperature differences (BTDs)) between simulated radiances without consideration of the impact of aerosol (Aerosol-free) and with various aerosol models (Aerosol-modified) are calculated for the whole IASI spectrum between 3.62 and 15.5 μm. The comparisons of BTDs are performed through 11 aerosol models in 5 classified atmospheric models. The results show that the Desert aerosol model has the most significant impact on IASI spectral simulated radiances than the other aerosol models (Continental, Urban, Maritime types and so on) in Mid-latitude Summer, contributing to the mineral aerosol components contained. The value of BTDs could reach up to 1 K at peak points. The atmospheric window spectral region between 900 and 1100 cm −1 (9.09–11.11 μm) is concentrated after the investigation for the largest values of aerosol-affected radiance differences. BTDs in IASI spectral region between 645 and 1200 cm −1 occupies the largest oscillation and the major part of the whole spectrum. The IASI highest window peak-points channels (such as 9.4 and 10.2 μm) are obtained finally, which are the most sensitive ones to the simulated IASI radiance. -- Highlights: ► Sensitive study of aerosol effect on simulated IASI spectral radiance is performed. ► The aerosol components have influenced IASI spectral regions

  15. Pulmonary aerosol delivery and the importance of growth dynamics.

    Science.gov (United States)

    Haddrell, Allen E; Lewis, David; Church, Tanya; Vehring, Reinhard; Murnane, Darragh; Reid, Jonathan P

    2017-12-01

    Aerosols are dynamic systems, responding to variations in the surrounding environmental conditions by changing in size, composition and phase. Although, widely used in inhalation therapies, details of the processes occurring on aerosol generation and during inhalation have received little attention. Instead, research has focused on improvements to the formulation of the drug prior to aerosolization and the resulting clinical efficacy of the treatment. Here, we highlight the processes that occur during aerosol generation and inhalation, affecting aerosol disposition when deposited and, potentially, impacting total and regional doses. In particular, we examine the response of aerosol particles to the humid environment of the respiratory tract, considering both the capacity of particles to grow by absorbing moisture and the timescale for condensation to occur. [Formula: see text].

  16. Evaluation of simulated aerosol properties with the aerosol-climate model ECHAM5-HAM using observations from the IMPACT field campaign

    Directory of Open Access Journals (Sweden)

    G.-J. Roelofs

    2010-08-01

    Full Text Available In May 2008, the measurement campaign IMPACT for observation of atmospheric aerosol and cloud properties was conducted in Cabauw, The Netherlands. With a nudged version of the coupled aerosol-climate model ECHAM5-HAM we simulate the size distribution and chemical composition of the aerosol and the associated aerosol optical thickness (AOT for the campaign period. Synoptic scale meteorology is represented realistically through nudging of the vorticity, the divergence, the temperature and the surface pressure. Simulated concentrations of aerosol sulfate and organics at the surface are generally within a factor of two from observed values. The monthly averaged AOT from the model is 0.33, about 20% larger than observed. For selected periods of the month with relatively dry and moist conditions discrepancies are approximately −30% and +15%, respectively. Discrepancies during the dry period are partly caused by inaccurate representation of boundary layer (BL dynamics by the model affecting the simulated AOT. The model simulates too strong exchange between the BL and the free troposphere, resulting in weaker concentration gradients at the BL top than observed for aerosol and humidity, while upward mixing from the surface layers into the BL appears to be underestimated. The results indicate that beside aerosol sulfate and organics also aerosol ammonium and nitrate significantly contribute to aerosol water uptake. The simulated day-to-day variability of AOT follows synoptic scale advection of humidity rather than particle concentration. Even for relatively dry conditions AOT appears to be strongly influenced by the diurnal cycle of RH in the lower boundary layer, further enhanced by uptake and release of nitric acid and ammonia by aerosol water.

  17. Wavelet and adaptive methods for time dependent problems and applications in aerosol dynamics

    Science.gov (United States)

    Guo, Qiang

    Time dependent partial differential equations (PDEs) are widely used as mathematical models of environmental problems. Aerosols are now clearly identified as an important factor in many environmental aspects of climate and radiative forcing processes, as well as in the health effects of air quality. The mathematical models for the aerosol dynamics with respect to size distribution are nonlinear partial differential and integral equations, which describe processes of condensation, coagulation and deposition. Simulating the general aerosol dynamic equations on time, particle size and space exhibits serious difficulties because the size dimension ranges from a few nanometer to several micrometer while the spatial dimension is usually described with kilometers. Therefore, it is an important and challenging task to develop efficient techniques for solving time dependent dynamic equations. In this thesis, we develop and analyze efficient wavelet and adaptive methods for the time dependent dynamic equations on particle size and further apply them to the spatial aerosol dynamic systems. Wavelet Galerkin method is proposed to solve the aerosol dynamic equations on time and particle size due to the fact that aerosol distribution changes strongly along size direction and the wavelet technique can solve it very efficiently. Daubechies' wavelets are considered in the study due to the fact that they possess useful properties like orthogonality, compact support, exact representation of polynomials to a certain degree. Another problem encountered in the solution of the aerosol dynamic equations results from the hyperbolic form due to the condensation growth term. We propose a new characteristic-based fully adaptive multiresolution numerical scheme for solving the aerosol dynamic equation, which combines the attractive advantages of adaptive multiresolution technique and the characteristics method. On the aspect of theoretical analysis, the global existence and uniqueness of

  18. Regional variation of carbonaceous aerosols from space and simulations

    Science.gov (United States)

    Mukai, Sonoyo; Sano, Itaru; Nakata, Makiko; Kokhanovsky, Alexander

    2017-04-01

    Satellite remote sensing provides us with a systematic monitoring in a global scale. As such, aerosol observation via satellites is known to be useful and effective. However, before attempting to retrieve aerosol properties from satellite data, the efficient algorithms for aerosol retrieval need to be considered. The characteristics and distributions of atmospheric aerosols are known to be complicated, owing to both natural factors and human activities. It is known that the biomass burning aerosols generated by the large-scale forest fires and burn agriculture have influenced the severity of air pollution. Nevertheless the biomass burning episodes increase due to global warming and climate change and vice versa. It is worth noting that the near ultra violet (NUV) measurements are helpful for the detection of carbonaceous particles, which are the main component of aerosols from biomass burning. In this work, improved retrieval algorithms for biomass burning aerosols are shown by using the measurements observed by GLI and POLDER-2 on Japanese short term mission ADEOS-2 in 2003. The GLI sensor has 380nm channel. For detection of biomass burning episodes, the aerosol optical thickness of carbonaceous aerosols simulated with the numerical model simulations (SPRINTARS) is available as well as fire products from satellite imagery. Moreover the algorithm using shorter wavelength data is available for detection of absorbing aerosols. An algorithm based on the combined use of near-UV and violet data has been introduced in our previous work with ADEOS (Advanced Earth Observing Satellite) -2 /GLI measurements [1]. It is well known that biomass burning plume is a seasonal phenomenon peculiar to a particular region. Hence, the mass concentrations of aerosols are frequently governed with spatial and/or temporal variations of biomass burning plumes. Accordingly the satellite data sets for our present study are adopted from the view points of investigation of regional and seasonal

  19. Dynamic-chemistry-aerosol modelling interaction: the ESCOMPTE 2001 experiment; Modelisation de l'interaction dynamique- chimie - aerosol: campagne ESCOMPTE 2001

    Energy Technology Data Exchange (ETDEWEB)

    Cousin, F

    2004-09-01

    After most pollution studies independently devoted to gases and aerosols, there now appears an urgent need to consider their interactions. In this view, an aerosol module has been implemented in the Meso-NH-C model to simulate two IOPs documented during the ESCOMPTE campaign which took place in the Marseille/Fos-Berre region in June-July 2001. First, modelled dynamic parameters (winds, temperatures, boundary layer thickness) and gaseous chemistry have been validated with measurements issued from the exhaustive ESCOMPTE database. Sensitivity analysis have also been performed using different gaseous emission inventories at various resolution. These simulations have illustrated the deep impact of both synoptic and local dynamics on observed ozone concentrations on June 24 (IOP2b) in the ESCOMPTE domain. Afterwards, the ORISAM aerosol module has been introduced into the Meso-NH-C model. Dynamics, gaseous chemistry and aerosol processes have thus been coupled on-line. The particulate pollution episode on June 24 (IOP2b) has been characterised through a satisfactory comparison, specially from sub-micron particles, between modelling and measurements at different representative stations in the domain. This study, with validation of the particulate emission inventory has also highlighted the need for future improvements, such as further characterisation of organic and inorganic aerosol species and consideration of coarse particles. Aerosol impact on gaseous chemistry has been preliminary approached in view of future development and modification to be given to the Meso-NH-C model. (author)

  20. Aerosolization of a Human Norovirus Surrogate, Bacteriophage MS2, during Simulated Vomiting.

    Directory of Open Access Journals (Sweden)

    Grace Tung-Thompson

    Full Text Available Human noroviruses (NoV are the leading cause of acute gastroenteritis worldwide. Epidemiological studies of outbreaks have suggested that vomiting facilitates transmission of human NoV, but there have been no laboratory-based studies characterizing the degree of NoV release during a vomiting event. The purpose of this work was to demonstrate that virus aerosolization occurs in a simulated vomiting event, and to estimate the amount of virus that is released in those aerosols. A simulated vomiting device was constructed at one-quarter scale of the human body following similitude principles. Simulated vomitus matrices at low (6.24 mPa*s and high (177.5 mPa*s viscosities were inoculated with low (108 PFU/mL and high (1010 PFU/mL concentrations of bacteriophage MS2 and placed in the artificial "stomach" of the device, which was then subjected to scaled physiologically relevant pressures associated with vomiting. Bio aerosols were captured using an SKC Biosampler. In low viscosity artificial vomitus, there were notable differences between recovered aerosolized MS2 as a function of pressure (i.e., greater aerosolization with increased pressure, although this was not always statistically significant. This relationship disappeared when using high viscosity simulated vomitus. The amount of MS2 aerosolized as a percent of total virus "vomited" ranged from 7.2 x 10-5 to 2.67 x 10-2 (which corresponded to a range of 36 to 13,350 PFU total. To our knowledge, this is the first study to document and measure aerosolization of a NoV surrogate in a similitude-based physical model. This has implications for better understanding the transmission dynamics of human NoV and for risk modeling purposes, both of which can help in designing effective infection control measures.

  1. Interactive Dynamic-System Simulation

    CERN Document Server

    Korn, Granino A

    2010-01-01

    Showing you how to use personal computers for modeling and simulation, Interactive Dynamic-System Simulation, Second Edition provides a practical tutorial on interactive dynamic-system modeling and simulation. It discusses how to effectively simulate dynamical systems, such as aerospace vehicles, power plants, chemical processes, control systems, and physiological systems. Written by a pioneer in simulation, the book introduces dynamic-system models and explains how software for solving differential equations works. After demonstrating real simulation programs with simple examples, the author

  2. Simulation of aerosol nucleation and growth in a turbulent mixing layer

    KAUST Repository

    Zhou, Kun

    2014-06-25

    A large-scale simulation of aerosol nucleation and growth in a turbulent mixing layer is performed and analyzed with the aim of elucidating the key processes involved. A cold gaseous stream is mixed with a hot stream of vapor, nanometer sized droplets nucleate as the vapor becomes supersaturated, and subsequently grow as more vapor condenses on their surface. All length and time scales of fluid motion and mixing are resolved and the quadrature method of moments is used to describe the dynamics of the condensing, non-inertial droplets. The results show that a region of high nucleation rate is located near the cold, dry stream, while particles undergo intense growth via condensation on the hot, humid vapor side. Supersaturation and residence times are such that number densities are low and neither coagulation nor vapor scavenging due to condensation are significant. The difference in Schmidt numbers of aerosol particles (approximated as infinity) and temperature and vapor (near unity) causes a drift of the aerosol particles in scalar space and contributes to a large scatter in the conditional statistics of aerosol quantities. The spatial distribution of the aerosol reveals high volume fraction on the hot side of the mixing layer. This distribution is due to drift against the mean and is related to turbulent mixing, which displaces particles from the nucleation region (cold side) into the growth region (hot side). Such a mechanism is absent in laminar flows and is a distinct feature of turbulent condensing aerosols.

  3. Simulation of aerosol nucleation and growth in a turbulent mixing layer

    KAUST Repository

    Zhou, Kun; Attili, Antonio; Alshaarawi, Amjad; Bisetti, Fabrizio

    2014-01-01

    A large-scale simulation of aerosol nucleation and growth in a turbulent mixing layer is performed and analyzed with the aim of elucidating the key processes involved. A cold gaseous stream is mixed with a hot stream of vapor, nanometer sized droplets nucleate as the vapor becomes supersaturated, and subsequently grow as more vapor condenses on their surface. All length and time scales of fluid motion and mixing are resolved and the quadrature method of moments is used to describe the dynamics of the condensing, non-inertial droplets. The results show that a region of high nucleation rate is located near the cold, dry stream, while particles undergo intense growth via condensation on the hot, humid vapor side. Supersaturation and residence times are such that number densities are low and neither coagulation nor vapor scavenging due to condensation are significant. The difference in Schmidt numbers of aerosol particles (approximated as infinity) and temperature and vapor (near unity) causes a drift of the aerosol particles in scalar space and contributes to a large scatter in the conditional statistics of aerosol quantities. The spatial distribution of the aerosol reveals high volume fraction on the hot side of the mixing layer. This distribution is due to drift against the mean and is related to turbulent mixing, which displaces particles from the nucleation region (cold side) into the growth region (hot side). Such a mechanism is absent in laminar flows and is a distinct feature of turbulent condensing aerosols.

  4. The response of a simulated Mesoscale Convective System to increased aerosol pollution

    Science.gov (United States)

    Clavner, Michal

    This work focuses on the impacts of aerosols on the total precipitation amount, rates and spatial distribution of precipitation produced by a Mesoscale Convective System (MCS), as well as the characteristics of a derecho event. Past studies have shown that the impacts on MCS-produced precipitation to changes in aerosol concentration are strongly dependent on environmental conditions, primarily humidity and environmental wind shear. Changes in aerosol concentrations were found to alter MCS-precipitation production directly by modifying precipitation processes and indirectly by affecting the efficiency of the storm's self-propagation. Observational and numerical studies have been conducted that have examined the dynamics responsible for the generation of widespread convectively-induced windstorms, primarily focusing on environmental conditions and the MCS features that generate a derecho event. While the sensitivity of the formation of bow-echoes, the radar signature associated with derecho events, to changes in microphysics has been examined, a study on a derecho-producing MCS characteristics to aerosol concentrations has not. In this study different aerosol concentrations and their effects on precipitation and a derecho produced by an MCS are examined by simulating the 8 May 2009 "Super-Derecho" MCS. The MCS was simulated using the Regional Atmospheric Modeling System (RAMS), a cloud-resolving model (CRM) with sophisticated aerosol and microphysical parameterizations. Three simulations were conducted that varied in their initial aerosol concentration, distribution and hygroscopicity as determined by their emission sources. The first simulation contained aerosols from only natural sources and the second with aerosols sourced from both natural and anthropogenic emissions The third simulation contained the same aerosol distribution as in the second simulation, however multiplied by a factor of 5 in order to represent a highly polluted scenario. In all three of the

  5. Dynamic model evaluation for secondary inorganic aerosol and its precursors over Europe between 1990 and 2009

    OpenAIRE

    Banzhaf, S.; Schaap, M.; Kraneburg, R.; Manders, A.M.M.; Segers, A.J.; Visschedijk, A.H.J.; Denier van der on, H.A.C.; Kuenen, J.P.P.; van Meijgaard, E.; van Ulft, L.H.; Cofala, J.; Builtjes, P.J.H.

    2015-01-01

    In this study we present a dynamic model evaluation of the chemistry transport model LOTOS-EUROS to analyse the ability of the model to reproduce observed non-linear responses to emission changes and interannual variability of secondary inorganic aerosol (SIA) and its precursors over Europe from 1990 to 2009. The 20 year simulation was performed using a consistent set of meteorological data provided by the regional climate model RACMO2. Observations at Europ...

  6. Role of dynamics in the advection of aerosols over the Arabian Sea ...

    Indian Academy of Sciences (India)

    Aerosol cluster; circulation dynamics; wind convergence; regional climate model. J. Earth Syst. Sci. .... anthropogenic aerosols because of lack of informa- tion on the ..... and ground-based measurements; Global Planet. Change. 72 164–181.

  7. Molecular dynamics simulations

    International Nuclear Information System (INIS)

    Alder, B.J.

    1985-07-01

    The molecular dynamics computer simulation discovery of the slow decay of the velocity autocorrelation function in fluids is briefly reviewed in order to contrast that long time tail with those observed for the stress autocorrelation function in fluids and the velocity autocorrelation function in the Lorentz gas. For a non-localized particle in the Lorentz gas it is made plausible that even if it behaved quantum mechanically its long time tail would be the same as the classical one. The generalization of Fick's law for diffusion for the Lorentz gas, necessary to avoid divergences due to the slow decay of correlations, is presented. For fluids, that generalization has not yet been established, but the region of validity of generalized hydrodynamics is discussed. 20 refs., 5 figs

  8. American Association for Aerosol Research (AAAR) `95

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-12-31

    The Fourteenth annual meeting of the American Association for Aerosol Research was held October 9-13, 1995 at Westin William Penn Hotel in Pittsburgh, PA. This volume contains the abstracts of the papers and poster sessions presented at this meeting, grouped by the session in which they were presented as follows: Radiation Effects; Aerosol Deposition; Collision Simulations and Microphysical Behavior; Filtration Theory and Measurements; Materials Synthesis; Radioactive and Nuclear Aerosols; Aerosol Formation, Thermodynamic Properties, and Behavior; Particle Contamination Issues in the Computer Industry; Pharmaceutical Aerosol Technology; Modeling Global/Regional Aerosols; Visibility; Respiratory Deposition; Biomass and Biogenic Aerosols; Aerosol Dynamics; Atmospheric Aerosols.

  9. Measurements of dynamic shape factors of LMFBR aggregate aerosols

    International Nuclear Information System (INIS)

    Allen, M.D.; Moss, O.R.; Briant, J.K.

    1980-01-01

    Dynamic shape factors for branched, chain-like aggregates of LMFBR mixed-oxide fuels have been measured with a LAPS spiral-duct centrifuge. The aerosol was generated by repeatedly pulsing a focused laser beam onto the surface of a typical LMFBR fuel pellet. The measured values of the dynamic shape factor, corrected for slip, vary between kappa = 3.60 at D/sub ae/ = 0.5 μm, and kappa = 2.23 at D/sub ae/ = 1.5 μm

  10. The global impact of the transport sectors on atmospheric aerosol: simulations for year 2000 emissions

    Directory of Open Access Journals (Sweden)

    M. Righi

    2013-10-01

    Full Text Available We use the EMAC (ECHAM/MESSy Atmospheric Chemistry global model with the aerosol module MADE (Modal Aerosol Dynamics model for Europe, adapted for global applications to quantify the impact of transport emissions (land transport, shipping and aviation on the global aerosol. We consider a present-day (2000 scenario according to the CMIP5 (Climate Model Intercomparison Project Phase 5 emission data set developed in support of the IPCC (Intergovernmental Panel on Climate Change Fifth Assessment Report. The model takes into account particle mass and number emissions: The latter are derived from mass emissions under different assumptions on the size distribution of particles emitted by the three transport sectors. Additional sensitivity experiments are performed to quantify the effects of the uncertainties behind such assumptions. The model simulations show that the impact of the transport sectors closely matches the emission patterns. Land transport is the most important source of black carbon (BC pollution in the USA, Europe and the Arabian Peninsula, contributing up to 60–70% of the total surface-level BC concentration in these regions. Shipping contributes about 40–60% of the total aerosol sulfate surface-level concentration along the most-traveled routes of the northern Atlantic and northern Pacific oceans, with a significant impact (~ 10–20% along the coastlines. Aviation mostly affects aerosol number, contributing about 30–40% of the particle number concentration in the northern midlatitudes' upper troposphere (7–12 km, although significant effects are also simulated at the ground, due to the emissions from landing and take-off cycles. The transport-induced perturbations to the particle number concentrations are very sensitive to the assumptions on the size distribution of emitted particles, with the largest uncertainties (about one order of magnitude obtained for the land transport sector. The simulated climate impacts, due to

  11. A 20-year simulated climatology of global dust aerosol deposition.

    Science.gov (United States)

    Zheng, Yu; Zhao, Tianliang; Che, Huizheng; Liu, Yu; Han, Yongxiang; Liu, Chong; Xiong, Jie; Liu, Jianhui; Zhou, Yike

    2016-07-01

    Based on a 20-year (1991-2010) simulation of dust aerosol deposition with the global climate model CAM5.1 (Community Atmosphere Model, version 5.1), the spatial and temporal variations of dust aerosol deposition were analyzed using climate statistical methods. The results indicated that the annual amount of global dust aerosol deposition was approximately 1161±31Mt, with a decreasing trend, and its interannual variation range of 2.70% over 1991-2010. The 20-year average ratio of global dust dry to wet depositions was 1.12, with interannual variation of 2.24%, showing the quantity of dry deposition of dust aerosol was greater than dust wet deposition. High dry deposition was centered over continental deserts and surrounding regions, while wet deposition was a dominant deposition process over the North Atlantic, North Pacific and northern Indian Ocean. Furthermore, both dry and wet deposition presented a zonal distribution. To examine the regional changes of dust aerosol deposition on land and sea areas, we chose the North Atlantic, Eurasia, northern Indian Ocean, North Pacific and Australia to analyze the interannual and seasonal variations of dust deposition and dry-to-wet deposition ratio. The deposition amounts of each region showed interannual fluctuations with the largest variation range at around 26.96% in the northern Indian Ocean area, followed by the North Pacific (16.47%), Australia (9.76%), North Atlantic (9.43%) and Eurasia (6.03%). The northern Indian Ocean also had the greatest amplitude of interannual variation in dry-to-wet deposition ratio, at 22.41%, followed by the North Atlantic (9.69%), Australia (6.82%), North Pacific (6.31%) and Eurasia (4.36%). Dust aerosol presented a seasonal cycle, with typically strong deposition in spring and summer and weak deposition in autumn and winter. The dust deposition over the northern Indian Ocean exhibited the greatest seasonal change range at about 118.00%, while the North Atlantic showed the lowest seasonal

  12. Evaluation of atmospheric aerosol and tropospheric ozone effects on global terrestrial ecosystem carbon dynamics

    Science.gov (United States)

    Chen, Min

    The increasing human activities have produced large amounts of air pollutants ejected into the atmosphere, in which atmospheric aerosols and tropospheric ozone are considered to be especially important because of their negative impacts on human health and their impacts on global climate through either their direct radiative effect or indirect effect on land-atmosphere CO2 exchange. This dissertation dedicates to quantifying and evaluating the aerosol and tropospheric ozone effects on global terrestrial ecosystem dynamics using a modeling approach. An ecosystem model, the integrated Terrestrial Ecosystem Model (iTem), is developed to simulate biophysical and biogeochemical processes in terrestrial ecosystems. A two-broad-band atmospheric radiative transfer model together with the Moderate-Resolution Imaging Spectroradiometer (MODIS) measured atmospheric parameters are used to well estimate global downward solar radiation and the direct and diffuse components in comparison with observations. The atmospheric radiative transfer modeling framework were used to quantify the aerosol direct radiative effect, showing that aerosol loadings cause 18.7 and 12.8 W m -2 decrease of direct-beam Photosynthetic Active Radiation (PAR) and Near Infrared Radiation (NIR) respectively, and 5.2 and 4.4 W m -2 increase of diffuse PAR and NIR, respectively, leading to a total 21.9 W m-2 decrease of total downward solar radiation over the global land surface during the period of 2003-2010. The results also suggested that the aerosol effect may be overwhelmed by clouds because of the stronger extinction and scattering ability of clouds. Applications of the iTem with solar radiation data and with or without considering the aerosol loadings shows that aerosol loading enhances the terrestrial productions [Gross Primary Production (GPP), Net Primary Production (NPP) and Net Ecosystem Production (NEP)] and carbon emissions through plant respiration (RA) in global terrestrial ecosystems over the

  13. Updated aerosol module and its application to simulate secondary organic aerosols during IMPACT campaign May 2008

    Directory of Open Access Journals (Sweden)

    Y. P. Li

    2013-07-01

    Full Text Available The formation of Secondary organic aerosol (SOA was simulated with the Secondary ORGanic Aerosol Model (SORGAM by a classical gas-particle partitioning concept, using the two-product model approach, which is widely used in chemical transport models. In this study, we extensively updated SORGAM including three major modifications: firstly, we derived temperature dependence functions of the SOA yields for aromatics and biogenic VOCs (volatile organic compounds, based on recent chamber studies within a sophisticated mathematic optimization framework; secondly, we implemented the SOA formation pathways from photo oxidation (OH initiated of isoprene; thirdly, we implemented the SOA formation channel from NO3-initiated oxidation of reactive biogenic hydrocarbons (isoprene and monoterpenes. The temperature dependence functions of the SOA yields were validated against available chamber experiments, and the updated SORGAM with temperature dependence functions was evaluated with the chamber data. Good performance was found with the normalized mean error of less than 30%. Moreover, the whole updated SORGAM module was validated against ambient SOA observations represented by the summed oxygenated organic aerosol (OOA concentrations abstracted from aerosol mass spectrometer (AMS measurements at a rural site near Rotterdam, the Netherlands, performed during the IMPACT campaign in May 2008. In this case, we embedded both the original and the updated SORGAM module into the EURopean Air pollution and Dispersion-Inverse Model (EURAD-IM, which showed general good agreements with the observed meteorological parameters and several secondary products such as O3, sulfate and nitrate. With the updated SORGAM module, the EURAD-IM model also captured the observed SOA concentrations reasonably well especially those during nighttime. In contrast, the EURAD-IM model before update underestimated the observations by a factor of up to 5. The large improvements of the modeled

  14. Evaluation of simulated aerosol properties with the aerosol-climate model ECHAM5-HAM using observations from the IMPACT field campaign

    NARCIS (Netherlands)

    Roelofs, G.-J.; Brink, H. ten; Kiendler-Scharr, A.; Leeuw, G. de; Mensah, A.; Minikin, A.; Otjes, R.

    2010-01-01

    In May 2008, the measurement campaign IMPACT for observation of atmospheric aerosol and cloud properties was conducted in Cabauw, The Netherlands. With a nudged version of the coupled aerosol-climate model ECHAM5-HAM we simulate the size distribution and chemical composition of the aerosol and the

  15. Dynamic simulation of a reboiler

    International Nuclear Information System (INIS)

    Moeck, E.O.; McMorran, P.D.

    1977-07-01

    A hybrid-computer simulation of reboiler dynamics was prepared, comprising models of steam condensation in tubes, heat conduction, steam generation, a surge tank, steam transmission line and flow-control valve. Time and frequency responses were obtained to illustrate the dynamics of this multivariable process. (author)

  16. Hat cycle dynamic simulation

    International Nuclear Information System (INIS)

    Trucco, A.; Corallo, C.; Pini Prato, A.; Porro, S.

    1999-01-01

    Among the innovative cycle recently proposed in literature, the Humid Air Turbine Cycle - Hat better seems to fulfil the main energy market requirements of today: High efficiency in a large power ranger, low pollution, low specific capital cost. The previous results of an analysis at partial load and transient conditions are here presented, where the Hat plant has been simulated using the original model implemented in LEGO environment [it

  17. Validation of high-resolution aerosol optical thickness simulated by a global non-hydrostatic model against remote sensing measurements

    Science.gov (United States)

    Goto, Daisuke; Sato, Yousuke; Yashiro, Hisashi; Suzuki, Kentaroh; Nakajima, Teruyuki

    2017-02-01

    A high-performance computing resource allows us to conduct numerical simulations with a horizontal grid spacing that is sufficiently high to resolve cloud systems. The cutting-edge computational capability, which was provided by the K computer at RIKEN in Japan, enabled the authors to perform long-term, global simulations of air pollutions and clouds with unprecedentedly high horizontal resolutions. In this study, a next generation model capable of simulating global air pollutions with O(10 km) grid spacing by coupling an atmospheric chemistry model to the Non-hydrostatic Icosahedral Atmospheric Model (NICAM) was performed. Using the newly developed model, month-long simulations for July were conducted with 14 km grid spacing on the K computer. Regarding the global distributions of aerosol optical thickness (AOT), it was found that the correlation coefficient (CC) between the simulation and AERONET measurements was approximately 0.7, and the normalized mean bias was -10%. The simulated AOT was also compared with satellite-retrieved values; the CC was approximately 0.6. The radiative effects due to each chemical species (dust, sea salt, organics, and sulfate) were also calculated and compared with multiple measurements. As a result, the simulated fluxes of upward shortwave radiation at the top of atmosphere and the surface compared well with the observed values, whereas those of downward shortwave radiation at the surface were underestimated, even if all aerosol components were considered. However, the aerosol radiative effects on the downward shortwave flux at the surface were found to be as high as 10 W/m2 in a global scale; thus, simulated aerosol distributions can strongly affect the simulated air temperature and dynamic circulation.

  18. Aerosol dynamics within and above forest in relation to turbulent transport and dry deposition

    OpenAIRE

    Rannik, Üllar; Zhou, Luxi; Zhou, Putian; Gierens, Rosa; Mammarella, Ivan; Sogachev, Andrey; Boy, Michael

    2016-01-01

    A 1-D atmospheric boundary layer (ABL) model coupled with a detailed atmospheric chemistry and aerosol dynamical model, the model SOSAA, was used to predict the ABL and detailed aerosol population (characterized by the number size distribution) time evolution. The model was applied over a period of 10 days in May 2013 to a pine forest site in southern Finland. The period was characterized by frequent new particle formation events and simultaneous intensive aerosol transforma...

  19. Dynamics of phytoplankton community structure in the South China Sea in response to the East Asian aerosol input

    Science.gov (United States)

    Guo, C.; Yu, J.; Ho, T.-Y.; Wang, L.; Song, S.; Kong, L.; Liu, H.

    2012-04-01

    Recent studies have demonstrated atmospheric deposition as an important source of bioreactive compounds to the ocean. The South China Sea (SCS), where aerosol loading is among the highest in the world, however, is poorly studied, particularly on the in situ response of phytoplankton community structures to atmospheric deposition. By conducting a series of microcosm bioassays at different hydrographical locations and simulating different aerosol event scales, we observed both positive and negative responses to the input of East Asian (EA) aerosol with high nitrogen (N) and trace metal contents, in terms of biomass, composition and physiological characteristics of phytoplankton communities. High levels of aerosol loading relieved phytoplankton nitrogen and trace metal limitations in SCS, and thus increased total phytoplankton biomass, enhanced their physiological indicators (e.g. photosynthetic efficiency) and shifted phytoplankton assemblages from being dominated by picoplankton to microphytoplanton, especially diatoms. However, under low levels of aerosol loading, the composition shift and biomass accumulation were not apparent, suggesting that the stimulation effects might be counterbalanced by enhanced grazing mortality indicated by increased abundance of protist grazers. Trace metal toxicity of the aerosols might also be the reason for the reduction of picocyanobacteria when amended with high EA aerosols. The magnitude and duration of the deposition event, as well as the hydrographical and trophic conditions of receiving waters are also important factors when predicting the influence of an aerosol deposition event. Our results demonstrated different responses of phytoplankton and microbial food web dynamics to different scales of atmospheric input events in SCS and highlighted the need for achieving an accurate comprehension of atmospheric nutrient on the biogeochemical cycles of the oceans.

  20. Simulation of the Ozone Monitoring Instrument aerosol index using the NASA Goddard Earth Observing System aerosol reanalysis products

    Science.gov (United States)

    Colarco, Peter R.; Gassó, Santiago; Ahn, Changwoo; Buchard, Virginie; da Silva, Arlindo M.; Torres, Omar

    2017-11-01

    We provide an analysis of the commonly used Ozone Monitoring Instrument (OMI) aerosol index (AI) product for qualitative detection of the presence and loading of absorbing aerosols. In our analysis, simulated top-of-atmosphere (TOA) radiances are produced at the OMI footprints from a model atmosphere and aerosol profile provided by the NASA Goddard Earth Observing System (GEOS-5) Modern-Era Retrospective Analysis for Research and Applications aerosol reanalysis (MERRAero). Having established the credibility of the MERRAero simulation of the OMI AI in a previous paper we describe updates in the approach and aerosol optical property assumptions. The OMI TOA radiances are computed in cloud-free conditions from the MERRAero atmospheric state, and the AI is calculated. The simulated TOA radiances are fed to the OMI near-UV aerosol retrieval algorithms (known as OMAERUV) is compared to the MERRAero calculated AI. Two main sources of discrepancy are discussed: one pertaining to the OMI algorithm assumptions of the surface pressure, which are generally different from what the actual surface pressure of an observation is, and the other related to simplifying assumptions in the molecular atmosphere radiative transfer used in the OMI algorithms. Surface pressure assumptions lead to systematic biases in the OMAERUV AI, particularly over the oceans. Simplifications in the molecular radiative transfer lead to biases particularly in regions of topography intermediate to surface pressures of 600 and 1013.25 hPa. Generally, the errors in the OMI AI due to these considerations are less than 0.2 in magnitude, though larger errors are possible, particularly over land. We recommend that future versions of the OMI algorithms use surface pressures from readily available atmospheric analyses combined with high-spatial-resolution topographic maps and include more surface pressure nodal points in their radiative transfer lookup tables.

  1. Aerosol interactions with African/Atlantic climate dynamics

    International Nuclear Information System (INIS)

    Hosseinpour, F; Wilcox, E M

    2014-01-01

    Mechanistic relationships exist between variability of dust in the oceanic Saharan air layer (OSAL) and transient changes in the dynamics of Western Africa and the tropical Atlantic Ocean. This study provides evidence of possible interactions between dust in the OSAL region and African easterly jet–African easterly wave (AEJ–AEW) system in the climatology of boreal summer, when easterly wave activity peaks. Synoptic-scale changes in instability and precipitation in the African/Atlantic intertropical convergence zone are correlated with enhanced aerosol optical depth (AOD) in the OSAL region in response to anomalous 3D overturning circulations and upstream/downstream thermal anomalies at above and below the mean-AEJ level. Upstream and downstream anomalies are referred to the daily thermal/dynamical changes over the West African monsoon region and the Eastern Atlantic Ocean, respectively. Our hypothesis is that AOD in the OSAL is positively correlated with the downstream AEWs and negatively correlated with the upstream waves from climatological perspective. The similarity between the 3D pattern of thermal/dynamical anomalies correlated with dust outbreaks and those of AEWs provides a mechanism for dust radiative heating in the atmosphere to reinforce AEW activity. We proposed that the interactions of OSAL dust with regional climate mainly occur through coupling of dust with the AEWs. (paper)

  2. Assessing the aerosol direct and first indirect effects using ACM/GCM simulation results

    Science.gov (United States)

    Huang, H.; Gu, Y.; Xue, Y.; Lu, C. H.

    2016-12-01

    Atmospheric aerosols have been found to play an important role in global climate change but there are still large uncertainty in evaluating its role in the climate system. The aerosols generally affect global and regional climate through the scattering and the absorption of solar radiation (direct effect) and through their influences on cloud particle, number and sizes (first indirect effect). The indirect effect will further affects cloud water content, cloud top albedo and surface precipitations. In this study, we investigate the global climatic effect of aerosols using a coupled NCEP Global Forecast System (GFS) and a land surface model (SSiB2) The OPAC (Optical Properties of Aerosols and Clouds) database is used for aerosol effect. The OPAC data provides the optical properties (i.e., the extinction, scattering and absorption coefficient, single-scattering albedo, asymmetry factor and phase function) of ten types of aerosols under various relative humidity conditions for investigating the global direct and first indirect effects of dust aerosols. For indirect forcings due to liquid water, we follow the approach presented by Jiang et al (2011), in which a parameterization of cloud effective radius was calculated to describe its variance with convective strength and aerosol concentration. Since the oceans also play an important role on aerosol climatic effect, we also design a set of simulations using a coupled atmosphere/ocean model (CFS) to evaluate the sensitivity of aerosol effect with two-way atmosphere-ocean interactions.

  3. THE INFLUENCE OF AEROSOL GAS-DYNAMIC SUSPENSION CLEANING ON SURFACE OF THE AIRCRAFT PARTS

    Directory of Open Access Journals (Sweden)

    Vitaly D. Hizhko

    2008-02-01

    Full Text Available  The specificity of the surface microgeometry formation under the influence of aerosol gas-dynamic suspension flow was considered. The composition and character of metallic surface layer formation of aircraft parts was investigated. The possibility of surface material composition and properties adjustment changing aerosol gas-dynamic suspension flow parameters was determined. The hypothesis about the possibility of using aerosol gas-dynamic suspension flow to form corrosion-resistant coating on the detail metallic surfaces was set up.

  4. Description and evaluation of GMXe: a new aerosol submodel for global simulations (v1

    Directory of Open Access Journals (Sweden)

    K. J. Pringle

    2010-09-01

    Full Text Available We present a new aerosol microphysics and gas aerosol partitioning submodel (Global Modal-aerosol eXtension, GMXe implemented within the ECHAM/MESSy Atmospheric Chemistry model (EMAC, version 1.8. The submodel is computationally efficient and is suitable for medium to long term simulations with global and regional models. The aerosol size distribution is treated using 7 log-normal modes and has the same microphysical core as the M7 submodel (Vignati et al., 2004.

    The main developments in this work are: (i the extension of the aerosol emission routines and the M7 microphysics, so that an increased (and variable number of aerosol species can be treated (new species include sodium and chloride, and potentially magnesium, calcium, and potassium, (ii the coupling of the aerosol microphysics to a choice of treatments of gas/aerosol partitioning to allow the treatment of semi-volatile aerosol, and, (iii the implementation and evaluation of the developed submodel within the EMAC model of atmospheric chemistry.

    Simulated concentrations of black carbon, particulate organic matter, dust, sea spray, sulfate and ammonium aerosol are shown to be in good agreement with observations (for all species at least 40% of modeled values are within a factor of 2 of the observations. The distribution of nitrate aerosol is compared to observations in both clean and polluted regions. Concentrations in polluted continental regions are simulated quite well, but there is a general tendency to overestimate nitrate, particularly in coastal regions (geometric mean of modelled values/geometric mean of observed data ≈2. In all regions considered more than 40% of nitrate concentrations are within a factor of two of the observations. Marine nitrate concentrations are well captured with 96% of modeled values within a factor of 2 of the observations.

  5. Large-Scale Covariability Between Aerosol and Precipitation Over the 7-SEAS Region: Observations and Simulations

    Science.gov (United States)

    Huang, Jingfeng; Hsu, N. Christina; Tsay, Si-Chee; Zhang, Chidong; Jeong, Myeong Jae; Gautam, Ritesh; Bettenhausen, Corey; Sayer, Andrew M.; Hansell, Richard A.; Liu, Xiaohong; hide

    2012-01-01

    One of the seven scientific areas of interests of the 7-SEAS field campaign is to evaluate the impact of aerosol on cloud and precipitation (http://7-seas.gsfc.nasa.gov). However, large-scale covariability between aerosol, cloud and precipitation is complicated not only by ambient environment and a variety of aerosol effects, but also by effects from rain washout and climate factors. This study characterizes large-scale aerosol-cloud-precipitation covariability through synergy of long-term multi ]sensor satellite observations with model simulations over the 7-SEAS region [10S-30N, 95E-130E]. Results show that climate factors such as ENSO significantly modulate aerosol and precipitation over the region simultaneously. After removal of climate factor effects, aerosol and precipitation are significantly anti-correlated over the southern part of the region, where high aerosols loading is associated with overall reduced total precipitation with intensified rain rates and decreased rain frequency, decreased tropospheric latent heating, suppressed cloud top height and increased outgoing longwave radiation, enhanced clear-sky shortwave TOA flux but reduced all-sky shortwave TOA flux in deep convective regimes; but such covariability becomes less notable over the northern counterpart of the region where low ]level stratus are found. Using CO as a proxy of biomass burning aerosols to minimize the washout effect, large-scale covariability between CO and precipitation was also investigated and similar large-scale covariability observed. Model simulations with NCAR CAM5 were found to show similar effects to observations in the spatio-temporal patterns. Results from both observations and simulations are valuable for improving our understanding of this region's meteorological system and the roles of aerosol within it. Key words: aerosol; precipitation; large-scale covariability; aerosol effects; washout; climate factors; 7- SEAS; CO; CAM5

  6. Vacuum FTIR Observation on the Dynamic Hygroscopicity of Aerosols under Pulsed Relative Humidity.

    Science.gov (United States)

    Leng, Chun-Bo; Pang, Shu-Feng; Zhang, Yun; Cai, Chen; Liu, Yong; Zhang, Yun-Hong

    2015-08-04

    A novel approach based on a combination of a pulse RH controlling system and a rapid scan vacuum FTIR spectrometer (PRHCS-RSVFTIR) was utilized to investigate dynamic hygroscopicity of two atmospheric aerosols: ammonium sulfate ((NH4)2SO4) and magnesium sulfate (MgSO4). In this approach, rapid-scan infrared spectra of water vapor and aerosols were obtained to determine relative humidity (RH) in sample cell and hygroscopic property of aerosols with a subsecond time resolution. Heterogeneous nucleation rates of (NH4)2SO4 were, for the first time, measured under low RH conditions (nucleation kinetics of liquid aerosols.

  7. The response of a simulated mesoscale convective system to increased aerosol pollution: Part II: Derecho characteristics and intensity in response to increased pollution

    Science.gov (United States)

    Clavner, Michal; Grasso, Lewis D.; Cotton, William R.; van den Heever, Susan C.

    2018-01-01

    Mesoscale Convective Systems (MCS) are important contributors to rainfall as well as producers of severe weather such as hail, tornados, and straight-line wind events known as derechos. In this study, different aerosol concentrations and their effects on a derecho event are examined by simulating a case study, the 8 May 2009 "Super-Derecho", using the Regional Atmospheric Modeling System (RAMS), a cloud-resolving model with sophisticated aerosol and cloud microphysics. Three simulations were conducted that differed in the initial aerosol concentrations, spatial distribution and chemical composition as derived from output of GEOS-Chem, a 3D chemical transport model. In order to understand the impact of changes in aerosol concentrations on the derecho characteristics, the dynamical processes that produced the strong surface wind were determined by performing back-trajectory analysis during two periods of the simulated storm: the development and the onset of dissipation. A time dependent and non-monotonic trend was found between the intensity of the derecho and the increased aerosol concentrations that served as cloud condensation nuclei. During the formation period of the MCS, the non-monotonic trend was attributed to the microphysical impact of aerosol loading on the intensity of the cold pool; that is, the impact of aerosols on both the melting and evaporation rates of hydrometeors. The subsequent intensity changes within the cold pool modified the balance between the horizontal vorticity generated by the cold pool and that of the environment, thereby impacting the orientation of the convective updraft at the leading line. This, in turn, altered the primary flow that contributed to the formation of the derecho-strength surface winds. The simulation with no anthropogenic aerosols exhibited the strongest cold pool and the primary flow was associated with a descending rear inflow jet that produced the derecho winds over a larger region. The simulation with the highest

  8. Easy Volcanic Aerosol (EVA v1.0: an idealized forcing generator for climate simulations

    Directory of Open Access Journals (Sweden)

    M. Toohey

    2016-11-01

    Full Text Available Stratospheric sulfate aerosols from volcanic eruptions have a significant impact on the Earth's climate. To include the effects of volcanic eruptions in climate model simulations, the Easy Volcanic Aerosol (EVA forcing generator provides stratospheric aerosol optical properties as a function of time, latitude, height, and wavelength for a given input list of volcanic eruption attributes. EVA is based on a parameterized three-box model of stratospheric transport and simple scaling relationships used to derive mid-visible (550 nm aerosol optical depth and aerosol effective radius from stratospheric sulfate mass. Precalculated look-up tables computed from Mie theory are used to produce wavelength-dependent aerosol extinction, single scattering albedo, and scattering asymmetry factor values. The structural form of EVA and the tuning of its parameters are chosen to produce best agreement with the satellite-based reconstruction of stratospheric aerosol properties following the 1991 Pinatubo eruption, and with prior millennial-timescale forcing reconstructions, including the 1815 eruption of Tambora. EVA can be used to produce volcanic forcing for climate models which is based on recent observations and physical understanding but internally self-consistent over any timescale of choice. In addition, EVA is constructed so as to allow for easy modification of different aspects of aerosol properties, in order to be used in model experiments to help advance understanding of what aspects of the volcanic aerosol are important for the climate system.

  9. LMFBR source term experiments in the Fuel Aerosol Simulant Test (FAST) facility

    International Nuclear Information System (INIS)

    Petrykowski, J.C.; Longest, A.W.

    1985-01-01

    The transport of uranium dioxide (UO 2 ) aerosol through liquid sodium was studied in a series of ten experiments in the Fuel Aerosol Simulant Test (FAST) facility at Oak Ridge National Laboratory (ORNL). The experiments were designed to provide a mechanistic basis for evaluating the radiological source term associated with a postulated, energetic core disruptive accident (CDA) in a liquid metal fast breeder reactor (LMFBR). Aerosol was generated by capacitor discharge vaporization of UO 2 pellets which were submerged in a sodium pool under an argon cover gas. Measurements of the pool and cover gas pressures were used to study the transport of aerosol contained by vapor bubbles within the pool. Samples of cover gas were filtered to determine the quantity of aerosol released from the pool. The depth at which the aerosol was generated was found to be the most critical parameter affecting release. The largest release was observed in the baseline experiment where the sample was vaporized above the sodium pool. In the nine ''undersodium'' experiments aerosol was generated beneath the surface of the pool at depths varying from 30 to 1060 mm. The mass of aerosol released from the pool was found to be a very small fraction of the original specimen. It appears that the bulk of aerosol was contained by bubbles which collapsed within the pool. 18 refs., 11 figs., 4 tabs

  10. First Simulations of Designing Stratospheric Sulfate Aerosol Geoengineering to Meet Multiple Simultaneous Climate Objectives

    Science.gov (United States)

    Kravitz, Ben; MacMartin, Douglas G.; Mills, Michael J.; Richter, Jadwiga H.; Tilmes, Simone; Lamarque, Jean-Francois; Tribbia, Joseph J.; Vitt, Francis

    2017-12-01

    We describe the first simulations of stratospheric sulfate aerosol geoengineering using multiple injection locations to meet multiple simultaneous surface temperature objectives. Simulations were performed using CESM1(WACCM), a coupled atmosphere-ocean general circulation model with fully interactive stratospheric chemistry, dynamics (including an internally generated quasi-biennial oscillation), and a sophisticated treatment of sulfate aerosol formation, microphysical growth, and deposition. The objectives are defined as maintaining three temperature features at their 2020 levels against a background of the RCP8.5 scenario over the period 2020-2099. These objectives are met using a feedback mechanism in which the rate of sulfur dioxide injection at each of the four locations is adjusted independently every year of simulation. Even in the presence of uncertainties, nonlinearities, and variability, the objectives are met, predominantly by SO2 injection at 30°N and 30°S. By the last year of simulation, the feedback algorithm calls for a total injection rate of 51 Tg SO2 per year. The injections are not in the tropics, which results in a greater degree of linearity of the surface climate response with injection amount than has been found in many previous studies using injection at the equator. Because the objectives are defined in terms of annual mean temperature, the required geongineering results in "overcooling" during summer and "undercooling" during winter. The hydrological cycle is also suppressed as compared to the reference values corresponding to the year 2020. The demonstration we describe in this study is an important step toward understanding what geoengineering can do and what it cannot do.

  11. Use of the NASA GEOS-5 SEAC4RS Meteorological and Aerosol Reanalysis for assessing simulated aerosol optical properties as a function of smoke age

    Science.gov (United States)

    Randles, C. A.; da Silva, A. M., Jr.; Colarco, P. R.; Darmenov, A.; Buchard, V.; Govindaraju, R.; Chen, G.; Hair, J. W.; Russell, P. B.; Shinozuka, Y.; Wagner, N.; Lack, D.

    2014-12-01

    The NASA Goddard Earth Observing System version 5 (GEOS-5) Earth system model, which includes an online aerosol module, provided chemical and weather forecasts during the SEAC4RS field campaign. For post-mission analysis, we have produced a high resolution (25 km) meteorological and aerosol reanalysis for the entire campaign period. In addition to the full meteorological observing system used for routine NWP, we assimilate 550 nm aerosol optical depth (AOD) derived from MODIS (both Aqua and Terra satellites), ground-based AERONET sun photometers, and the MISR instrument (over bright surfaces only). Daily biomass burning emissions of CO, CO2, SO2, and aerosols are derived from MODIS fire radiative power retrievals. We have also introduced novel smoke "age" tracers, which provide, for a given time, a snapshot histogram of the age of simulated smoke aerosol. Because GEOS-5 assimilates remotely sensed AOD data, it generally reproduces observed (column) AOD compared to, for example, the airborne 4-STAR instrument. Constraining AOD, however, does not imply a good representation of either the vertical profile or the aerosol microphysical properties (e.g., composition, absorption). We do find a reasonable vertical structure for aerosols is attained in the model, provided actual smoke injection heights are not much above the planetary boundary layer, as verified with observations from DIAL/HRSL aboard the DC8. The translation of the simulated aerosol microphysical properties to total column AOD, needed in the aerosol assimilation step, is based on prescribed mass extinction efficiencies that depend on wavelength, composition, and relative humidity. Here we also evaluate the performance of the simulated aerosol speciation by examining in situ retrievals of aerosol absorption/single scattering albedo and scattering growth factor (f(RH)) from the LARGE and AOP suite of instruments. Putting these comparisons in the context of smoke age as diagnosed by the model helps us to

  12. Dynamics of nonlinear waves in the tubes filled with aerosol

    Directory of Open Access Journals (Sweden)

    Gubaidullin Damir

    2018-01-01

    Full Text Available The results of experimental investigations of nonlinear oscillations of finely dispersed aerosol in the tube with various geometry on the end in the shock-wave, the shock-free wave modes and in the mode of transition to shock waves near the resonance frequency are presented. The time dependences of the numerical concentration of the oscillating aerosol droplets are presented. The effect of the frequency and amplitude of the piston displacement and the influence of the diaphragm internal diameter on the time coagulation and sedimentation of aerosol were studied. An increase in the amplitude of the piston displacement in all modes results in acceleration of the process of coagulation and sedimentation of aerosol. The dependence of time of coagulation and sedimentation of aerosol on the excitation frequency was found to be of a nonmonotonic character with the minimum value upon the resonance frequency.

  13. Distributions and climate effects of atmospheric aerosols from the preindustrial era to 2100 along Representative Concentration Pathways (RCPs simulated using the global aerosol model SPRINTARS

    Directory of Open Access Journals (Sweden)

    T. Takemura

    2012-12-01

    Full Text Available Global distributions and associated climate effects of atmospheric aerosols were simulated using a global aerosol climate model, SPRINTARS, from 1850 to the present day and projected forward to 2100. Aerosol emission inventories used by the Coupled Model Intercomparison Project Phase 5 (CMIP5 were applied to this study. Scenarios based on the Representative Concentration Pathways (RCPs were used for the future projection. Aerosol loading in the atmosphere has already peaked and is now reducing in Europe and North America. However, in Asia where rapid economic growth is ongoing, aerosol loading is estimated to reach a maximum in the first half of this century. Atmospheric aerosols originating from the burning of biomass have maintained high loadings throughout the 21st century in Africa, according to the RCPs. Evolution of the adjusted forcing by direct and indirect aerosol effects over time generally correspond to the aerosol loading. The probable future pathways of global mean forcing differ based on the aerosol direct effect for different RCPs. Because aerosol forcing will be close to the preindustrial level by the end of the 21st century for all RCPs despite the continuous increases in greenhouse gases, global warming will be accelerated with reduced aerosol negative forcing.

  14. Fission product vapour - aerosol interactions in the containment: simulant fuel studies

    International Nuclear Information System (INIS)

    Beard, A.M.; Benson, C.G.; Bowsher, B.R.

    1988-12-01

    Experiments have been conducted in the Falcon facility to study the interaction of fission product vapours released from simulant fuel samples with control rod aerosols. The aerosols generated from both the control rod and fuel sample were chemically distinct and had different deposition characteristics. Extensive interaction was observed between the fission product vapours and the control rod aerosol. The two dominant mechanisms were condensation of the vapours onto the aerosol, and chemical reactions between the two components; sorption phenomena were believed to be only of secondary importance. The interaction of fission product vapours and reactor materials aerosols could have a major impact on the transport characteristics of the radioactive emission from a degrading core. (author)

  15. Vehicle dynamics modeling and simulation

    CERN Document Server

    Schramm, Dieter; Bardini, Roberto

    2014-01-01

    The authors examine in detail the fundamentals and mathematical descriptions of the dynamics of automobiles. In this context different levels of complexity will be presented, starting with basic single-track models up to complex three-dimensional multi-body models. A particular focus is on the process of establishing mathematical models on the basis of real cars and the validation of simulation results. The methods presented are explained in detail by means of selected application scenarios.

  16. Explicit Cloud Nucleation from Arbitrary Mixtures of Aerosol Types and Sizes Using an Ultra-Efficient In-Line Aerosol Bin Model in High-Resolution Simulations of Hurricanes

    Science.gov (United States)

    Walko, R. L.; Ashby, T.; Cotton, W. R.

    2017-12-01

    The fundamental role of atmospheric aerosols in the process of cloud droplet nucleation is well known, and there is ample evidence that the concentration, size, and chemistry of aerosols can strongly influence microphysical, thermodynamic, and ultimately dynamic properties and evolution of clouds and convective systems. With the increasing availability of observation- and model-based environmental representations of different types of anthropogenic and natural aerosols, there is increasing need for models to be able to represent which aerosols nucleate and which do not in supersaturated conditions. However, this is a very complex process that involves competition for water vapor between multiple aerosol species (chemistries) and different aerosol sizes within each species. Attempts have been made to parameterize the nucleation properties of mixtures of different aerosol species, but it is very difficult or impossible to represent all possible mixtures that may occur in practice. As part of a modeling study of the impact of anthropogenic and natural aerosols on hurricanes, we developed an ultra-efficient aerosol bin model to represent nucleation in a high-resolution atmospheric model that explicitly represents cloud- and subcloud-scale vertical motion. The bin model is activated at any time and location in a simulation where supersaturation occurs and is potentially capable of activating new cloud droplets. The bins are populated from the aerosol species that are present at the given time and location and by multiple sizes from each aerosol species according to a characteristic size distribution, and the chemistry of each species is represented by its absorption or adsorption characteristics. The bin model is integrated in time increments that are smaller than that of the atmospheric model in order to temporally resolve the peak supersaturation, which determines the total nucleated number. Even though on the order of 100 bins are typically utilized, this leads only

  17. Interactions between aerosol absorption, thermodynamics, dynamics, and microphysics and their impacts on a multiple-cloud system

    Science.gov (United States)

    Lee, Seoung Soo; Li, Zhanqing; Mok, Jungbin; Ahn, Myoung-Hwan; Kim, Byung-Gon; Choi, Yong-Sang; Jung, Chang-Hoon; Yoo, Hye Lim

    2017-12-01

    This study investigates how the increasing concentration of black carbon aerosols, which act as radiation absorbers as well as agents for the cloud-particle nucleation, affects stability, dynamics and microphysics in a multiple-cloud system using simulations. Simulations show that despite increases in stability due to increasing concentrations of black carbon aerosols, there are increases in the averaged updraft mass fluxes (over the whole simulation domain and period). This is because aerosol-enhanced evaporative cooling intensifies convergence near the surface. This increase in the intensity of convergence induces an increase in the frequency of updrafts with the low range of speeds, leading to the increase in the averaged updraft mass fluxes. The increase in the frequency of updrafts induces that in the number of condensation entities and this leads to more condensation and cloud liquid that acts to be a source of the accretion of cloud liquid by precipitation. Hence, eventually, there is more accretion that offsets suppressed autoconversion, which results in negligible changes in cumulative precipitation as aerosol concentrations increase. The increase in the frequency of updrafts with the low range of speeds alters the cloud-system organization (represented by cloud-depth spatiotemporal distributions and cloud-cell population) by supporting more low-depth clouds. The altered organization in turn alters precipitation spatiotemporal distributions by generating more weak precipitation events. Aerosol-induced reduction in solar radiation that reaches the surface induces more occurrences of small-value surface heat fluxes, which in turn supports the more low-depth clouds and weak precipitation together with the greater occurrence of low-speed updrafts.

  18. Simulation of International Standard Problem No. 44 'KAEVER' experiments on aerosol behaviour with the CONTAIN code

    International Nuclear Information System (INIS)

    Kljenak, I.

    2001-01-01

    Experiments on aerosol behavior in a vapor-saturated atmosphere, which were performed in the KAEVER experimental facility and proposed for the OECD International Standard Problem No. 44, were simulated with the CONTAIN thermal-hydraulic computer code. The purpose of the work was to assess the capability of the CONTAIN code to model aerosol condensation and deposition in a containment of a light-water-reactor nuclear power plant at severe accident conditions. Results of dry and wet aerosol concentrations are presented and analyzed.(author)

  19. How Models Simulate the Radiative Effect in the Transition Zone of the Aerosol-Cloud Continuum

    Science.gov (United States)

    Calbo Angrill, J.; González, J. A.; Long, C. N.; McComiskey, A. C.

    2017-12-01

    Several studies have pointed towards dealing with clouds and aerosols as two manifestations of what is essentially the same physical phenomenon: a suspension of tiny particles in the air. Although the two extreme cases (i.e., pure aerosol and well-defined cloud) are easily distinguished, and obviously produce different radiative effects, there are many situations in the transition (or "twilight") zone. In a recent paper [Calbó et al., Atmos. Res. 2017, j.atmosres.2017.06.010], the authors of the current communication estimated that about 10% of time there might be a suspension of particles in the air that is difficult to distinguish as either cloud or aerosol. Radiative transfer models, however, simulate the effect of clouds and aerosols with different modules, routines, or parameterizations. In this study, we apply a sensitivity analysis approach to assess the ability of two radiative transfer models (SBDART and RRTM) in simulating the radiative effect of a suspension of particles with characteristics in the boundary between cloud and aerosol. We simulate this kind of suspension either in "cloud mode" or in "aerosol mode" and setting different values of optical depth, droplet size, water path, aerosol type, cloud height, etc. Irradiances both for solar and infrared bands are studied, both at ground level and at the top of the atmosphere, and all analyses are repeated for different solar zenith angles. We obtain that (a) water clouds and ice clouds have similar radiative effects if they have the same optical depth; (b) the spread of effects regarding different aerosol type/aerosol characteristics is remarkable; (c) radiative effects of an aerosol layer and of a cloud layer are different, even if they have similar optical depth; (d) for a given effect on the diffuse component, the effect on the direct component is usually greater (more extinction of direct beam) by aerosols than by clouds; (e) radiative transfer models are somewhat limited when simulating the

  20. Eulerian-Lagranigan simulation of aerosol evolution in turbulent mixing layer

    KAUST Repository

    Zhou, Kun

    2016-09-23

    The formation and evolution of aerosol in turbulent flows are ubiquitous in both industrial processes and nature. The intricate interaction of turbulent mixing and aerosol evolution in a canonical turbulent mixing layer was investigated by a direct numerical simulation (DNS) in a recent study (Zhou, K., Attili, A., Alshaarawi, A., and Bisetti, F. Simulation of aerosol nucleation and growth in a turbulent mixing layer. Physics of Fluids, 26, 065106 (2014)). In this work, Monte Carlo (MC) simulation of aerosol evolution is carried out along Lagrangian trajectories obtained in the previous simulation, in order to quantify the error of the moment method used in the previous simulation. Moreover, the particle size distribution (PSD), not available in the previous works, is also investigated. Along a fluid parcel moving through the turbulent flow, temperature and vapor concentration exhibit complex fluctuations, triggering complicate aerosol processes and rendering complex PSD. However, the mean PSD is found to be bi-modal in most of the mixing layer except that a tri-modal distribution is found in the turbulent transition region. The simulated PSDs agree with the experiment observations available in the literature. A different explanation on the formation of such PSDs is provided.

  1. FY 2011 Second Quarter: Demonstration of New Aerosol Measurement Verification Testbed for Present-Day Global Aerosol Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Koch, D

    2011-03-20

    The regional-scale Weather Research and Forecasting (WRF) model is being used by a DOE Earth System Modeling (ESM) project titled “Improving the Characterization of Clouds, Aerosols and the Cryosphere in Climate Models” to evaluate the performance of atmospheric process modules that treat aerosols and aerosol radiative forcing in the Arctic. We are using a regional-scale modeling framework for three reasons: (1) It is easier to produce a useful comparison to observations with a high resolution model; (2) We can compare the behavior of the CAM parameterization suite with some of the more complex and computationally expensive parameterizations used in WRF; (3) we can explore the behavior of this parameterization suite at high resolution. Climate models like the Community Atmosphere Model version 5 (CAM5) being used within the Community Earth System Model (CESM) will not likely be run at mesoscale spatial resolutions (10–20 km) until 5–10 years from now. The performance of the current suite of physics modules in CAM5 at such resolutions is not known, and current computing resources do not permit high-resolution global simulations to be performed routinely. We are taking advantage of two tools recently developed under PNNL Laboratory Directed Research and Development (LDRD) projects for this activity. The first is the Aerosol Modeling Testbed (Fast et al., 2011b), a new computational framework designed to streamline the process of testing and evaluating aerosol process modules over a range of spatial and temporal scales. The second is the CAM5 suite of physics parameterizations that have been ported into WRF so that their performance and scale dependency can be quantified at mesoscale spatial resolutions (Gustafson et al., 2010; with more publications in preparation).

  2. The Impact of Aerosols on Cloud and Precipitation Processes: Cloud-Resolving Model Simulations

    Science.gov (United States)

    Tao, Wei-Kuo; Li, Xiaowen; Khain, Alexander; Matsui, Toshihisa; Lang, Stephen; Simpson, Joanne

    2008-01-01

    Aerosols and especially their effect on clouds are one of the key components of the climate system and the hydrological cycle [Ramanathan et al., 2001]. Yet, the aerosol effect on clouds remains largely unknown and the processes involved not well understood. A recent report published by the National Academy of Science states "The greatest uncertainty about the aerosol climate forcing - indeed, the largest of all the uncertainties about global climate forcing - is probably the indirect effect of aerosols on clouds [NRC, 2001]." The aerosol effect on clouds is often categorized into the traditional "first indirect (i.e., Twomey)" effect on the cloud droplet sizes for a constant liquid water path [Twomey, 1977] and the "semi-direct" effect on cloud coverage [e.g., Ackerman et al ., 2001]." Enhanced aerosol concentrations can also suppress warm rain processes by producing a narrow droplet spectrum that inhibits collision and coalescence processes [e.g., Squires and Twomey, 1961; Warner and Twomey, 1967; Warner, 1968; Rosenfeld, 19991. The aerosol effect on precipitation processes, also known as the second type of aerosol indirect effect [Albrecht, 1989], is even more complex, especially for mixed-phase convective clouds. Table 1 summarizes the key observational studies identifying the microphysical properties, cloud characteristics, thermodynamics and dynamics associated with cloud systems from high-aerosol continental environments. For example, atmospheric aerosol concentrations can influence cloud droplet size distributions, warm-rain process, cold-rain process, cloud-top height, the depth of the mixed phase region, and occurrence of lightning. In addition, high aerosol concentrations in urban environments could affect precipitation variability by providing an enhanced source of cloud condensation nuclei (CCN). Hypotheses have been developed to explain the effect of urban regions on convection and precipitation [van den Heever and Cotton, 2007 and Shepherd, 2005

  3. Simulation of the anthropogenic aerosols over South Asia and their effects on Indian summer monsoon

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Zhenming [Institute of Tibetan Plateau Research, Chinese Academy of Sciences, Key Laboratory of Tibetan Environment Changes and Land Surface Processes, Beijing (China); National Climate Center, Beijing (China); Graduate University of Chinese Academy of Sciences, Beijing (China); Kang, Shichang [Institute of Tibetan Plateau Research, Chinese Academy of Sciences, Key Laboratory of Tibetan Environment Changes and Land Surface Processes, Beijing (China); Chinese Academy of Sciences, State Key Laboratory of Cryospheric Science, Lanzhou (China); Zhang, Dongfeng [Shanxi Meteorological Bureau, Taiyuan (China); Zhu, Chunzi [Nanjing University of Information Science Technology, College of Atmospheric Science, Nanjing (China); Wu, Jia; Xu, Ying [National Climate Center, Beijing (China)

    2011-05-15

    A regional climate model coupled with a chemistry-aerosol model is employed to simulate the anthropogenic aerosols including sulfate, black carbon and organic carbon and their direct effect on climate over South Asia. The model is driven by the NCAR/NCEP re-analysis data. Multi-year simulations with half, normal and double emission fluxes are conducted. Results show that the model performs well in reproducing present climate over the region. Simulations of the aerosol optical depth and surface concentration of aerosols are also reasonable although to a less extent. The negative radiative forcing is found at the top of atmosphere and largely depended on emission concentration. Surface air temperature decreases by 0.1-0.5 C both in pre-monsoon and monsoon seasons. The range and intensity of cooling areas enlarge while aerosol emission increases. Changes in precipitation are between -25 and 25%. Different diversifications of rainfall are showed with three emission scenarios. The changes of precipitation are consistent with varieties of monsoon onset dates in pre-monsoon season. In the regions of increasing precipitation, monsoon onset is advanced and vice versa. In northeast India and Myanmar, aerosols lead the India summer monsoon onset advancing 1-2 pentads, and delaying by 1-2 pentads in central and southeast India. These changes are mainly caused by the anomaly of local Hadley circulations and enhancive precipitation. Tibetan Plateau played a crucial role in the circulation changes. (orig.)

  4. Evaluating Simulated Primary Anthropogenic and Biomass Burning Organic Aerosols during MILAGRO: Implications for Assessing Treatments of Secondary Organic Aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Fast, Jerome D.; Aiken, Allison; Allan, James D.; Alexander, M. L.; Campos, Teresa; Canagaratna, Manjula R.; Chapman, Elaine G.; DeCarlo, Peter; de Foy, B.; Gaffney, Jeffrey; de Gouw, Joost A.; Doran, J. C.; Emmons, L.; Hodzic, Alma; Herndon, Scott C.; Huey, L. G.; Jayne, John T.; Jimenez, Jose L.; Kleinman, Lawrence I.; Kuster, W. C.; Marley, Nancy A.; Russell, Lynn M.; Ochoa, Carlos; Onasch, Timothy B.; Pekour, Mikhail S.; Song, Chen; Ulbrich, Ingrid M.; Warneke, Carsten; Welsh-Bon, Daniel; Wiedinmyer, Christine; Worsnop, Douglas R.; Yu, Xiao-Ying; Zaveri, Rahul A.

    2009-08-31

    Simulated primary organic aerosols (POA), as well as other particulates and trace gases, in the vicinity of Mexico City are evaluated using measurements collected during the 2006 Megacity Initiative: Local and Global Research Observations (MILAGRO) field campaigns. Since the emission inventories and dilution will affect predictions of total organic matter and consequently total particulate matter, our objective is to assess the uncertainties in predicted POA before testing and evaluating the performance of secondary organic aerosol (SOA) treatments. Carbon monoxide (CO) is well simulated on most days both over the city and downwind, indicating that transport and mixing processes were usually consistent with the meteorological conditions observed during MILAGRO. Predicted and observed elemental carbon (EC) in the city was similar, but larger errors occurred at remote locations since the CO/EC emission ratios in the national emission inventory were lower than in the metropolitan emission inventory. Components of organic aerosols derived from Positive Matrix Factorization and data from several Aerodyne Aerosol Mass Spectrometer instruments deployed both at ground sites and on research aircraft are used to evaluate the model. Predicted POA was consistently lower than the measured organic matter at the ground sites, which is consistent with the expectation that SOA should be a large fraction of the total organic matter mass. A much better agreement was found when predicted POA was compared with the sum of "primary anthropogenic" and "primary biomass burning" components on days with relatively low biomass burning, suggesting that the overall magnitude of primary organic particulates released was reasonable. The predicted POA was greater than the total observed organic matter when the aircraft flew directly downwind of large fires, suggesting that biomass burning emission estimates from some large fires may be too high. Predicted total observed organic carbon (TOOC) was

  5. Dynamic simulation of LMFBR systems

    International Nuclear Information System (INIS)

    Agrawal, A.K.; Khatib-Rahbar, M.

    1980-01-01

    This review article focuses on the dynamic analysis of liquid-metal-cooled fast breeder reactor systems in the context of protected transients. Following a brief discussion on various design and simulation approaches, a critical review of various models for in-reactor components, intermediate heat exchangers, heat transport systems and the steam generating system is presented. A brief discussion on choice of fuels as well as core and blanket system designs is also included. Numerical considerations for obtaining system-wide steady-state and transient solutions are discussed, and examples of various system transients are presented. Another area of major interest is verification of phenomenological models. Various steps involved in the code and model verification are briefly outlined. The review concludes by posing some further areas of interest in fast reactor dynamics and safety. (author)

  6. Human motion simulation predictive dynamics

    CERN Document Server

    Abdel-Malek, Karim

    2013-01-01

    Simulate realistic human motion in a virtual world with an optimization-based approach to motion prediction. With this approach, motion is governed by human performance measures, such as speed and energy, which act as objective functions to be optimized. Constraints on joint torques and angles are imposed quite easily. Predicting motion in this way allows one to use avatars to study how and why humans move the way they do, given specific scenarios. It also enables avatars to react to infinitely many scenarios with substantial autonomy. With this approach it is possible to predict dynamic motion without having to integrate equations of motion -- rather than solving equations of motion, this approach solves for a continuous time-dependent curve characterizing joint variables (also called joint profiles) for every degree of freedom. Introduces rigorous mathematical methods for digital human modelling and simulation Focuses on understanding and representing spatial relationships (3D) of biomechanics Develops an i...

  7. General solution of the aerosol dynamic equation: growth and diffusion processes

    International Nuclear Information System (INIS)

    Elgarayhi, A.; Elhanbaly, A.

    2004-01-01

    The dispersion of aerosol particles in a fluid media is studied considering the main mechanism for condensation and diffusion. This has been done when the technique of Lie is used for solving the aerosol dynamic equation. This method is very useful in sense that it reduces the partial differential equation to some ordinary differential equations. So, different classes of similarity solutions have been obtained. The quantity of well-defined physical interest is the mean particle volume has been calculated

  8. Dynamic benchmarking of simulation codes

    International Nuclear Information System (INIS)

    Henry, R.E.; Paik, C.Y.; Hauser, G.M.

    1996-01-01

    Computer simulation of nuclear power plant response can be a full-scope control room simulator, an engineering simulator to represent the general behavior of the plant under normal and abnormal conditions, or the modeling of the plant response to conditions that would eventually lead to core damage. In any of these, the underlying foundation for their use in analysing situations, training of vendor/utility personnel, etc. is how well they represent what has been known from industrial experience, large integral experiments and separate effects tests. Typically, simulation codes are benchmarked with some of these; the level of agreement necessary being dependent upon the ultimate use of the simulation tool. However, these analytical models are computer codes, and as a result, the capabilities are continually enhanced, errors are corrected, new situations are imposed on the code that are outside of the original design basis, etc. Consequently, there is a continual need to assure that the benchmarks with important transients are preserved as the computer code evolves. Retention of this benchmarking capability is essential to develop trust in the computer code. Given the evolving world of computer codes, how is this retention of benchmarking capabilities accomplished? For the MAAP4 codes this capability is accomplished through a 'dynamic benchmarking' feature embedded in the source code. In particular, a set of dynamic benchmarks are included in the source code and these are exercised every time the archive codes are upgraded and distributed to the MAAP users. Three different types of dynamic benchmarks are used: plant transients; large integral experiments; and separate effects tests. Each of these is performed in a different manner. The first is accomplished by developing a parameter file for the plant modeled and an input deck to describe the sequence; i.e. the entire MAAP4 code is exercised. The pertinent plant data is included in the source code and the computer

  9. Characterisation of Aerosols from Simulated Radiological Dispersion Events

    NARCIS (Netherlands)

    Di Lemma, F.G.

    2015-01-01

    The research described in this thesis aims at improving the evaluation of the radiaoctive aerosol release from different Radiological Dispersion Events (RDE's), such as accidents and sabotage involving radioactive and nuclear materials. These studies help in a better assessment of the source term as

  10. Simulating gas-aerosol-cirrus interactions: Process-oriented microphysical model and applications

    Directory of Open Access Journals (Sweden)

    B. Kärcher

    2003-01-01

    Full Text Available This work describes a process-oriented, microphysical-chemical model to simulate the formation and evolution of aerosols and ice crystals under the conditions prevailing in the upper troposphere and lower stratosphere. The model can be run as a box model or along atmospheric trajectories, and considers mixing, gas phase chemistry of aerosol precursors, binary homogeneous aerosol nucleation, homogeneous and heterogeneous ice nucleation, coagulation, condensation and dissolution, gas retention during particle freezing, gas trapping in growing ice crystals, and reverse processes. Chemical equations are solved iteratively using a second order implicit integration method. Gas-particle interactions and coagulation are treated over various size structures, with fully mass conserving and non-iterative numerical solution schemes. Particle types include quinternary aqueous solutions composed of H2SO4, HNO3, HCl, and HBr with and without insoluble components, insoluble aerosol particles, and spherical or columnar ice crystals deriving from each aerosol type separately. Three case studies are discussed in detail to demonstrate the potential of the model to simulate real atmospheric processes and to highlight current research topics concerning aerosol and cirrus formation near the tropopause. Emphasis is placed on how the formation of cirrus clouds and the scavenging of nitric acid in cirrus depends on small-scale temperature fluctuations and the presence of efficient ice nuclei in the tropopause region, corroborating and partly extending the findings of previous studies.

  11. Radiative Impact of Observed and Simulated Aerosol Layers Over the East Coast of North America

    Science.gov (United States)

    Berg, L. K.; Fast, J. D.; Burton, S. P.; Chand, D.; Comstock, J. M.; Ferrare, R. A.; Hair, J. W.; Hostetler, C. A.; Hubbe, J. M.; Kassianov, E.; Rogers, R. R.; Sedlacek, A. J., III; Shilling, J. E.; Tomlinson, J. M.; Wilson, J. M.; Zelenyuk, A.

    2014-12-01

    simulations from the regional Weather Research and Forecasting model coupled with chemistry (WRF-Chem). The model simulated the observed layers well in some cases, but in other instances there were differences in the altitude, mass loading, and aerosol water associated with regional scale transport and the representation of the aerosol lifecycle.

  12. A eural etwork Model for Dynamics Simulation

    African Journals Online (AJOL)

    Nafiisah

    Results 5 - 18 ... situations, such as a dynamic environment (e.g., a molecular dynamics (MD) simulation whereby an atom constantly changes its local environment and number ..... of systems including both small clusters and bulk structures. 7.

  13. Radiative effects of absorbing aerosols over northeastern India: Observations and model simulations

    Science.gov (United States)

    Gogoi, Mukunda M.; Babu, S. Suresh; Moorthy, K. Krishna; Bhuyan, Pradip Kumar; Pathak, Binita; Subba, Tamanna; Chutia, Lakhima; Kundu, Shyam Sundar; Bharali, Chandrakala; Borgohain, Arup; Guha, Anirban; De, Barin Kumar; Singh, Brajamani; Chin, Mian

    2017-01-01

    Multiyear measurements of spectral properties of aerosol absorption are examined over four geographically distinct locations of northeastern India. Results indicated significant spatiotemporal variation in aerosol absorption coefficients (σabs) with highest values in winter and lowest in monsoon. The western parts of the region, close to the outflow of Indo-Gangetic Plains, showed higher values of σabs and black carbon (BC) concentration—mostly associated with fossil fuel combustion. But, the eastern parts showed higher contributions from biomass-burning aerosols, as much as 20-25% to the total aerosol absorption, conspicuously during premonsoon season. This is attributed to a large number of burning activities over the Southeast Asian region, as depicted from Moderate Resolution Imaging Spectroradiometer fire count maps, whose spatial extent and magnitude peaks during March/April. The nearly consistent high values of aerosol index (AI) and layer height from Ozone Monitoring Instrument indicate the presence of absorbing aerosols in the upper atmosphere. The observed seasonality has been captured fairly well by Goddard Chemistry Aerosol Radiation and Transport (GOCART) as well as Weather Research and Forecasting-Chemistry (WRF-Chem) model simulations. The ratio of column-integrated optical depths due to particulate organic matter and BC from GOCART showed good coincidence with satellite-based observations, indicating the increased vertical dispersion of absorbing aerosols, probably by the additional local convection due to higher fire radiative power caused by the intense biomass-burning activities. In the WRF-Chem though underperformed by different magnitude in winter, the values are closer or overestimated near the burnt areas. Atmospheric forcing due to BC was highest ( 30 Wm-2) over the western part associated with the fossil fuel combustion.

  14. Efficacy of face shields against cough aerosol droplets from a cough simulator.

    Science.gov (United States)

    Lindsley, William G; Noti, John D; Blachere, Francoise M; Szalajda, Jonathan V; Beezhold, Donald H

    2014-01-01

    Health care workers are exposed to potentially infectious airborne particles while providing routine care to coughing patients. However, much is not understood about the behavior of these aerosols and the risks they pose. We used a coughing patient simulator and a breathing worker simulator to investigate the exposure of health care workers to cough aerosol droplets, and to examine the efficacy of face shields in reducing this exposure. Our results showed that 0.9% of the initial burst of aerosol from a cough can be inhaled by a worker 46 cm (18 inches) from the patient. During testing of an influenza-laden cough aerosol with a volume median diameter (VMD) of 8.5 μm, wearing a face shield reduced the inhalational exposure of the worker by 96% in the period immediately after a cough. The face shield also reduced the surface contamination of a respirator by 97%. When a smaller cough aerosol was used (VMD = 3.4 μm), the face shield was less effective, blocking only 68% of the cough and 76% of the surface contamination. In the period from 1 to 30 minutes after a cough, during which the aerosol had dispersed throughout the room and larger particles had settled, the face shield reduced aerosol inhalation by only 23%. Increasing the distance between the patient and worker to 183 cm (72 inches) reduced the exposure to influenza that occurred immediately after a cough by 92%. Our results show that health care workers can inhale infectious airborne particles while treating a coughing patient. Face shields can substantially reduce the short-term exposure of health care workers to large infectious aerosol particles, but smaller particles can remain airborne longer and flow around the face shield more easily to be inhaled. Thus, face shields provide a useful adjunct to respiratory protection for workers caring for patients with respiratory infections. However, they cannot be used as a substitute for respiratory protection when it is needed. [Supplementary materials are

  15. On numerical simulation of the global distribution of sulfate aerosol produced by a large volcanic eruption

    Energy Technology Data Exchange (ETDEWEB)

    Pudykiewicz, J.A.; Dastoor, A.P. [Atmospheric Environment Service, Quebec (Canada)

    1994-12-31

    Volcanic eruptions play an important role in the global sulfur cycle of the Earth`s atmosphere and can significantly perturb the global atmospheric chemistry. The large amount of sulfate aerosol produced by the oxidation of SO{sub 2} injected into the atmosphere during volcanic eruptions also has a relatively big influence on the radiative equilibrium of the Earth`s climatic system. The submicron particles of the sulfate aerosol reflect solar radiation more effectively than they trap radiation in the infrared range. The effect of this is observed as cooling of the Earth`s surface. The modification of the global radiation budget following volcanic eruption can subsequently cause significant fluctuations of atmospheric variables on a subclimatic scale. The resulting perturbation of weather patterns has been observed and well documented since the eruptions of Mt. Krakatau and Mt. Tambora. The impact of the sulfate aerosol from volcanic eruptions on the radiative equilibrium of the Earth`s atmosphere was also confirmed by the studies done with Global Circulation Models designed to simulate climate. The objective of the present paper is to present a simple and effective method to estimate the global distribution of the sulfate aerosol produced as a consequence of volcanic eruptions. In this study we will present results of the simulation of global distribution of sulfate aerosol from the eruption of Mt Pinatubo.

  16. Simulations of the observation of clouds and aerosols with the Experimental Lidar in Space Equipment system.

    Science.gov (United States)

    Liu, Z; Voelger, P; Sugimoto, N

    2000-06-20

    We carried out a simulation study for the observation of clouds and aerosols with the Japanese Experimental Lidar in Space Equipment (ELISE), which is a two-wavelength backscatter lidar with three detection channels. The National Space Development Agency of Japan plans to launch the ELISE on the Mission Demonstrate Satellite 2 (MDS-2). In the simulations, the lidar return signals for the ELISE are calculated for an artificial, two-dimensional atmospheric model including different types of clouds and aerosols. The signal detection processes are simulated realistically by inclusion of various sources of noise. The lidar signals that are generated are then used as input for simulations of data analysis with inversion algorithms to investigate retrieval of the optical properties of clouds and aerosols. The results demonstrate that the ELISE can provide global data on the structures and optical properties of clouds and aerosols. We also conducted an analysis of the effects of cloud inhomogeneity on retrievals from averaged lidar profiles. We show that the effects are significant for space lidar observations of optically thick broken clouds.

  17. Determination of the bioaccessible fraction of metals in urban aerosol using simulated lung fluids

    Czech Academy of Sciences Publication Activity Database

    Coufalík, Pavel; Mikuška, Pavel; Matoušek, Tomáš; Večeřa, Zbyněk

    2016-01-01

    Roč. 140, SEP (2016), s. 469-475 ISSN 1352-2310 R&D Projects: GA ČR(CZ) GA14-25558S; GA ČR(CZ) GA13-01438S Institutional support: RVO:68081715 Keywords : metal * aerosol * simulated lung fluid Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 3.629, year: 2016

  18. Enhancements of a mechanical lung simulator for ex vivo measuring of aerosol deposition in lungs

    Czech Academy of Sciences Publication Activity Database

    Steiner, T.; Forjan, M.; Kopp, T.; Bureš, Zbyněk; Drauschke, A.

    2012-01-01

    Roč. 57, Suppl.1 (2012), s. 799-802 ISSN 0013-5585 Institutional research plan: CEZ:AV0Z50390512 Keywords : aerosol measurement * lung simulator Subject RIV: FS - Medical Facilities ; Equipment Impact factor: 1.157, year: 2012

  19. Aerosol effects on cloud water amounts were successfully simulated by a global cloud-system resolving model.

    Science.gov (United States)

    Sato, Yousuke; Goto, Daisuke; Michibata, Takuro; Suzuki, Kentaroh; Takemura, Toshihiko; Tomita, Hirofumi; Nakajima, Teruyuki

    2018-03-07

    Aerosols affect climate by modifying cloud properties through their role as cloud condensation nuclei or ice nuclei, called aerosol-cloud interactions. In most global climate models (GCMs), the aerosol-cloud interactions are represented by empirical parameterisations, in which the mass of cloud liquid water (LWP) is assumed to increase monotonically with increasing aerosol loading. Recent satellite observations, however, have yielded contradictory results: LWP can decrease with increasing aerosol loading. This difference implies that GCMs overestimate the aerosol effect, but the reasons for the difference are not obvious. Here, we reproduce satellite-observed LWP responses using a global simulation with explicit representations of cloud microphysics, instead of the parameterisations. Our analyses reveal that the decrease in LWP originates from the response of evaporation and condensation processes to aerosol perturbations, which are not represented in GCMs. The explicit representation of cloud microphysics in global scale modelling reduces the uncertainty of climate prediction.

  20. Impacts of aerosol direct effects on tropospheric ozone through changes in atmospheric dynamics and photolysis rates

    Science.gov (United States)

    Xing, Jia; Wang, Jiandong; Mathur, Rohit; Wang, Shuxiao; Sarwar, Golam; Pleim, Jonathan; Hogrefe, Christian; Zhang, Yuqiang; Jiang, Jingkun; Wong, David C.; Hao, Jiming

    2017-08-01

    Aerosol direct effects (ADEs), i.e., scattering and absorption of incoming solar radiation, reduce radiation reaching the ground and the resultant photolysis attenuation can decrease ozone (O3) formation in polluted areas. One the other hand, evidence also suggests that ADE-associated cooling suppresses atmospheric ventilation, thereby enhancing surface-level O3. Assessment of ADE impacts is thus important for understanding emission reduction strategies that seek co-benefits associated with reductions in both particulate matter and O3 levels. This study quantifies the impacts of ADEs on tropospheric ozone by using a two-way online coupled meteorology and atmospheric chemistry model, WRF-CMAQ, using a process analysis methodology. Two manifestations of ADE impacts on O3 including changes in atmospheric dynamicsDynamics) and changes in photolysis rates (ΔPhotolysis) were assessed separately through multiple scenario simulations for January and July of 2013 over China. Results suggest that ADEs reduced surface daily maxima 1 h O3 (DM1O3) in China by up to 39 µg m-3 through the combination of ΔDynamics and ΔPhotolysis in January but enhanced surface DM1O3 by up to 4 µg m-3 in July. Increased O3 in July is largely attributed to ΔDynamics, which causes a weaker O3 sink of dry deposition and a stronger O3 source of photochemistry due to the stabilization of the atmosphere. Meanwhile, surface OH is also enhanced at noon in July, though its daytime average values are reduced in January. An increased OH chain length and a shift towards more volatile organic compound (VOC)-limited conditions are found due to ADEs in both January and July. This study suggests that reducing ADEs may have the potential risk of increasing O3 in winter, but it will benefit the reduction in maxima O3 in summer.

  1. Numerical simulations of homogeneous freezing processes in the aerosol chamber AIDA

    Directory of Open Access Journals (Sweden)

    W. Haag

    2003-01-01

    Full Text Available The homogeneous freezing of supercooled H2SO4/H2O aerosols in an aerosol chamber is investigated with a microphysical box model using the activity parameterization of the nucleation rate by Koop et al. (2000. The simulations are constrained by measurements of pressure, temperature, total water mixing ratio, and the initial aerosol size distribution, described in a companion paper Möhler et al. (2003. Model results are compared to measurements conducted in the temperature range between 194 and 235 K, with cooling rates in the range between 0.5 and 2.6 K min-1, and at air pressures between 170 and 1000 hPa. The simulations focus on the time history of relative humidity with respect to ice, aerosol size distribution, partitioning of water between gas and particle phase, onset times of freezing, freezing threshold relative humidities, aerosol chemical composition at the onset of freezing, and the number of nucleated ice crystals. The latter four parameters can be inferred from the experiments, the former three aid in interpreting the measurements. Sensitivity studies are carried out to address the relative importance of uncertainties of basic quantities such as temperature, total H2O mixing ratio, aerosol size spectrum, and deposition coefficient of H2O molecules on ice. The ability of the numerical simulations to provide detailed explanations of the observations greatly increases confidence in attempts to model this process under real atmospheric conditions, for instance with regard to the formation of cirrus clouds or polar stratospheric ice clouds, provided that accurate temperature and humidity measurements are available.

  2. The dynamics of aerosol behaviour and fate within spruce canopies

    International Nuclear Information System (INIS)

    Ould-Dada, Zitouni

    1996-01-01

    The current work was intended to provide data on aerosol inputs to forest ecosystems and their subsequent fate. The background to the project was the Chernobyl accident which highlighted the importance of forests and other semi-natural ecosystems as a link in the transfer of radioactivity to man. In the aftermath of the Chernobyl accident, forests were identified as a specific type of semi-natural ecosystem for which radioecological data were almost completely absent within the countries of the European Union. Information on radionuclide behaviour and transfer in forest ecosystems was therefore needed to establish and test radiological assessment models which can be used to evaluate the likely contribution to radiological dose-to-man contaminated forests may make. The objective of this study was thus to provide data on dry deposition, resuspension and field loss of aerosols to forest canopies, in particular those of Norway spruce (Picea abies), from wind tunnel experiments conducted with small scale 'model' canopies. An aerosol generation system was developed to produce aerosol particles in the size range of 0.13-1.37 μm (VMD). Particle size distributions can be controlled within desired limits and with sufficient stability over time allowing the technique to be suitable for use in extended aerosol deposition studies. A full scale dry deposition experiment using 0.82 μm (VMAD) uranium particles was performed in the wind tunnel using Norway spruce saplings of approximately 45 cm height. Deposition velocities (V g ) were obtained and these were related to meteorological measurements (wind speed, friction velocity, turbulence intensity) inside the wind tunnel and LAI of the canopy. The latter was divided into five horizontal layers and both horizontal and vertical variations in deposition were assessed. A V g value of 0.497 cm s -1 was obtained for the canopy as a whole with the highest and lowest fluxes of 2.85 x 10 -8 and 8.14 x 10 -9 μgU cm -2 s -1 occurring at

  3. Process-model simulations of cloud albedo enhancement by aerosols in the Arctic

    Science.gov (United States)

    Kravitz, Ben; Wang, Hailong; Rasch, Philip J.; Morrison, Hugh; Solomon, Amy B.

    2014-01-01

    A cloud-resolving model is used to simulate the effectiveness of Arctic marine cloud brightening via injection of cloud condensation nuclei (CCN), either through geoengineering or other increased sources of Arctic aerosols. An updated cloud microphysical scheme is employed, with prognostic CCN and cloud particle numbers in both liquid and mixed-phase marine low clouds. Injection of CCN into the marine boundary layer can delay the collapse of the boundary layer and increase low-cloud albedo. Albedo increases are stronger for pure liquid clouds than mixed-phase clouds. Liquid precipitation can be suppressed by CCN injection, whereas ice precipitation (snow) is affected less; thus, the effectiveness of brightening mixed-phase clouds is lower than for liquid-only clouds. CCN injection into a clean regime results in a greater albedo increase than injection into a polluted regime, consistent with current knowledge about aerosol–cloud interactions. Unlike previous studies investigating warm clouds, dynamical changes in circulation owing to precipitation changes are small. According to these results, which are dependent upon the representation of ice nucleation processes in the employed microphysical scheme, Arctic geoengineering is unlikely to be effective as the sole means of altering the global radiation budget but could have substantial local radiative effects. PMID:25404677

  4. On the robustness of aerosol effects on an idealized supercell storm simulated with a cloud system-resolving model

    Directory of Open Access Journals (Sweden)

    H. Morrison

    2012-08-01

    Full Text Available A cloud system-resolving model (the Weather Research and Forecasting model with 1 km horizontal grid spacing is used to investigate the response of an idealized supercell storm to increased cloud droplet concentrations associated with polluted conditions. The primary focus is on exploring robustness of simulated aerosol effects in the face of complex process interactions and feedbacks between the cloud microphysics and dynamics. Simulations are run using sixteen different model configurations with various microphysical or thermodynamic processes modified or turned off. Robustness of the storm response to polluted conditions is also explored for each configuration by performing additional simulations with small perturbations to the initial conditions. Differences in the domain-mean accumulated surface precipitation and convective mass flux between polluted and pristine conditions are small for almost all model configurations, with relative differences in each quantity generally less than 15%. Configurations that produce a decrease (increase in cold pool strength in polluted conditions also tend to simulate a decrease (increase in surface precipitation and convective mass flux. Combined with an analysis of the dynamical and thermodynamic fields, these results indicate the importance of interactions between microphysics, cold pool evolution, and dynamics along outflow boundaries in explaining the system response. Several model configurations, including the baseline, produce an overall similar storm response (weakening in polluted conditions despite having different microphysical or thermodynamic processes turned off. With hail initiation turned off or the hail fallspeed-size relation set to that of snow, the model produces an invigoration instead of weakening of the storm in polluted conditions. These results highlight the difficulty of foreseeing impacts of changes to model parameterizations and isolating process interactions that drive the system

  5. Retrievals of Aerosol Microphysics from Simulations of Spaceborne Multiwavelength Lidar Measurements

    Science.gov (United States)

    Whiteman, David N.; Perez-Ramírez, Daniel; Veselovskii, Igor; Colarco, Peter; Buchard, Virginie

    2017-01-01

    In support of the Aerosol, Clouds, Ecosystems mission, simulations of a spaceborne multiwavelength lidar are performed based on global model simulations of the atmosphere along a satellite orbit track. The yield for aerosol microphysical inversions is quantified and comparisons are made between the aerosol microphysics inherent in the global model and those inverted from both the model's optical data and the simulated three backscatter and two extinction lidar measurements, which are based on the model's optical data. We find that yield can be significantly increased if inversions based on a reduced optical dataset of three backscatter and one extinction are acceptable. In general, retrieval performance is better for cases where the aerosol fine mode dominates although a lack of sensitivity to particles with sizes less than 0.1 microns is found. Lack of sensitivity to coarse mode cases is also found, in agreement with earlier studies. Surface area is generally the most robustly retrieved quantity. The work here points toward the need for ancillary data to aid in the constraints of the lidar inversions and also for joint inversions involving lidar and polarimeter measurements.

  6. Feasibility study of aerosol retrieval for GCOM-C/SGLI with simulated data

    Science.gov (United States)

    Mukai, S.; Sano, I.; Yasumoto, M.; Nakata, M.; Nishi, N.

    2016-12-01

    The Japan Aerospace Exploration Agency (JAXA) has been developing the new Earth observing system, GCOM (Global Change Observation Mission) project, which consists of two satellite series of GCOM-W1 and GCOM-C1. The 1st GCOM-C satellite will board the SGLI (second generation global imager) to be launched in early of 2017. The SGLI has multi (19)-channels including near ultra violet (NUV) channels (380, 412 nm) and two polarization channels at red and near-infrared wavelengths of 670 and 870 nm. Global aerosol retrieval is achieved with both polarization and total radiance. It is noted that NUV measurements are available for detection of the carbonaceous aerosols. The biomass burning aerosols (BBA) generated by forest fire and/or burn agriculture have influenced on the severe air pollutions. It is known that the forest fire increases due to global warming and a climate change, and has influences on them vice versa. It is well known that this negative cycle decreases the quality of global environment and human health. In this work, we use both radiance and polarization measurements observed by GLI and POLDER-2 on Japanese ADEOS-2 satellite in 2003 as a simulated data set for coming GCOM-C/SGLI sensor. As a result the possibility of GCOM-C1/SGLI related to remote sensing for aerosols, especially in the hazardous aerosol episodes including biomass burning case, can be examined.

  7. Simulating SAL formation and aerosol size distribution during SAMUM-I

    KAUST Repository

    Khan, Basit Ali

    2015-04-01

    To understand the formation mechanisms of Saharan Air Layer (SAL), we combine model simulations and dust observations collected during the first stage of the Saharan Mineral Dust Experiment (SAMUM-I), which sampled dust events that extended from Morocco to Portugal, and investigated the spatial distribution and the microphysical, optical, chemical, and radiative properties of Saharan mineral dust. We employed the Weather Research Forecast model coupled with the Chemistry/Aerosol module (WRF-Chem) to reproduce the meteorological environment and spatial and size distributions of dust. The experimental domain covers northwest Africa including the southern Sahara, Morocco and part of the Atlantic Ocean with 5 km horizontal grid spacing and 51 vertical layers. The experiments were run from 20 May to 9 June 2006, covering the period of most intensive dust outbreaks. Comparisons of model results with available airborne and ground-based observations show that WRF-Chem reproduces observed meteorological fields as well as aerosol spatial distribution across the entire region and along the airplane\\'s tracks. We evaluated several aerosol uplift processes and found that orographic lifting, aerosol transport through the land/sea interface with steep gradients of meteorological characteristics, and interaction of sea breezes with the continental outflow are key mechanisms that form a surface-detached aerosol plume over the ocean. Comparisons of simulated dust size distributions with airplane and ground-based observations are generally good, but suggest that more detailed treatment of microphysics in the model is required to capture the full-scale effect of large aerosol particles.

  8. Detection of Infectious Influenza Virus in Cough Aerosols Generated in a Simulated Patient Examination Room

    Science.gov (United States)

    Noti, John D.; Lindsley, William G.; Blachere, Francoise M.; Cao, Gang; Kashon, Michael L.; Thewlis, Robert E.; McMillen, Cynthia M.; King, William P.; Szalajda, Jonathan V.; Beezhold, Donald H.

    2015-01-01

    Background The potential for aerosol transmission of infectious influenza virus (ie, in healthcare facilities) is controversial. We constructed a simulated patient examination room that contained coughing and breathing manikins to determine whether coughed influenza was infectious and assessed the effectiveness of an N95 respirator and surgical mask in blocking transmission. Methods National Institute for Occupational Safety and Health aerosol samplers collected size-fractionated aerosols for 60 minutes at the mouth of the breathing manikin, beside the mouth, and at 3 other locations in the room. Total recovered virus was quantitated by quantitative polymerase chain reaction and infectivity was determined by the viral plaque assay and an enhanced infectivity assay. Results Infectious influenza was recovered in all aerosol fractions (5.0% in >4 µm aerodynamic diameter, 75.5% in 1–4 µm, and 19.5% in <1 µm; n = 5). Tightly sealing a mask to the face blocked entry of 94.5% of total virus and 94.8% of infectious virus (n = 3). A tightly sealed respirator blocked 99.8% of total virus and 99.6% of infectious virus (n = 3). A poorly fitted respirator blocked 64.5% of total virus and 66.5% of infectious virus (n = 3). A mask documented to be loosely fitting by a PortaCount fit tester, to simulate how masks are worn by healthcare workers, blocked entry of 68.5% of total virus and 56.6% of infectious virus (n = 2). Conclusions These results support a role for aerosol transmission and represent the first reported laboratory study of the efficacy of masks and respirators in blocking inhalation of influenza in aerosols. The results indicate that a poorly fitted respirator performs no better than a loosely fitting mask. PMID:22460981

  9. Effects of dynamical quarks in UKQCD simulations

    International Nuclear Information System (INIS)

    Allton, Chris

    2002-01-01

    Recent results from the UKQCD Collaboration's dynamical simulations are presented. The main feature of these ensembles is that they have a fixed lattice spacing and volume, but varying sea quark mass from infinite (corresponding to the quenched simulation) down to roughly that of the strange quark mass. The main aim of this work is to uncover dynamical quark effects from these 'matched' ensembles. We obtain some evidence of dynamical quark effects in the static quark potential with less effects in the hadronic spectrum

  10. Metrics for comparing dynamic earthquake rupture simulations

    Science.gov (United States)

    Barall, Michael; Harris, Ruth A.

    2014-01-01

    Earthquakes are complex events that involve a myriad of interactions among multiple geologic features and processes. One of the tools that is available to assist with their study is computer simulation, particularly dynamic rupture simulation. A dynamic rupture simulation is a numerical model of the physical processes that occur during an earthquake. Starting with the fault geometry, friction constitutive law, initial stress conditions, and assumptions about the condition and response of the near‐fault rocks, a dynamic earthquake rupture simulation calculates the evolution of fault slip and stress over time as part of the elastodynamic numerical solution (Ⓔ see the simulation description in the electronic supplement to this article). The complexity of the computations in a dynamic rupture simulation make it challenging to verify that the computer code is operating as intended, because there are no exact analytic solutions against which these codes’ results can be directly compared. One approach for checking if dynamic rupture computer codes are working satisfactorily is to compare each code’s results with the results of other dynamic rupture codes running the same earthquake simulation benchmark. To perform such a comparison consistently, it is necessary to have quantitative metrics. In this paper, we present a new method for quantitatively comparing the results of dynamic earthquake rupture computer simulation codes.

  11. Molecular dynamics simulation of a phospholipid membrane

    NARCIS (Netherlands)

    Egberts, Egbert; Marrink, Siewert-Jan; Berendsen, Herman J.C.

    We present the results of molecular dynamics (MD) simulations of a phospholipid membrane in water, including full atomic detail. The goal of the simulations was twofold: first we wanted to set up a simulation system which is able to reproduce experimental results and can serve as a model membrane in

  12. Simulation of Cloud-aerosol Lidar with Orthogonal Polarization (CALIOP Attenuated Backscatter Profiles Using the Global Model of Aerosol Processes (GLOMAP

    Directory of Open Access Journals (Sweden)

    Young Stuart

    2016-01-01

    Full Text Available To permit the calculation of the radiative effects of atmospheric aerosols, we have linked our aerosol-chemical transport model (CTMGLOMAP to a new radiation module (UKCARADAER. In order to help assess and improve the accuracy of the radiation code, in particular the height dependence of the predicted scattering, we have developed a module that simulates attenuated backscatter (ABS profiles that would be measured by the satellite-borne Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP if it were to sample an atmosphere with the same aerosol loading as predicted by the CTM. Initial results of our comparisons of the predicted ABS profiles with actual CALIOP data are encouraging but some differences are noted, particularly in marine boundary layers where the scattering is currently under-predicted and in dust layers where it is often over-predicted. The sources of these differences are being investigated.

  13. Aerosol measurements, morphological analysis and evaluation of the dynamic shape factor during the TVMA experiment

    International Nuclear Information System (INIS)

    Tarroni, G.; Castellani, C.M.; De Zaiacomo, T.

    1989-05-01

    In the frame of a CEC program concerning studies on the behaviour of aerosols produced in sodium fire (CONT Group), a test called TVMA was projected for the purpose of comparing code calculations with experimental data. The test took place on May 17, 1988 at the CEA CEN-Cadarache. CEA looked after execution of the sodium pool fire and the main parameter measurements. A British (UKAEA) and an Italian (ENEA) team participated in the test with the aim of carrying out measurements on aerosol parameters. The main results obtained by the ENEA team using its own instrumentation, concerning mass aerosol concentration, granulometry and morphological analyses of particles, are reported. The dynamic shape factor for particles in the aerodynamic range 1.9-7 μm, as evaluated by measuring geometric particle sizes after their aerodynamic separation, is also presented. (author)

  14. CATS Aerosol Typing and Future Directions

    Science.gov (United States)

    McGill, Matt; Yorks, John; Scott, Stan; Palm, Stephen; Hlavka, Dennis; Hart, William; Nowottnick, Ed; Selmer, Patrick; Kupchock, Andrew; Midzak, Natalie; hide

    2016-01-01

    The Cloud Aerosol Transport System (CATS), launched in January of 2015, is a lidar remote sensing instrument that will provide range-resolved profile measurements of atmospheric aerosols and clouds from the International Space Station (ISS). CATS is intended to operate on-orbit for at least six months, and up to three years. Status of CATS Level 2 and Plans for the Future:Version. 1. Aerosol Typing (ongoing): Mode 1: L1B data released later this summer; L2 data released shortly after; Identify algorithm biases (ex. striping, FOV (field of view) biases). Mode 2: Processed Released Currently working on correcting algorithm issues. Version 2 Aerosol Typing (Fall, 2016): Implementation of version 1 modifications Integrate GEOS-5 aerosols for typing guidance for non spherical aerosols. Version 3 Aerosol Typing (2017): Implementation of 1-D Var Assimilation into GEOS-5 Dynamic lidar ratio that will evolve in conjunction with simulated aerosol mixtures.

  15. Growth Kinetics and Size Distribution Dynamics of Viscous Secondary Organic Aerosol

    Energy Technology Data Exchange (ETDEWEB)

    Zaveri, Rahul A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Atmospheric Science and Global Change Div. (ASGC); Shilling, John E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Atmospheric Science and Global Change Div. (ASGC); Zelenyuk, Alla [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Div.; Liu, Jiumeng [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Atmospheric Science and Global Change Div. (ASGC); Bell, David M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Div.; Paul Scherrer Inst. (PSI), Villigen (Switzerland). Lab. of Atmospheric Chemistry; D’Ambro, Emma L. [Univ. of Washington, Seattle, WA (United States). Dept. of Atmospheric Sciences and Dept. of Chemistry; Gaston, Cassandra J. [Univ. of Washington, Seattle, WA (United States). Dept. of Atmospheric Sciences; Univ. of Miami, Miami, FL (United States). Rosenstiel School of Marine and Atmospheric Science; Thornton, Joel A. [Univ. of Washington, Seattle, WA (United States). Dept. of Atmospheric Sciences and Dept. of Chemistry; Laskin, Alexander [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL); Purdue Univ., West Lafayette, IN (United States). Dept. of Chemistry; Lin, Peng [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL); Purdue Univ., West Lafayette, IN (United States). Dept. of Chemistry; Wilson, Jacqueline [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Div.; Easter, Richard C. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Atmospheric Science and Global Change Div. (ASGC); Wang, Jian [Brookhaven National Lab. (BNL), Upton, NY (United States). Environmental & Climate Sciences Dept.; Bertram, Allan K. [Univ. of British Columbia, Vancouver, BC (Canada). Dept. of Chemistry; Martin, Scot T. [Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences (SEAS) and Dept. of Earth and Planetary Sciences; Seinfeld, John H. [California Inst. of Technology (CalTech), Pasadena, CA (United States). Div. of Chemistry and Chemical Engineering and Div. of Engineering and Applied Science; Worsnop, Douglas R. [Aerodyne Research, Billerica, MA (United States). Center for Aerosol and Cloud Chemistry

    2017-12-15

    Low bulk diffusivity inside viscous semisolid atmospheric secondary organic aerosol (SOA) can prolong equilibration time scale, but its broader impacts on aerosol growth and size distribution dynamics are poorly understood. In this article, we present quantitative insights into the effects of bulk diffusivity on the growth and evaporation kinetics of SOA formed under dry conditions from photooxidation of isoprene in the presence of a bimodal aerosol consisting of Aitken (ammonium sulfate) and accumulation (isoprene or α-pinene SOA) mode particles. Aerosol composition measurements and evaporation kinetics indicate that isoprene SOA is composed of several semivolatile organic compounds (SVOCs), with some reversibly reacting to form oligomers. Model analysis shows that liquid-like bulk diffusivities can be used to fit the observed evaporation kinetics of accumulation mode particles but fail to explain the growth kinetics of bimodal aerosol by significantly under-predicting the evolution of the Aitken mode. In contrast, the semisolid scenario successfully reproduces both evaporation and growth kinetics, with the interpretation that hindered partitioning of SVOCs into large viscous particles effectively promotes the growth of smaller particles that have shorter diffusion time scales. This effect has important implications for the growth of atmospheric ultrafine particles to climatically active sizes.

  16. Online Simulations of Global Aerosol Distributions in the NASA GEOS-4 Model and Comparisons to Satellite and Ground-Based Aerosol Optical Depth

    Science.gov (United States)

    Colarco, Peter; daSilva, Arlindo; Chin, Mian; Diehl, Thomas

    2010-01-01

    We have implemented a module for tropospheric aerosols (GO CART) online in the NASA Goddard Earth Observing System version 4 model and simulated global aerosol distributions for the period 2000-2006. The new online system offers several advantages over the previous offline version, providing a platform for aerosol data assimilation, aerosol-chemistry-climate interaction studies, and short-range chemical weather forecasting and climate prediction. We introduce as well a methodology for sampling model output consistently with satellite aerosol optical thickness (AOT) retrievals to facilitate model-satellite comparison. Our results are similar to the offline GOCART model and to the models participating in the AeroCom intercomparison. The simulated AOT has similar seasonal and regional variability and magnitude to Aerosol Robotic Network (AERONET), Moderate Resolution Imaging Spectroradiometer, and Multiangle Imaging Spectroradiometer observations. The model AOT and Angstrom parameter are consistently low relative to AERONET in biomass-burning-dominated regions, where emissions appear to be underestimated, consistent with the results of the offline GOCART model. In contrast, the model AOT is biased high in sulfate-dominated regions of North America and Europe. Our model-satellite comparison methodology shows that diurnal variability in aerosol loading is unimportant compared to sampling the model where the satellite has cloud-free observations, particularly in sulfate-dominated regions. Simulated sea salt burden and optical thickness are high by a factor of 2-3 relative to other models, and agreement between model and satellite over-ocean AOT is improved by reducing the model sea salt burden by a factor of 2. The best agreement in both AOT magnitude and variability occurs immediately downwind of the Saharan dust plume.

  17. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Latge, C.; Joulia, X.; Sere-Peyrigain, P.

    1995-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. In this paper, issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly adressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlighted on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (orig.)

  18. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Joulia, X.; Sere-Peyrigain, P.

    1994-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. Issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly addressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlightened on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (author) 12 refs.; 4 figs

  19. Impacts of aerosols on seasonal precipitation and snowpack in California based on convection-permitting WRF-Chem simulations

    Science.gov (United States)

    Wu, Longtao; Gu, Yu; Jiang, Jonathan H.; Su, Hui; Yu, Nanpeng; Zhao, Chun; Qian, Yun; Zhao, Bin; Liou, Kuo-Nan; Choi, Yong-Sang

    2018-04-01

    A version of the WRF-Chem model with fully coupled aerosol-meteorology-snowpack is employed to investigate the impacts of various aerosol sources on precipitation and snowpack in California. In particular, the impacts of locally emitted anthropogenic and dust aerosols, and aerosols transported from outside California are studied. We differentiate three pathways of aerosol effects: aerosol-radiation interaction (ARI), aerosol-snow interaction (ASI), and aerosol-cloud interaction (ACI). The convection-permitting model simulations show that precipitation, snow water equivalent (SWE), and surface air temperature averaged over the whole domain (34-42° N, 117-124° W, not including ocean points) are reduced when aerosols are included, therefore reducing large biases in these variables due to the absence of aerosol effects in the model. Aerosols affect California water resources through the warming of mountaintops and the reduction of precipitation; however, different aerosol sources play different roles in changing surface temperature, precipitation, and snowpack in California by means of various weights of the three pathways. ARI by all aerosols mainly cools the surface, leading to slightly increased SWE over the mountains. Locally emitted dust aerosols warm the surface of mountaintops through ASI, in which the reduced snow albedo associated with dusty snow leads to more surface absorption of solar radiation and reduced SWE. Transported aerosols and local anthropogenic aerosols play a dominant role in increasing nonprecipitating clouds but reducing precipitation through ACI, leading to reduced SWE and runoff on the Sierra Nevada, as well as the warming of mountaintops associated with decreased SWE and hence lower surface albedo. The average changes in surface temperature from October 2012 to June 2013 are about -0.19 and 0.22 K for the whole domain and over mountaintops, respectively. Overall, the averaged reduction during October to June is about 7 % for precipitation

  20. The response of a simulated mesoscale convective system to increased aerosol pollution: Part I: Precipitation intensity, distribution, and efficiency

    Science.gov (United States)

    Clavner, Michal; Cotton, William R.; van den Heever, Susan C.; Saleeby, Stephen M.; Pierce, Jeffery R.

    2018-01-01

    Mesoscale Convective Systems (MCSs) are important contributors to rainfall in the High Plains of the United States and elsewhere in the world. It is therefore of interest to understand how different aerosols serving as cloud condensation nuclei (CCN) may impact the total amount, rates and spatial distribution of precipitation produced by MCSs. In this study, different aerosol concentrations and their effects on precipitation produced by an MCS are examined by simulating the 8 May 2009 "Super-Derecho" MCS using the Regional Atmospheric Modeling System (RAMS), a cloud-resolving model (CRM) with sophisticated aerosol and microphysical parameterizations. Three simulations were conducted that differed only in the initial concentration, spatial distribution, and chemical composition of aerosols. Aerosol fields were derived from the output of GEOS-Chem, a 3D chemical transport numerical model. Results from the RAMS simulations show that the total domain precipitation was not significantly affected by variations in aerosol concentrations, however, the pollution aerosols altered the precipitation characteristics. The more polluted simulations exhibited higher precipitation rates, higher bulk precipitation efficiency, a larger area with heavier precipitation, and a smaller area with lighter precipitation. These differences arose as a result of aerosols enhancing precipitation in the convective region of the MCS while suppressing precipitation from the MCS's stratiform-anvil. In the convective region, several processes likely contributed to an increase of precipitation. First, owing to the very humid environment of this storm, the enhanced amount of cloud water available to be collected overwhelmed the reduction in precipitation efficiency associated with the aerosol-induced production of smaller droplets which led to a net increase in the conversion of cloud droplets to precipitation. Second, higher aerosol concentrations led to invigoration of convective updrafts which

  1. Simulation of impaction filtration of aerosol droplets in porous media

    NARCIS (Netherlands)

    Ghazaryan, L.; Lopez Penha, D.J.; Geurts, Bernardus J.; Stolz, S.; Stolz, Steffen; Winkelmann, Christoph; Pereira, J.C.F; Sequeira, A.; Pereira, J.M.C.

    2010-01-01

    We report on the development of a method to simulate from first principles the particle filtration efficiency of filters that are composed of structured porous media. We assume that the ratio of particle density to the fluid density is high. We concentrate on the motion of the particles in a laminar

  2. Numerical Simulation of the Motion of Aerosol Particles in Open Cell Foam Materials

    Science.gov (United States)

    Solovev, S. A.; Soloveva, O. V.; Popkova, O. S.

    2018-03-01

    The motion of aerosol particles in open cell foam material is studied. The porous medium is investigated for a three-dimensional case with detailed simulation of cellular structures within an ordered geometry. Numerical calculations of the motion of particles and their deposition due to inertial and gravitational mechanisms are performed. Deposition efficiency curves for a broad range of particle sizes are constructed. The effect deposition mechanisms have on the efficiency of the porous material as a filter is analyzed.

  3. molecular dynamics simulations and quantum chemical calculations

    African Journals Online (AJOL)

    ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

  4. Induction generator models in dynamic simulation tools

    DEFF Research Database (Denmark)

    Knudsen, Hans; Akhmatov, Vladislav

    1999-01-01

    For AC network with large amount of induction generators (windmills) the paper demonstrates a significant discrepancy in the simulated voltage recovery after fault in weak networks when comparing dynamic and transient stability descriptions and the reasons of discrepancies are explained...

  5. Simulated responses of terrestrial aridity to black carbon and sulfate aerosols

    Science.gov (United States)

    Lin, L.; Gettelman, A.; Xu, Y.; Fu, Q.

    2016-01-01

    Aridity index (AI), defined as the ratio of precipitation to potential evapotranspiration (PET), is a measure of the dryness of terrestrial climate. Global climate models generally project future decreases of AI (drying) associated with global warming scenarios driven by increasing greenhouse gas and declining aerosols. Given their different effects in the climate system, scattering and absorbing aerosols may affect AI differently. Here we explore the terrestrial aridity responses to anthropogenic black carbon (BC) and sulfate (SO4) aerosols with Community Earth System Model simulations. Positive BC radiative forcing decreases precipitation averaged over global land at a rate of 0.9%/°C of global mean surface temperature increase (moderate drying), while BC radiative forcing increases PET by 1.0%/°C (also drying). BC leads to a global decrease of 1.9%/°C in AI (drying). SO4 forcing is negative and causes precipitation a decrease at a rate of 6.7%/°C cooling (strong drying). PET also decreases in response to SO4 aerosol cooling by 6.3%/°C cooling (contributing to moistening). Thus, SO4 cooling leads to a small decrease in AI (drying) by 0.4%/°C cooling. Despite the opposite effects on global mean temperature, BC and SO4 both contribute to the twentieth century drying (AI decrease). Sensitivity test indicates that surface temperature and surface available energy changes dominate BC- and SO4-induced PET changes.

  6. Sterilization efficacy of ultraviolet irradiation on microbial aerosols under dynamic airflow by experimental air conditioning systems

    International Nuclear Information System (INIS)

    Nakamura, Hiroshi

    1987-01-01

    In order to know the sterilization efficacy of ultraviolet irradiation on microbial aerosols, the size and the weight of the aerosol particles were evaluated, and these were irradiated under dynamic air flow created by an experimental air conditioning system. The experimental apparatus consisted of a high efficiency particulate air (HEPA) filter, an aerosol generator, spiral UV lamps placed around a quart glass tube, an Andersen air sampler and a vacuum pump. They were connected serially by stainless steel ducts (85 mm in diameter, 8 m in length). Six types of microbial aerosols generated from an ultrasonic nebulizer were irradiated by UV rays (wavelength 254 nm, mean density 9400 μW/cm 2 ). Their irradiation time ranged from 1.0 to 0.0625 seconds. The microbial aerosols were collected onto the trypticase soy agar (TSA) medium in the Andersen air sampler. After incubation, the number of colony forming units (CFU) were counted, and converted to particle counts. The diameter of microbial aerosol particles calculated by their log normal distribution were found to match the diameter of a single bacteria cell measured by a microscope. The sterilization efficacy of UV in standard airflow conditions (0.5 sec. irradiation) were found to be over 99.5 % in Staphylococcus aureus, Staphylococcus epidermidis, Serratia marcescens, Bacillus subtilis (vegetative cell) and Bacillus subtilis (spore) and 67 % in Aspergillus niger (conidium). In A. niger, which was the most resistant microbe to UV irradiation, the efficacy rose up to 79 % when irradiated for 1.0 sec., and it was observed that the growth speed of the colonies was slower than that of the controls. It was thought that UV rays caused some damage to the proliferation of A. niger cells. (author)

  7. First Simulations of Designing Stratospheric Sulfate Aerosol Geoengineering to Meet Multiple Simultaneous Climate Objectives: DESIGNING STRATOSPHERIC GEOENGINEERING

    Energy Technology Data Exchange (ETDEWEB)

    Kravitz, Ben [Atmospheric Sciences and Global Change Division, Pacific Northwest National Laboratory, Richland WA USA; MacMartin, Douglas G. [Mechanical and Aerospace Engineering, Cornell University, Ithaca NY USA; Department of Computing and Mathematical Sciences, California Institute of Technology, Pasadena CA USA; Mills, Michael J. [Atmospheric Chemistry, Observations, and Modeling Laboratory, National Center for Atmospheric Research, Boulder CO USA; Richter, Jadwiga H. [Climate and Global Dynamics Laboratory, National Center for Atmospheric Research, Boulder CO USA; Tilmes, Simone [Atmospheric Chemistry, Observations, and Modeling Laboratory, National Center for Atmospheric Research, Boulder CO USA; Climate and Global Dynamics Laboratory, National Center for Atmospheric Research, Boulder CO USA; Lamarque, Jean-Francois [Atmospheric Chemistry, Observations, and Modeling Laboratory, National Center for Atmospheric Research, Boulder CO USA; Tribbia, Joseph J. [Climate and Global Dynamics Laboratory, National Center for Atmospheric Research, Boulder CO USA; Vitt, Francis [Atmospheric Chemistry, Observations, and Modeling Laboratory, National Center for Atmospheric Research, Boulder CO USA

    2017-12-07

    We describe the first simulations of stratospheric sulfate aerosol geoengineering using multiple injection locations to meet multiple simultaneous surface temperature objectives. Simulations were performed using CESM1(WACCM), a coupled atmosphere-ocean general circulation model with fully interactive stratospheric chemistry, dynamics (including an internally generated quasi-biennial oscillation), and a sophisticated treatment of sulfate aerosol formation, microphysical growth, and deposition. The objectives are defined as maintaining three temperature features at their 2020 levels against a background of the RCP8.5 scenario over the period 2020-2099. These objectives are met using a feedback mechanism in which the rate of sulfur dioxide injection at each of the four locations is adjusted independently every year of simulation. Even in the presence of uncertainties, nonlinearities, and variability, the objectives are met, predominantly by SO2 injection at 30°N and 30°S. By the last year of simulation, the feedback algorithm calls for a total injection rate of 51 Tg SO2 per year. The injections are not in the tropics, which results in a greater degree of linearity of the surface climate response with injection amount than has been found in many previous studies using injection at the equator. Because the objectives are defined in terms of annual mean temperature, the required geeongineering results in "overcooling" during summer and "undercooling" during winter. The hydrological cycle is also suppressed as compared to the reference values corresponding to the year 2020. The demonstration we describe in this study is an important step toward understanding what geoengineering can do and what it cannot do.

  8. Proceedings of the 1998 Scientific Conference on Obscuration and Aerosol Research

    National Research Council Canada - National Science Library

    Coverstone, Amy

    1999-01-01

    ...: Aerosol Particle Generation and Dynamics, Aerosol Characterization Methods-Aerosol Samplers and Collectors, Preparing, Aerosolizing and Characterizing Erwinia Herbicola, and Optical Properties of Aerosols...

  9. Visualizing Structure and Dynamics of Disaccharide Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Matthews, J. F.; Beckham, G. T.; Himmel, M. E.; Crowley, M. F.

    2012-01-01

    We examine the effect of several solvent models on the conformational properties and dynamics of disaccharides such as cellobiose and lactose. Significant variation in timescale for large scale conformational transformations are observed. Molecular dynamics simulation provides enough detail to enable insight through visualization of multidimensional data sets. We present a new way to visualize conformational space for disaccharides with Ramachandran plots.

  10. Simulation of impaction filtration of aerosol droplets in porous media

    OpenAIRE

    Ghazaryan, L.; Lopez Penha, D.J.; Geurts, Bernardus J.; Stolz, S.; Stolz, Steffen; Winkelmann, Christoph; Pereira, J.C.F; Sequeira, A.; Pereira, J.M.C.

    2010-01-01

    We report on the development of a method to simulate from first principles the particle filtration efficiency of filters that are composed of structured porous media. We assume that the ratio of particle density to the fluid density is high. We concentrate on the motion of the particles in a laminar flow and quantify the role of inertial effects on the filtration of an ensemble of particles. We adopt the Euler-Lagrange approach, distinguishing a flow field in which the motion of a large numbe...

  11. Molecular dynamics simulation of impact test

    International Nuclear Information System (INIS)

    Akahoshi, Y.; Schmauder, S.; Ludwig, M.

    1998-01-01

    This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

  12. Modular simulation of reefer container dynamics

    DEFF Research Database (Denmark)

    Sørensen, Kresten Kjær; Nielsen, Jens Frederik Dalsgaard; Stoustrup, Jakob

    2014-01-01

    for faults enabling preventive maintenance. In this paper the feasibility of using different simulation methods is assessed with the goal of identifying a fast but accurate method that works well in a multi-rate environment. A modular multi-rate simulation environment for a dynamical system consisting...

  13. Molecular dynamics simulation of impact test

    Energy Technology Data Exchange (ETDEWEB)

    Akahoshi, Y. [Kyushu Inst. of Tech., Kitakyushu, Fukuoka (Japan); Schmauder, S.; Ludwig, M. [Stuttgart Univ. (Germany). Staatliche Materialpruefungsanstalt

    1998-11-01

    This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

  14. Simulation of a severe convective storm using a numerical model with explicitly incorporated aerosols

    Science.gov (United States)

    Lompar, Miloš; Ćurić, Mladjen; Romanic, Djordje

    2017-09-01

    Despite an important role the aerosols play in all stages of cloud lifecycle, their representation in numerical weather prediction models is often rather crude. This paper investigates the effects the explicit versus implicit inclusion of aerosols in a microphysics parameterization scheme in Weather Research and Forecasting (WRF) - Advanced Research WRF (WRF-ARW) model has on cloud dynamics and microphysics. The testbed selected for this study is a severe mesoscale convective system with supercells that struck west and central parts of Serbia in the afternoon of July 21, 2014. Numerical products of two model runs, i.e. one with aerosols explicitly (WRF-AE) included and another with aerosols implicitly (WRF-AI) assumed, are compared against precipitation measurements from surface network of rain gauges, as well as against radar and satellite observations. The WRF-AE model accurately captured the transportation of dust from the north Africa over the Mediterranean and to the Balkan region. On smaller scales, both models displaced the locations of clouds situated above west and central Serbia towards southeast and under-predicted the maximum values of composite radar reflectivity. Similar to satellite images, WRF-AE shows the mesoscale convective system as a merged cluster of cumulonimbus clouds. Both models over-predicted the precipitation amounts; WRF-AE over-predictions are particularly pronounced in the zones of light rain, while WRF-AI gave larger outliers. Unlike WRF-AI, the WRF-AE approach enables the modelling of time evolution and influx of aerosols into the cloud which could be of practical importance in weather forecasting and weather modification. Several likely causes for discrepancies between models and observations are discussed and prospects for further research in this field are outlined.

  15. Simulation of KAEVER experiments on aerosol behavior in a nuclear power plant containment at accident conditions with the ASTEC code

    International Nuclear Information System (INIS)

    Kljenak, I.; Mavko, B.

    2006-01-01

    Experiments on aerosol behaviour in saturated and non-saturated atmosphere, which were performed in the KAEVER experimental facility, were simulated with the severe accident computer code ASTEC CPA V1.2. The specific purpose of the work was to assess the capability of the code to model aerosol condensation and deposition in the containment of a light-water-reactor nuclear power plant at severe accident conditions, if the atmosphere saturation conditions are simulated adequately. Five different tests were first simulated with boundary conditions, obtained from the experiments. In all five tests, a non-saturated atmosphere was simulated, although, in four tests, the atmosphere was allegedly saturated. The simulations were repeated with modified boundary conditions, to obtain a saturated atmosphere in all tests. Results of dry and wet aerosol concentrations in the test vessel atmosphere for both sets of simulations are compared to experimental results. (author)

  16. Direct and semi-direct effects of aerosol climatologies on long-term climate simulations over Europe

    Science.gov (United States)

    Schultze, Markus; Rockel, Burkhardt

    2017-08-01

    This study compares the direct and semi-direct aerosol effects of different annual cycles of tropospheric aerosol loads for Europe from 1950 to 2009 using the regional climate model COSMO-CLM, which is laterally forced by reanalysis data and run using prescribed, climatological aerosol optical properties. These properties differ with respect to the analysis strategy and the time window, and are then used for the same multi-decadal period. Five simulations with different aerosol loads and one control simulation without any tropospheric aerosols are integrated and compared. Two common limitations of our simulation strategy, to fully assess direct and semi-direct aerosol effects, are the applied observed sea surface temperatures and sea ice conditions, and the lack of short-term variations in the aerosol load. Nevertheless, the impact of different aerosol climatologies on common regional climate model simulations can be assessed. The results of all aerosol-including simulations show a distinct reduction in solar irradiance at the surface compared with that in the control simulation. This reduction is strongest in the summer season and is balanced primarily by a weakening of turbulent heat fluxes and to a lesser extent by a decrease in longwave emissions. Consequently, the seasonal mean surface cooling is modest. The temperature profile responses are characterized by a shallow near-surface cooling and a dominant warming up to the mid-troposphere caused by aerosol absorption. The resulting stabilization of stratification leads to reduced cloud cover and less precipitation. A decrease in cloud water and ice content over Central Europe in summer possibly reinforce aerosol absorption and thus strengthen the vertical warming. The resulting radiative forcings are positive. The robustness of the results was demonstrated by performing a simulation with very strong aerosol forcing, which lead to qualitatively similar results. A distinct added value over the default aerosol

  17. Atmospheric aerosols in Rome, Italy: sources, dynamics and spatial variations during two seasons

    Directory of Open Access Journals (Sweden)

    C. Struckmeier

    2016-12-01

    both sites. While they were observed every day at the urban location, at the suburban location they were only found under favourable meteorological conditions, but were independent of advection of the Rome emission plume. Particles from sources in the metropolitan area of Rome and particles advected from outside Rome contributed 42–70 and 30–58 % to the total measured PM1, respectively. Apart from the general aerosol characteristics, in this study the properties (e.g. emission strength and dynamics (e.g. temporal behaviour of each identified aerosol type is investigated in detail to provide a better understanding of the observed seasonal and spatial differences.

  18. Contribution to the study of nuclear aerosol: looking for the dynamic form factor of the aerosol of primary particles of sodium oxide

    International Nuclear Information System (INIS)

    Barbe, M.

    1982-09-01

    The dynamical form factor describes the entrainment of any non spherical particle, of inhomogeneous density, in relation to the entrainment of a spherical particle with the same volume and some sedimentation speed. Experimental study of the form factor and particle size distribution of sodium peroxide primary aerosols [fr

  19. Dynamic Simulation of AN Helium Refrigerator

    Science.gov (United States)

    Deschildre, C.; Barraud, A.; Bonnay, P.; Briend, P.; Girard, A.; Poncet, J. M.; Roussel, P.; Sequeira, S. E.

    2008-03-01

    A dynamic simulation of a large scale existing refrigerator has been performed using the software Aspen Hysys®. The model comprises the typical equipments of a cryogenic system: heat exchangers, expanders, helium phase separators and cold compressors. It represents the 400 W @ 1.8 K Test Facility located at CEA—Grenoble. This paper describes the model development and shows the possibilities and limitations of the dynamic module of Aspen Hysys®. Then, comparison between simulation results and experimental data are presented; the simulation of cooldown process was also performed.

  20. Size distribution dynamics reveal particle-phase chemistry in organic aerosol formation

    Science.gov (United States)

    Shiraiwa, Manabu; Yee, Lindsay D.; Schilling, Katherine A.; Loza, Christine L.; Craven, Jill S.; Zuend, Andreas; Ziemann, Paul J.; Seinfeld, John H.

    2013-01-01

    Organic aerosols are ubiquitous in the atmosphere and play a central role in climate, air quality, and public health. The aerosol size distribution is key in determining its optical properties and cloud condensation nucleus activity. The dominant portion of organic aerosol is formed through gas-phase oxidation of volatile organic compounds, so-called secondary organic aerosols (SOAs). Typical experimental measurements of SOA formation include total SOA mass and atomic oxygen-to-carbon ratio. These measurements, alone, are generally insufficient to reveal the extent to which condensed-phase reactions occur in conjunction with the multigeneration gas-phase photooxidation. Combining laboratory chamber experiments and kinetic gas-particle modeling for the dodecane SOA system, here we show that the presence of particle-phase chemistry is reflected in the evolution of the SOA size distribution as well as its mass concentration. Particle-phase reactions are predicted to occur mainly at the particle surface, and the reaction products contribute more than half of the SOA mass. Chamber photooxidation with a midexperiment aldehyde injection confirms that heterogeneous reaction of aldehydes with organic hydroperoxides forming peroxyhemiacetals can lead to a large increase in SOA mass. Although experiments need to be conducted with other SOA precursor hydrocarbons, current results demonstrate coupling between particle-phase chemistry and size distribution dynamics in the formation of SOAs, thereby opening up an avenue for analysis of the SOA formation process. PMID:23818634

  1. Size distribution dynamics reveal particle-phase chemistry in organic aerosol formation.

    Science.gov (United States)

    Shiraiwa, Manabu; Yee, Lindsay D; Schilling, Katherine A; Loza, Christine L; Craven, Jill S; Zuend, Andreas; Ziemann, Paul J; Seinfeld, John H

    2013-07-16

    Organic aerosols are ubiquitous in the atmosphere and play a central role in climate, air quality, and public health. The aerosol size distribution is key in determining its optical properties and cloud condensation nucleus activity. The dominant portion of organic aerosol is formed through gas-phase oxidation of volatile organic compounds, so-called secondary organic aerosols (SOAs). Typical experimental measurements of SOA formation include total SOA mass and atomic oxygen-to-carbon ratio. These measurements, alone, are generally insufficient to reveal the extent to which condensed-phase reactions occur in conjunction with the multigeneration gas-phase photooxidation. Combining laboratory chamber experiments and kinetic gas-particle modeling for the dodecane SOA system, here we show that the presence of particle-phase chemistry is reflected in the evolution of the SOA size distribution as well as its mass concentration. Particle-phase reactions are predicted to occur mainly at the particle surface, and the reaction products contribute more than half of the SOA mass. Chamber photooxidation with a midexperiment aldehyde injection confirms that heterogeneous reaction of aldehydes with organic hydroperoxides forming peroxyhemiacetals can lead to a large increase in SOA mass. Although experiments need to be conducted with other SOA precursor hydrocarbons, current results demonstrate coupling between particle-phase chemistry and size distribution dynamics in the formation of SOAs, thereby opening up an avenue for analysis of the SOA formation process.

  2. Simulated nutrient dissolution of Asian aerosols in various atmospheric waters: Potential links to marine primary productivity

    Science.gov (United States)

    Wang, Lingyan; Bi, Yanfeng; Zhang, Guosen; Liu, Sumei; Zhang, Jing; Xu, Zhaomeng; Ren, Jingling; Zhang, Guiling

    2017-09-01

    To probe the bioavailability and environmental mobility of aerosol nutrient elements (N, P, Si) in atmospheric water (rainwater, cloud and fog droplets), ten total suspended particulate (TSP) samples were collected at Fulong Mountain, Qingdao from prevailing air mass trajectory sources during four seasons. Then, a high time-resolution leaching experiment with simulated non-acidic atmospheric water (non-AAW, Milli-Q water, pH 5.5) and subsequently acidic atmospheric water (AAW, hydrochloric acid solution, pH 2) was performed. We found that regardless of the season or source, a monotonous decreasing pattern was observed in the dissolution of N, P and Si compounds in aerosols reacted with non-AAW, and the accumulated dissolved curves of P and Si fit a first-order kinetic model. No additional NO3- + NO2- dissolved out, while a small amount of NH4+ in Asian dust (AD) samples was released in AAW. The similar dissolution behaviour of P and Si from non-AAW to AAW can be explained by the Transition State Theory. The sources of aerosols related to various minerals were the natural reasons that affected the amounts of bioavailable phosphorus and silicon in aerosols (i.e., solubility), which can be explained by the dissolution rate constant of P and Si in non-AAW with lower values in mineral aerosols. The acid/particle ratio and particle/liquid ratio also have a large effect on the solubility of P and Si, which was implied by Pearson correlation analysis. Acid processing of aerosols may have great significance for marine areas with limited P and Si and post-acidification release increases of 1.1-10-fold for phosphorus and 1.2-29-fold for silicon. The decreasing mole ratio of P and Si in AAW indicates the possibility of shifting from a Si-limit to a P-limit in aerosols in the ocean, which promotes the growth of diatoms prior to other algal species.

  3. Numerical simulations of Aerosol and Trace Gas Emissions and Transformations over the North China Plain

    Science.gov (United States)

    He, H.; Ren, X.; Li, Z.; Dickerson, R. R.

    2016-12-01

    The North China Plain (NCP) is one of the most populated and polluted regions on Earth. In the past decades the rapid economic development has resulted in heavy atmospheric aerosol loadings in this region. The high aerosol concentrations induce severe environmental and climate problems, and aerosols can also affect human health and visibility. So there is a continued need to understand air quality in this region and transport of air pollutants from this region as populations grow, energy use increases, and industrial activity evolves. The unique mix of species over the NCP makes understanding the processes leading to transformations of primary pollutants and formation of secondary pollutants essential to predicting regional and global impacts. WRF-Chem simulations were performed for the NCP to investigate the emissions and transformations of air pollutants. MIX emission inventory of year 2010 (developed for MICS-Asia III and HTAP projects) was used to drive the WRF-Chem model. Modeling results were evaluated with observation data including OMI SO2/NO2 and MODIS AOD products to improve our knowledge of emission changes in the NCP between 2010 and 2016. We also estimated the regional transport of air pollutants from the NCP to downwind areas such as South Korea and Japan with WRF-Chem simulations constrained by these observations.

  4. Model simulations of aerosol effects on clouds and precipitation in comparison with ARM data

    Energy Technology Data Exchange (ETDEWEB)

    Penner, Joyce E. [Univ. of Michigan, Ann Arbor, MI (United States); Zhou, Cheng [Univ. of Michigan, Ann Arbor, MI (United States)

    2017-01-12

    Observation-based studies have shown that the aerosol cloud lifetime effect or the increase of cloud liquid water path (LWP) with increased aerosol loading may have been overestimated in climate models. Here, we simulate shallow warm clouds on 05/27/2011 at the Southern Great Plains (SGP) measurement site established by Department of Energy's Atmospheric Radiation Measurement (ARM) Program using a single column version of a global climate model (Community Atmosphere Model or CAM) and a cloud resolving model (CRM). The LWP simulated by CAM increases substantially with aerosol loading while that in the CRM does not. The increase of LWP in CAM is caused by a large decrease of the autoconversion rate when cloud droplet number increases. In the CRM, the autoconversion rate is also reduced, but this is offset or even outweighed by the increased evaporation of cloud droplets near cloud top, resulting in an overall decrease in LWP. Our results suggest that climate models need to include the dependence of cloud top growth and the evaporation/condensation process on cloud droplet number concentrations.

  5. Computational plasticity algorithm for particle dynamics simulations

    Science.gov (United States)

    Krabbenhoft, K.; Lyamin, A. V.; Vignes, C.

    2018-01-01

    The problem of particle dynamics simulation is interpreted in the framework of computational plasticity leading to an algorithm which is mathematically indistinguishable from the common implicit scheme widely used in the finite element analysis of elastoplastic boundary value problems. This algorithm provides somewhat of a unification of two particle methods, the discrete element method and the contact dynamics method, which usually are thought of as being quite disparate. In particular, it is shown that the former appears as the special case where the time stepping is explicit while the use of implicit time stepping leads to the kind of schemes usually labelled contact dynamics methods. The framing of particle dynamics simulation within computational plasticity paves the way for new approaches similar (or identical) to those frequently employed in nonlinear finite element analysis. These include mixed implicit-explicit time stepping, dynamic relaxation and domain decomposition schemes.

  6. Lattice dynamics and molecular dynamics simulation of complex materials

    International Nuclear Information System (INIS)

    Chaplot, S.L.

    1997-01-01

    In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)

  7. The System of the Calibration for Visibility Measurement Instrument Under the Atmospheric Aerosol Simulation Environment

    Directory of Open Access Journals (Sweden)

    Shu Zhifeng

    2016-01-01

    Full Text Available Visibility is one of the most important parameters for meteorological observation and numerical weather prediction (NWP.It is also an important factor in everyday life, mainly for surface and air traffic especially in the Aeronautical Meteorology. The visibility decides the taking off and landing of aircraft. If the airport visibility is lower than requirement for aircraft taking off stipulated by International Civil Aviation Administration, then the aircraft must be parked at the airport. So the accurate measurement of visibility is very important. Nowadays, many devices can be measured the visibility or meteorological optical range (MOR such as Scatterometers, Transmissometers and visibility lidar. But there is not effective way to verify the accuracy of these devices expect the artificial visual method. We have developed a visibility testing system that can be calibration and verification these devices. The system consists of laser transmitter, optical chopper, phase-locking amplifier, the moving optic receiving system, signal detection and data acquisition system, atmospheric aerosol simulation chamber. All of them were placed in the atmosphere aerosol simulation chamber with uniform aerosol concentration. The Continuous wave laser, wavelength 550nm, has been transmitted into the collimation system then the laser beam expanded into 40mm diameter for compressing the laser divergence angle before modulated by optical chopper. The expanding beam transmitting in the atmosphere aerosol cabin received by the optic receiving system moving in the 50m length precision guide with 100mm optical aperture. The data of laser signal has been acquired by phase-locking amplifier every 5 meter range. So the 10 data points can be detected in the 50 meters guide once. The slope of the fitting curve can be obtained by linear fitting these data using the least square method. The laser extinction coefficient was calculated from the slope using the Koschmieder

  8. Simulation of quantum dynamics with integrated photonics

    Science.gov (United States)

    Sansoni, Linda; Sciarrino, Fabio; Mataloni, Paolo; Crespi, Andrea; Ramponi, Roberta; Osellame, Roberto

    2012-12-01

    In recent years, quantum walks have been proposed as promising resources for the simulation of physical quantum systems. In fact it is widely adopted to simulate quantum dynamics. Up to now single particle quantum walks have been experimentally demonstrated by different approaches, while only few experiments involving many-particle quantum walks have been realized. Here we simulate the 2-particle dynamics on a discrete time quantum walk, built on an array of integrated waveguide beam splitters. The polarization independence of the quantum walk circuit allowed us to exploit the polarization entanglement to encode the symmetry of the two-photon wavefunction, thus the bunching-antibunching behavior of non interacting bosons and fermions has been simulated. We have also characterized the possible distinguishability and decoherence effects arising in such a structure. This study is necessary in view of the realization of a quantum simulator based on an integrated optical array built on a large number of beam splitters.

  9. Assessing the impact of aerosol-atmosphere interactions in convection-permitting regional climate simulations: the Rolf medicane in 2011

    Science.gov (United States)

    José Gómez-Navarro, Juan; María López-Romero, José; Palacios-Peña, Laura; Montávez, Juan Pedro; Jiménez-Guerrero, Pedro

    2017-04-01

    A critical challenge for assessing regional climate change projections relies on improving the estimate of atmospheric aerosol impact on clouds and reducing the uncertainty associated with the use of parameterizations. In this sense, the horizontal grid spacing implemented in state-of-the-art regional climate simulations is typically 10-25 kilometers, meaning that very important processes such as convective precipitation are smaller than a grid box, and therefore need to be parameterized. This causes large uncertainties, as closure assumptions and a number of parameters have to be established by model tuning. Convection is a physical process that may be strongly conditioned by atmospheric aerosols, although the solution of aerosol-cloud interactions in warm convective clouds remains nowadays a very important scientific challenge, rendering parametrization of these complex processes an important bottleneck that is responsible from a great part of the uncertainty in current climate change projections. Therefore, the explicit simulation of convective processes might improve the quality and reliability of the simulations of the aerosol-cloud interactions in a wide range of atmospheric phenomena. Particularly over the Mediterranean, the role of aerosol particles is very important, being this a crossroad that fuels the mixing of particles from different sources (sea-salt, biomass burning, anthropogenic, Saharan dust, etc). Still, the role of aerosols in extreme events in this area such as medicanes has been barely addressed. This work aims at assessing the role of aerosol-atmosphere interaction in medicanes with the help of the regional chemistry/climate on-line coupled model WRF-CHEM run at a convection-permitting resolution. The analysis is exemplary based on the "Rolf" medicane (6-8 November 2011). Using this case study as reference, four sets of simulations are run with two spatial resolutions: one at a convection-permitting configuration of 4 km, and other at the

  10. Dynamic large eddy simulation: Stability via realizability

    Science.gov (United States)

    Mokhtarpoor, Reza; Heinz, Stefan

    2017-10-01

    The concept of dynamic large eddy simulation (LES) is highly attractive: such methods can dynamically adjust to changing flow conditions, which is known to be highly beneficial. For example, this avoids the use of empirical, case dependent approximations (like damping functions). Ideally, dynamic LES should be local in physical space (without involving artificial clipping parameters), and it should be stable for a wide range of simulation time steps, Reynolds numbers, and numerical schemes. These properties are not trivial, but dynamic LES suffers from such problems over decades. We address these questions by performing dynamic LES of periodic hill flow including separation at a high Reynolds number Re = 37 000. For the case considered, the main result of our studies is that it is possible to design LES that has the desired properties. It requires physical consistency: a PDF-realizable and stress-realizable LES model, which requires the inclusion of the turbulent kinetic energy in the LES calculation. LES models that do not honor such physical consistency can become unstable. We do not find support for the previous assumption that long-term correlations of negative dynamic model parameters are responsible for instability. Instead, we concluded that instability is caused by the stable spatial organization of significant unphysical states, which are represented by wall-type gradient streaks of the standard deviation of the dynamic model parameter. The applicability of our realizability stabilization to other dynamic models (including the dynamic Smagorinsky model) is discussed.

  11. Statistical Approaches to Aerosol Dynamics for Climate Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Wei

    2014-09-02

    In this work, we introduce two general non-parametric regression analysis methods for errors-in-variable (EIV) models: the compound regression, and the constrained regression. It is shown that these approaches are equivalent to each other and, to the general parametric structural modeling approach. The advantages of these methods lie in their intuitive geometric representations, their distribution free nature, and their ability to offer a practical solution when the ratio of the error variances is unknown. Each includes the classic non-parametric regression methods of ordinary least squares, geometric mean regression, and orthogonal regression as special cases. Both methods can be readily generalized to multiple linear regression with two or more random regressors.

  12. Dynamics of Laboratory Simulated Microbursts

    Science.gov (United States)

    Alahyari, Abbas Alexander

    1995-01-01

    A downburst (or microburst) is an intense, localized downdraft of cold air which reaches the Earth and spreads radially outward after it impinges on the ground. Downdrafts are typically induced by rapid evaporation of moisture or melting of hail. The divergent outflow created by a microburst produces strong winds in opposite directions. The sudden changes in the speed and direction of both horizontal and vertical winds within a microburst can create hazardous conditions for aircraft within 1000 ft of the ground, particularly during takeoff and landing. The objective of this investigation was to obtain detailed measurements within a laboratory -simulated version of this flow. The flow was modeled experimentally by releasing a small volume of heavier fluid into a less dense ambient surrounding. The heavier fluid impinged on a horizontal plate which represented the ground. Indices of refraction of the light and heavy fluid were matched to yield clear photographic images. Particle image velocimetry (PIV) was used to obtain detailed maps of the instantaneous velocity fields within horizontal and vertical cross sections through the flow. Laser-induced fluorescence (LIF) was used to determine the local concentration of heavy fluid within the downburst flow at different times. PIV measurements showed that the leading edge of the falling fluid rolled up into a vortex ring which then impacted on the ground and expanded radially outward. After touchdown, the largest horizontal velocities occurred beneath the vortex ring but also extended over some distance upstream of the vortex core. PIV results showed small vertical velocity gradients in the region below the core of the vortex ring. The effects of parameters such as initial release height and release volume shape were investigated. Using appropriate length and time scales, the measured velocities were scaled to and compared with previously studied atmospheric microbursts. The experimental data generally agree well with

  13. Sensitivity Studies on the Influence of Aerosols on Cloud and Precipitation Development Using WRF Mesoscale Model Simulations

    Science.gov (United States)

    Thompson, G.; Eidhammer, T.; Rasmussen, R.

    2011-12-01

    Using the WRF model in simulations of shallow and deep precipitating cloud systems, we investigated the sensitivity to aerosols initiating as cloud condensation and ice nuclei. A global climatological dataset of sulfates, sea salts, and dust was used as input for a control experiment. Sensitivity experiments with significantly more polluted conditions were conducted to analyze the resulting impacts to cloud and precipitation formation. Simulations were performed using the WRF model with explicit treatment of aerosols added to the Thompson et al (2008) bulk microphysics scheme. The modified scheme achieves droplet formation using pre-tabulated CCN activation tables provided by a parcel model. The ice nucleation is parameterized as a function of dust aerosols as well as homogeneous freezing of deliquesced aerosols. The basic processes of aerosol activation and removal by wet scavenging are considered, but aerosol characteristic size or hygroscopicity does not change due to evaporating droplets. In other words, aerosol processing was ignored. Unique aspects of this study include the usage of one to four kilometer grid spacings and the direct parameterization of ice nucleation from aerosols rather than typical temperature and/or supersaturation relationships alone. Initial results from simulations of a deep winter cloud system and its interaction with significant orography show contrasting sensitivities in regions of warm rain versus mixed liquid and ice conditions. The classical view of higher precipitation amounts in relatively clean maritime clouds with fewer but larger droplets is confirmed for regions dominated by the warm-rain process. However, due to complex interactions with the ice phase and snow riming, the simulations revealed the reverse situation in high terrain areas dominated by snow reaching the surface. Results of other cloud systems will be summarized at the conference.

  14. Atmospheric effects of nuclar war aerosols in general circulation model simulations: Influence of smoke optical properties

    International Nuclear Information System (INIS)

    Thompson, S.L.; Ramaswamy, V.; Covey, C.

    1987-01-01

    A global atmospheric general circulation model (GCM) is modified to include radiative transfer parameterizations for the absorption and scattering of solar radiation and the absorption of thermal infrared (IR) radiation by smoke aerosols. The solar scattering modifications include a parameterization for diagnosing smoke optical properties as a function of the time- and space-dependent smoke particle radii. The aerosol IR modifications allow for both the ''grey'' absorber approximation and a broadband approximation that resolves the aerosol absorption in four spectral intervals. We examine the sensitivity of some GCM-simulated atmospheric and climatic effects to the optical properties and radiative transfer parameterizations used in studies of massive injections of smoke. Specifically, we test the model response to solar scattering versus nonscattering smoke, variations in prescribed smoke single scattering albedo and IR specific absorption, and interactive versus fixed smoke optical properties. Hypothetical nuclear war created smoke scenarios assume the July injection of 60 or 180 Tg of smoke over portions of the mid-latitude land areas of the northern hemisphere. Atmospheric transport and scavenging of the smoke are included. Nonscattering smoke cases produce roughly 40 Wm/sup -2/ more Earth-atmosphere solar irradiance absorption over the northern hemisphere, when compared to scattering smoke cases having equivalent specific absorption efficiencies. Varying the elemental carbon content of smoke over a plausible range produces a 4 0 --6 0 C change in average mid-latitude land surface temperature, and a variation of about 0.1 in zonally averaged planetary albedo in the northern hemisphere

  15. Visualizing Energy on Target: Molecular Dynamics Simulations

    Science.gov (United States)

    2017-12-01

    ARL-TR-8234 ● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics Simulations by DeCarlos E...return it to the originator. ARL-TR-8234● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics...REPORT TYPE Technical Report 3. DATES COVERED (From - To) 1 October 2015–30 September 2016 4. TITLE AND SUBTITLE Visualizing Energy on Target

  16. Dynamic Fracture Simulations of Explosively Loaded Cylinders

    Energy Technology Data Exchange (ETDEWEB)

    Arthur, Carly W. [Univ. of California, Davis, CA (United States). Dept. of Civil and Environmental Engineering; Goto, D. M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-11-30

    This report documents the modeling results of high explosive experiments investigating dynamic fracture of steel (AerMet® 100 alloy) cylinders. The experiments were conducted at Lawrence Livermore National Laboratory (LLNL) during 2007 to 2008 [10]. A principal objective of this study was to gain an understanding of dynamic material failure through the analysis of hydrodynamic computer code simulations. Two-dimensional and three-dimensional computational cylinder models were analyzed using the ALE3D multi-physics computer code.

  17. Cyclotron beam dynamic simulations in MATLAB

    International Nuclear Information System (INIS)

    Karamysheva, G.A.; Karamyshev, O.V.; Lepkina, O.E.

    2008-01-01

    MATLAB is useful for beam dynamic simulations in cyclotrons. Programming in an easy-to-use environment permits creation of models in a short space of time. Advanced graphical tools of MATLAB give good visualization features to created models. The beam dynamic modeling results with an example of two different cyclotron designs are presented. Programming with MATLAB opens wide possibilities of the development of the complex program, able to perform complete block of calculations for the design of the accelerators

  18. Development of HTGR plant dynamics simulation code

    International Nuclear Information System (INIS)

    Ohashi, Kazutaka; Tazawa, Yujiro; Mitake, Susumu; Suzuki, Katsuo.

    1987-01-01

    Plant dynamics simulation analysis plays an important role in the design work of nuclear power plant especially in the plant safety analysis, control system analysis, and transient condition analysis. The authors have developed the plant dynamics simulation code named VESPER, which is applicable to the design work of High Temperature Engineering Test Reactor, and have been improving the code corresponding to the design changes made in the subsequent design works. This paper describes the outline of VESPER code and shows its sample calculation results selected from the recent design work. (author)

  19. Dynamic Simulations of Advanced Fuel Cycles

    International Nuclear Information System (INIS)

    Piet, Steven J.; Dixon, Brent W.; Jacobson, Jacob J.; Matthern, Gretchen E.; Shropshire, David E.

    2011-01-01

    Years of performing dynamic simulations of advanced nuclear fuel cycle options provide insights into how they could work and how one might transition from the current once-through fuel cycle. This paper summarizes those insights from the context of the 2005 objectives and goals of the U.S. Advanced Fuel Cycle Initiative (AFCI). Our intent is not to compare options, assess options versus those objectives and goals, nor recommend changes to those objectives and goals. Rather, we organize what we have learned from dynamic simulations in the context of the AFCI objectives for waste management, proliferation resistance, uranium utilization, and economics. Thus, we do not merely describe 'lessons learned' from dynamic simulations but attempt to answer the 'so what' question by using this context. The analyses have been performed using the Verifiable Fuel Cycle Simulation of Nuclear Fuel Cycle Dynamics (VISION). We observe that the 2005 objectives and goals do not address many of the inherently dynamic discriminators among advanced fuel cycle options and transitions thereof.

  20. Simulation of bulk aerosol direct radiative effects and its climatic feedbacks in South Africa using RegCM4

    Science.gov (United States)

    Tesfaye, M.; Botai, J.; Sivakumar, V.; Mengistu Tsidu, G.; Rautenbach, C. J. deW.; Moja, Shadung J.

    2016-05-01

    In this study, 12 year runs of the Regional Climate Model (RegCM4) have been used to analyze the bulk aerosol radiative effects and its climatic feedbacks in South Africa. Due to the geographical locations where the aerosol potential source regions are situated and the regional dynamics, the South African aerosol spatial-distribution has a unique feature. Across the west and southwest areas, desert dust particles are dominant. However, sulfate and carbonaceous aerosols are primarily distributed over the east and northern regions of the country. Analysis of the Radiative Effects (RE) shows that in South Africa the bulk aerosols play a role in reducing the net radiation absorbed by the surface via enhancing the net radiative heating in the atmosphere. Hence, across all seasons, the bulk aerosol-radiation-climate interaction induced statistically significant positive feedback on the net atmospheric heating rate. Over the western and central parts of South Africa, the overall radiative feedbacks of bulk aerosol predominantly induces statistically significant Cloud Cover (CC) enhancements. Whereas, over the east and southeast coastal areas, it induces minimum reductions in CC. The CC enhancement and RE of aerosols jointly induce radiative cooling at the surface which in turn results in the reduction of Surface Temperature (ST: up to -1 K) and Surface Sensible Heat Flux (SSHF: up to -24 W/m2). The ST and SSHF decreases cause a weakening of the convectively driven turbulences and surface buoyancy fluxes which lead to the reduction of the boundary layer height, surface pressure enhancement and dynamical changes. Throughout the year, the maximum values of direct and semi-direct effects of bulk aerosol were found in areas of South Africa which are dominated by desert dust particles. This signals the need for a strategic regional plan on how to reduce the dust production and monitoring of the dust dispersion as well as it initiate the need of further research on different

  1. Towards four-flavour dynamical simulations

    Energy Technology Data Exchange (ETDEWEB)

    Herdoiza, Gregorio [DESY, Zeuthen (Germany). John von Neumann-Institut fuer Computing NIC; Univ. Autonoma de Madrid (Spain). Dept. de Fisica Teorica e Inst. de Fiscia Teorica

    2011-03-15

    The inclusion of physical effects from sea quarks has been one of the main advances in lattice QCD simulations over the last few years. We report on recent studies with four flavours of dynamical quarks and address some of the potential issues arising in this new setup. First results for physical observables in the light, strange and charm sectors are presented together with the status of dedicated simulations to perform the non-perturbative renormalisation in mass-independent schemes. (orig.)

  2. Survival and ice nucleation activity of bacteria as aerosols in a cloud simulation chamber

    Science.gov (United States)

    Amato, P.; Joly, M.; Schaupp, C.; Attard, E.; Möhler, O.; Morris, C. E.; Brunet, Y.; Delort, A.-M.

    2015-06-01

    The residence time of bacterial cells in the atmosphere is predictable by numerical models. However, estimations of their aerial dispersion as living entities are limited by a lack of information concerning survival rates and behavior in relation to atmospheric water. Here we investigate the viability and ice nucleation (IN) activity of typical atmospheric ice nucleation active bacteria (Pseudomonas syringae and P. fluorescens) when airborne in a cloud simulation chamber (AIDA, Karlsruhe, Germany). Cell suspensions were sprayed into the chamber and aerosol samples were collected by impingement at designated times over a total duration of up to 18 h, and at some occasions after dissipation of a cloud formed by depressurization. Aerosol concentration was monitored simultaneously by online instruments. The cultivability of airborne cells decreased exponentially over time with a half-life time of 250 ± 30 min (about 3.5 to 4.5 h). In contrast, IN activity remained unchanged for several hours after aerosolization, demonstrating that IN activity was maintained after cell death. Interestingly, the relative abundance of IN active cells still airborne in the chamber was strongly decreased after cloud formation and dissipation. This illustrates the preferential precipitation of IN active cells by wet processes. Our results indicate that from 106 cells aerosolized from a surface, one would survive the average duration of its atmospheric journey estimated at 3.4 days. Statistically, this corresponds to the emission of 1 cell that achieves dissemination every ~ 33 min m-2 of cultivated crops fields, a strong source of airborne bacteria. Based on the observed survival rates, depending on wind speed, the trajectory endpoint could be situated several hundreds to thousands of kilometers from the emission source. These results should improve the representation of the aerial dissemination of bacteria in numeric models.

  3. Role of atmospheric aerosol concentration on deep convective precipitation: Cloud-resolving model simulations

    Science.gov (United States)

    Tao, Wei-Kuo; Li, Xiaowen; Khain, Alexander; Matsui, Toshihisa; Lang, Stephen; Simpson, Joanne

    2007-12-01

    A two-dimensional cloud-resolving model with detailed spectral bin microphysics is used to examine the effect of aerosols on three different deep convective cloud systems that developed in different geographic locations: south Florida, Oklahoma, and the central Pacific. A pair of model simulations, one with an idealized low cloud condensation nuclei (CCN) (clean) and one with an idealized high CCN (dirty environment), is conducted for each case. In all three cases, rain reaches the ground earlier for the low-CCN case. Rain suppression is also evident in all three cases with high CCN. However, this suppression only occurs during the early stages of the simulations. During the mature stages of the simulations the effects of increasing aerosol concentration range from rain suppression in the Oklahoma case to almost no effect in the Florida case to rain enhancement in the Pacific case. The model results suggest that evaporative cooling in the lower troposphere is a key process in determining whether high CCN reduces or enhances precipitation. Stronger evaporative cooling can produce a stronger cold pool and thus stronger low-level convergence through interactions with the low-level wind shear. Consequently, precipitation processes can be more vigorous. For example, the evaporative cooling is more than two times stronger in the lower troposphere with high CCN for the Pacific case. Sensitivity tests also suggest that ice processes are crucial for suppressing precipitation in the Oklahoma case with high CCN. A comparison and review of other modeling studies are also presented.

  4. Impacts of aerosols on seasonal precipitation and snowpack in California based on convection-permitting WRF-Chem simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Longtao; Gu, Yu; Jiang, Jonathan; Su, Hui; Yu, Nanpeng; Zhao, Chun; Qian, Yun; Zhao, Bin; Liou, K. N.; Choi, Yong-Sang

    2018-04-23

    A version of the WRF-Chem model with fully coupled aerosol–meteorology–snowpack is employed to investigate the impacts of various aerosol sources on precipitation and snowpack in California. In particular, the impacts of locally emitted anthropogenic and dust aerosols, and aerosols transported from outside California are studied. We differentiate three pathways of aerosol effects: aerosol–radiation interaction (ARI), aerosol–snow interaction (ASI), and aerosol–cloud interaction (ACI). The convection-permitting model simulations show that precipitation, snow water equivalent (SWE), and surface air temperature averaged over the whole domain (34–42° N, 117–124° W, not including ocean points) are reduced when aerosols are included, therefore reducing large biases in these variables due to the absence of aerosol effects in the model. Aerosols affect California water resources through the warming of mountaintops and the reduction of precipitation; however, different aerosol sources play different roles in changing surface temperature, precipitation, and snowpack in California by means of various weights of the three pathways. ARI by all aerosols mainly cools the surface, leading to slightly increased SWE over the mountains. Locally emitted dust aerosols warm the surface of mountaintops through ASI, in which the reduced snow albedo associated with dusty snow leads to more surface absorption of solar radiation and reduced SWE. Transported aerosols and local anthropogenic aerosols play a dominant role in increasing nonprecipitating clouds but reducing precipitation through ACI, leading to reduced SWE and runoff on the Sierra Nevada, as well as the warming of mountaintops associated with decreased SWE and hence lower surface albedo. The average changes in surface temperature from October 2012 to June 2013 are about −0.19 and 0.22 K for the whole domain and over mountaintops, respectively. Overall, the averaged reduction during October to June is about

  5. Trend of surface solar radiation over Asia simulated by aerosol transport-climate model

    Science.gov (United States)

    Takemura, T.; Ohmura, A.

    2009-12-01

    . Continuous hindcast simulation during the last several decades is done to compare with surface radiation measurements. Cause of the global dimming and brightening is separated into the aerosol direct and indirect effects from the simulation. Acknowledgments. The simulation in this study was performed on the NIES supercomputer system (NEC SX-8R). This study is partly supported by the Global Environment Research Fund (RF-091) by the Ministry of the Environment of Japan, Grant-in-Aid for Young Scientist (21681001) by the Ministry of Education, Culture, Sports, Science, and Technology of Japan, and Mitsui & Co., Ltd. Environment Fund (R08-D035). References Ohmura, A. (2009), J. Geophys. Res., 114, doi:10.1029/2008JD011290. Takemura, T., et al. (2000), J. Geophys. Res., 105, 17853-17873. Takemura, T., et al. (2002), J. Climate, 15, 333-352. Takemura, T., et al. (2005), J. Geophys. Res., 110, doi:10.1029/2004JD005029. Takemura, T., et al. (2009), Atmos. Chem. Phys., 9, 3061-3073. Wild, M. (2009), J. Geophys. Res., 114, doi:10.1029/2008JD011470.

  6. Dust aerosol and optical properties over North Africa simulated with the ALADIN numerical prediction model from 2006 to 2010

    Science.gov (United States)

    Mokhtari, M.; Tulet, P.; Fischer, C.; Bouteloup, Y.; Bouyssel, F.; Brachemi, O.

    2015-02-01

    The seasonal cycle and optical properties of mineral dust aerosols in North Africa were simulated for the period from 2006 to 2010 using the numerical atmospheric model ALADIN coupled to the surface scheme SURFEX. The particularity of the simulations is that the major physical processes responsible for dust emission and transport, as well as radiative effects, are taken into account at short timescales and mesoscale resolution. The aim of these simulations is to quantify the dust emission and deposition, locate the major areas of dust emission and establish a climatology of aerosol optical properties in North Africa. The mean monthly Aerosol Optical Thickness (AOT) simulated by ALADIN is compared with the AOTs derived from the standard Dark Target (DT) and Deep Blue (DB) algorithms of the Aqua-MODIS (MODerate resolution Imaging Spectroradiometer) products over North Africa, and with a set of sun photometer measurements located at Banizoumbou, Cinzana, Soroa, Mbour and Capo Verde. The vertical distribution of dust aerosol represented by extinction profiles is also analysed using CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) observations. The annual dust emission simulated by ALADIN over North Africa is 878 Tg year-1. The Bodélé depression appears to be the main area of dust emission in North Africa, with an average estimate of about 21.6 Tg year-1. The simulated AOTs are in good agreement with satellite and sun photometer observations. The positions of the maxima of the modelled AOTs over North Africa match the observed positions, and the ALADIN simulations satisfactorily reproduce the various dust events over the 2006-2010 period. The AOT climatology proposed in this paper provides a solid database of optical properties and consolidates the existing climatology over this region derived from satellites, the AERONET network and Regional Climate Models. Moreover, the three-dimensional distribution of the simulated AOTs also provides information about the

  7. Landscape fires dominate terrestrial natural aerosol - climate feedbacks

    Science.gov (United States)

    Scott, C.; Arnold, S.; Monks, S. A.; Asmi, A.; Paasonen, P.; Spracklen, D. V.

    2017-12-01

    The terrestrial biosphere is an important source of natural aerosol including landscape fire emissions and secondary organic aerosol (SOA) formed from biogenic volatile organic compounds (BVOCs). Atmospheric aerosol alters the Earth's climate by absorbing and scattering radiation (direct radiative effect; DRE) and by perturbing the properties of clouds (aerosol indirect effect; AIE). Natural aerosol sources are strongly controlled by, and can influence, climate; giving rise to potential natural aerosol-climate feedbacks. Earth System Models (ESMs) include a description of some of these natural aerosol-climate feedbacks, predicting substantial changes in natural aerosol over the coming century with associated radiative perturbations. Despite this, the sensitivity of natural aerosols simulated by ESMs to changes in climate or emissions has not been robustly tested against observations. Here we combine long-term observations of aerosol number and a global aerosol microphysics model to assess terrestrial natural aerosol-climate feedbacks. We find a strong positive relationship between the summertime anomaly in observed concentration of particles greater than 100 nm diameter and the anomaly in local air temperature. This relationship is reproduced by the model and driven by variability in dynamics and meteorology, as well as natural sources of aerosol. We use an offline radiative transfer model to determine radiative effects due to changes in two natural aerosol sources: landscape fire and biogenic SOA. We find that interannual variability in the simulated global natural aerosol radiative effect (RE) is negatively related to the global temperature anomaly. The magnitude of global aerosol-climate feedback (sum of DRE and AIE) is estimated to be -0.15 Wm-2 K-1 for landscape fire aerosol and -0.06 Wm-2 K-1 for biogenic SOA. These feedbacks are comparable in magnitude, but opposite in sign to the snow albedo feedback, highlighting the need for natural aerosol feedbacks to

  8. Fluid dynamics theory, computation, and numerical simulation

    CERN Document Server

    Pozrikidis, C

    2001-01-01

    Fluid Dynamics Theory, Computation, and Numerical Simulation is the only available book that extends the classical field of fluid dynamics into the realm of scientific computing in a way that is both comprehensive and accessible to the beginner The theory of fluid dynamics, and the implementation of solution procedures into numerical algorithms, are discussed hand-in-hand and with reference to computer programming This book is an accessible introduction to theoretical and computational fluid dynamics (CFD), written from a modern perspective that unifies theory and numerical practice There are several additions and subject expansions in the Second Edition of Fluid Dynamics, including new Matlab and FORTRAN codes Two distinguishing features of the discourse are solution procedures and algorithms are developed immediately after problem formulations are presented, and numerical methods are introduced on a need-to-know basis and in increasing order of difficulty Matlab codes are presented and discussed for a broad...

  9. Fluid Dynamics Theory, Computation, and Numerical Simulation

    CERN Document Server

    Pozrikidis, Constantine

    2009-01-01

    Fluid Dynamics: Theory, Computation, and Numerical Simulation is the only available book that extends the classical field of fluid dynamics into the realm of scientific computing in a way that is both comprehensive and accessible to the beginner. The theory of fluid dynamics, and the implementation of solution procedures into numerical algorithms, are discussed hand-in-hand and with reference to computer programming. This book is an accessible introduction to theoretical and computational fluid dynamics (CFD), written from a modern perspective that unifies theory and numerical practice. There are several additions and subject expansions in the Second Edition of Fluid Dynamics, including new Matlab and FORTRAN codes. Two distinguishing features of the discourse are: solution procedures and algorithms are developed immediately after problem formulations are presented, and numerical methods are introduced on a need-to-know basis and in increasing order of difficulty. Matlab codes are presented and discussed for ...

  10. Monte carlo simulation for soot dynamics

    KAUST Repository

    Zhou, Kun

    2012-01-01

    A new Monte Carlo method termed Comb-like frame Monte Carlo is developed to simulate the soot dynamics. Detailed stochastic error analysis is provided. Comb-like frame Monte Carlo is coupled with the gas phase solver Chemkin II to simulate soot formation in a 1-D premixed burner stabilized flame. The simulated soot number density, volume fraction, and particle size distribution all agree well with the measurement available in literature. The origin of the bimodal distribution of particle size distribution is revealed with quantitative proof.

  11. Dynamic modeling and simulation of wind turbines

    International Nuclear Information System (INIS)

    Ghafari Seadat, M.H.; Kheradmand Keysami, M.; Lari, H.R.

    2002-01-01

    Using wind energy for generating electricity in wind turbines is a good way for using renewable energies. It can also help to protect the environment. The main objective of this paper is dynamic modeling by energy method and simulation of a wind turbine aided by computer. In this paper, the equations of motion are extracted for simulating the system of wind turbine and then the behavior of the system become obvious by solving the equations. The turbine is considered with three blade rotor in wind direction, induced generator that is connected to the network and constant revolution for simulation of wind turbine. Every part of the wind turbine should be simulated for simulation of wind turbine. The main parts are blades, gearbox, shafts and generator

  12. Object Oriented Modelling and Dynamical Simulation

    DEFF Research Database (Denmark)

    Wagner, Falko Jens; Poulsen, Mikael Zebbelin

    1998-01-01

    This report with appendix describes the work done in master project at DTU.The goal of the project was to develop a concept for simulation of dynamical systems based on object oriented methods.The result was a library of C++-classes, for use when both building componentbased models and when...

  13. Molecular dynamics simulations and quantum chemical calculations ...

    African Journals Online (AJOL)

    Molecular dynamic simulation results indicate that the imidazoline derivative molecules uses the imidazoline ring to effectively adsorb on the surface of iron, with the alkyl hydrophobic tail forming an n shape (canopy like covering) at geometry optimization and at 353 K. The n shape canopy like covering to a large extent may ...

  14. Simulation of windblown dust transport from a mine tailings impoundment using a computational fluid dynamics model

    Science.gov (United States)

    Stovern, Michael; Felix, Omar; Csavina, Janae; Rine, Kyle P.; Russell, MacKenzie R.; Jones, Robert M.; King, Matt; Betterton, Eric A.; Sáez, A. Eduardo

    2014-01-01

    Mining operations are potential sources of airborne particulate metal and metalloid contaminants through both direct smelter emissions and wind erosion of mine tailings. The warmer, drier conditions predicted for the Southwestern US by climate models may make contaminated atmospheric dust and aerosols increasingly important, due to potential deleterious effects on human health and ecology. Dust emissions and dispersion of dust and aerosol from the Iron King Mine tailings in Dewey-Humboldt, Arizona, a Superfund site, are currently being investigated through in situ field measurements and computational fluid dynamics modeling. These tailings are heavily contaminated with lead and arsenic. Using a computational fluid dynamics model, we model dust transport from the mine tailings to the surrounding region. The model includes gaseous plume dispersion to simulate the transport of the fine aerosols, while individual particle transport is used to track the trajectories of larger particles and to monitor their deposition locations. In order to improve the accuracy of the dust transport simulations, both regional topographical features and local weather patterns have been incorporated into the model simulations. Results show that local topography and wind velocity profiles are the major factors that control deposition. PMID:25621085

  15. Simulation of windblown dust transport from a mine tailings impoundment using a computational fluid dynamics model.

    Science.gov (United States)

    Stovern, Michael; Felix, Omar; Csavina, Janae; Rine, Kyle P; Russell, MacKenzie R; Jones, Robert M; King, Matt; Betterton, Eric A; Sáez, A Eduardo

    2014-09-01

    Mining operations are potential sources of airborne particulate metal and metalloid contaminants through both direct smelter emissions and wind erosion of mine tailings. The warmer, drier conditions predicted for the Southwestern US by climate models may make contaminated atmospheric dust and aerosols increasingly important, due to potential deleterious effects on human health and ecology. Dust emissions and dispersion of dust and aerosol from the Iron King Mine tailings in Dewey-Humboldt, Arizona, a Superfund site, are currently being investigated through in situ field measurements and computational fluid dynamics modeling. These tailings are heavily contaminated with lead and arsenic. Using a computational fluid dynamics model, we model dust transport from the mine tailings to the surrounding region. The model includes gaseous plume dispersion to simulate the transport of the fine aerosols, while individual particle transport is used to track the trajectories of larger particles and to monitor their deposition locations. In order to improve the accuracy of the dust transport simulations, both regional topographical features and local weather patterns have been incorporated into the model simulations. Results show that local topography and wind velocity profiles are the major factors that control deposition.

  16. Generator dynamics in aeroelastic analysis and simulations

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, T.J.; Hansen, M.H.; Iov, F.

    2003-05-01

    This report contains a description of a dynamic model for a doubly-fed induction generator implemented in the aeroelastic code HAWC. The model has physical input parameters (resistance, reactance etc.) and input variables (stator and rotor voltage and rotor speed). The model can be used to simulate the generator torque as well as the rotor and stator currents, active and reactive power. A perturbation method has been used to reduce the original generator model equations to a set of equations which can be solved with the same time steps as a typical aeroelastic code. The method is used to separate the fast transients of the model from the slow variations and deduce a reduced order expression for the slow part. Dynamic effects of the first order terms in the model as well as the influence on drive train eigenfrequencies and damping has been investigated. Load response during time simulation of wind turbine response have been compared to simulations with a linear static generator model originally implemented i HAWC. A 2 MW turbine has been modelled in the aeroelastic code HAWC. When using the new dynamic generator model there is an interesting coupling between the generator dynamics and a global turbine vibration mode at 4.5 Hz, which only occurs when a dynamic formulation of the generator equations is applied. This frequency can especially be seen in the electrical power of the generator and the rotational speed of the generator, but also as torque variations in the drive train. (au)

  17. Dynamic aspects of dislocation motion: atomistic simulations

    International Nuclear Information System (INIS)

    Bitzek, Erik; Gumbsch, Peter

    2005-01-01

    Atomistic simulations of accelerating edge and screw dislocations were carried out to study the dynamics of dislocations in a face centered cubic metal. Using two different embedded atom potentials for nickel and a simple slab geometry, the Peierls stress, the effective mass, the line tension and the drag coefficient were determined. A dislocation intersecting an array of voids is used to study dynamic effects in dislocation-obstacle interactions. A pronounced effect caused by inertial overshooting is found. A dynamic line tension model is developed which reproduces the simulation results. The model can be used to easily estimate the magnitude of inertial effects in the interaction of dislocations with localized obstacles for different obstacle strengths, -spacings and temperatures

  18. Kinetics from Replica Exchange Molecular Dynamics Simulations.

    Science.gov (United States)

    Stelzl, Lukas S; Hummer, Gerhard

    2017-08-08

    Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

  19. Simulating Aerosol Size Distribution and Mass Concentration with Simultaneous Nucleation, Condensation/Coagulation, and Deposition with the GRAPES-CUACE

    Science.gov (United States)

    Zhou, Chunhong; Shen, Xiaojing; Liu, Zirui; Zhang, Yangmei; Xin, Jinyuan

    2018-04-01

    A coupled aerosol-cloud model is essential for investigating the formation of haze and fog and the interaction of aerosols with clouds and precipitation. One of the key tasks of such a model is to produce correct mass and number size distributions of aerosols. In this paper, a parameterization scheme for aerosol size distribution in initial emission, which took into account the measured mass and number size distributions of aerosols, was developed in the GRAPES-CUACE [Global/Regional Assimilation and PrEdiction System-China Meteorological Administration (CMA) Unified Atmospheric Chemistry Environment model]—an online chemical weather forecast system that contains microphysical processes and emission, transport, and chemical conversion of sectional multi-component aerosols. In addition, the competitive mechanism between nucleation and condensation for secondary aerosol formation was improved, and the dry deposition was also modified to be in consistent with the real depositing length. Based on the above improvements, the GRAPES-CUACE simulations were verified against observational data during 1-31 January 2013, when a series of heavy regional haze-fog events occurred in eastern China. The results show that the aerosol number size distribution from the improved experiment was much closer to the observation, whereas in the old experiment the number concentration was higher in the nucleation mode and lower in the accumulation mode. Meanwhile, the errors in aerosol number size distribution as diagnosed by its sectional mass size distribution were also reduced. Moreover, simulations of organic carbon, sulfate, and other aerosol components were improved and the overestimation as well as underestimation of PM2.5 concentration in eastern China was significantly reduced, leading to increased correlation coefficient between simulated and observed PM2.5 by more than 70%. In the remote areas where bad simulation results were produced previously, the correlation coefficient

  20. Probing Cellular Dynamics with Mesoscopic Simulations

    DEFF Research Database (Denmark)

    Shillcock, Julian C.

    2010-01-01

    Cellular processes span a huge range of length and time scales from the molecular to the near-macroscopic. Understanding how effects on one scale influence, and are themselves influenced by, those on lower and higher scales is a critical issue for the construction of models in Systems Biology....... Advances in computing hardware and software now allow explicit simulation of some aspects of cellular dynamics close to the molecular scale. Vesicle fusion is one example of such a process. Experiments, however, typically probe cellular behavior from the molecular scale up to microns. Standard particle...... soon be coupled to Mass Action models allowing the parameters in such models to be continuously tuned according to the finer resolution simulation. This will help realize the goal of a computational cellular simulation that is able to capture the dynamics of membrane-associated processes...

  1. Experimental determination of the dynamic shape factor of primary sodium peroxide aerosols

    International Nuclear Information System (INIS)

    Barbe, M.

    1985-09-01

    A hypothetical accident in a fast breeeder reactor could cause aerosols to be generated in a sodium fire. The computer codes relative to the modeling of such accidents make it necessary to use various input parameters among which the dynamic shape factor kappa of the aerosols produced. This study concerns the shape factor of sodium peroxide; the discrepancies between the values of this parameter given in the literature justifies the usefulness of our work. We have tried to use the simplest method. The dynamic shape factor is proportional to the ratio of the equivalent volume diameter to the aerodynamic diameter for a given particle. Therefore, these two quantities must be determined. The particles are classified by means of a centrifuge as a function of their aerodynamic diameter; the equivalent volume diameter of the particles thus selected can then be determined by assessing the mass (neutron activation) and the number (electron microscope) on the same sample of particles. Our results show that the dynamic shape factor of sodium peroxide submicronic particles generated by a fire is nearly 1 and the values of this parameter increase with the particles size [fr

  2. Simulation of experiment on aerosol behaviour at severe accident conditions in the LACE experimental facility with the ASTEC CPA code

    International Nuclear Information System (INIS)

    Kljenak, I.; Mavko, B.

    2007-01-01

    The experiment LACE LA4 on thermal-hydraulics and aerosol behavior in a nuclear power plant containment, which was performed in the LACE experimental facility, was simulated with the ASTEC CPA module of the severe accident computer code ASTEC V1.2. The specific purpose of the work was to assess the capability of the module (code) to simulate thermal-hydraulic conditions and aerosol behavior in the containment of a light-water-reactor nuclear power plant at severe accident conditions. The test was simulated with boundary conditions, described in the experiment report. Results of thermal-hydraulic conditions in the test vessel, as well as dry aerosol concentrations in the test vessel atmosphere, are compared to experimental results and analyzed. (author)

  3. GROSS- GAMMA RAY OBSERVATORY ATTITUDE DYNAMICS SIMULATOR

    Science.gov (United States)

    Garrick, J.

    1994-01-01

    The Gamma Ray Observatory (GRO) spacecraft will constitute a major advance in gamma ray astronomy by offering the first opportunity for comprehensive observations in the range of 0.1 to 30,000 megaelectronvolts (MeV). The Gamma Ray Observatory Attitude Dynamics Simulator, GROSS, is designed to simulate this mission. The GRO Dynamics Simulator consists of three separate programs: the Standalone Profile Program; the Simulator Program, which contains the Simulation Control Input/Output (SCIO) Subsystem, the Truth Model (TM) Subsystem, and the Onboard Computer (OBC) Subsystem; and the Postprocessor Program. The Standalone Profile Program models the environment of the spacecraft and generates a profile data set for use by the simulator. This data set contains items such as individual external torques; GRO spacecraft, Tracking and Data Relay Satellite (TDRS), and solar and lunar ephemerides; and star data. The Standalone Profile Program is run before a simulation. The SCIO subsystem is the executive driver for the simulator. It accepts user input, initializes parameters, controls simulation, and generates output data files and simulation status display. The TM subsystem models the spacecraft dynamics, sensors, and actuators. It accepts ephemerides, star data, and environmental torques from the Standalone Profile Program. With these and actuator commands from the OBC subsystem, the TM subsystem propagates the current state of the spacecraft and generates sensor data for use by the OBC and SCIO subsystems. The OBC subsystem uses sensor data from the TM subsystem, a Kalman filter (for attitude determination), and control laws to compute actuator commands to the TM subsystem. The OBC subsystem also provides output data to the SCIO subsystem for output to the analysts. The Postprocessor Program is run after simulation is completed. It generates printer and CRT plots and tabular reports of the simulated data at the direction of the user. GROSS is written in FORTRAN 77 and

  4. Engineering dynamics from the Lagrangian to simulation

    CERN Document Server

    Gans, Roger F

    2013-01-01

    This engineering dynamics textbook is aimed at beginning graduate students in mechanical engineering and other related engineering disciplines who need training in dynamics as applied to engineering mechanisms. It introduces the formal mathematical development of Lagrangian mechanics (and its corollaries), while solving numerous engineering applications. The author’s goal is to instill an understanding of the basic physics required for engineering dynamics, while providing a recipe (algorithm) for the simulation of engineering mechanisms such as robots. The book is reasonably self-contained so that the practicing engineer interested in this area can also make use of it. This book is made accessible to the widest possible audience by numerous, solved examples and diagrams that apply the principles to real engineering applications. • Provides an applied textbook for intermediate/advanced engineering dynamics courses; • Discusses Lagrangian mechanics in the context of numerous engineering applications...

  5. Detection of aerosol pollution sources during sandstorms in Northwestern China using remote sensed and model simulated data

    Science.gov (United States)

    Filonchyk, Mikalai; Yan, Haowen; Yang, Shuwen; Lu, Xiaomin

    2018-02-01

    The present paper has used a comprehensive approach to study atmosphere pollution sources including the study of vertical distribution characteristics, the epicenters of occurrence and transport of atmospheric aerosol in North-West China under intensive dust storm registered in all cities of the region in April 2014. To achieve this goal, the remote sensing data using Moderate Resolution Imaging Spectroradiometer satellite (MODIS) as well as model-simulated data, were used, which facilitate tracking the sources, routes, and spatial extent of dust storms. The results of the study have shown strong territory pollution with aerosol during sandstorm. According to ground-based air quality monitoring stations data, concentrations of PM10 and PM2.5 exceeded 400 μg/m3 and 150 μg/m3, respectively, the ratio PM2.5/PM10 being within the range of 0.123-0.661. According to MODIS/Terra Collection 6 Level-2 aerosol products data and the Deep Blue algorithm data, the aerosol optical depth (AOD) at 550 nm in the pollution epicenter was within 0.75-1. The vertical distribution of aerosols indicates that the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) 532 nm total attenuates backscatter coefficient ranges from 0.01 to 0.0001 km-1 × sr-1 with the distribution of the main types of aerosols in the troposphere of the region within 0-12.5 km, where the most severe aerosol contamination is observed in the lower troposphere (at 3-6 km). According to satellite sounding and model-simulated data, the sources of pollution are the deserted regions of Northern and Northwestern China.

  6. Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Cedrix J. Dongmo Foumthuim

    2018-01-01

    Full Text Available Molecular dynamics simulations are used in this work to probe the structural stability and the dynamics of engineered mutants of transthyretin (TTR, i.e., the double mutant F87M/L110M (MT-TTR and the triple mutant F87M/L110M/S117E (3M-TTR, in relation to wild-type. Free energy analysis from end-point simulations and statistical effective energy functions are used to analyze trajectories, revealing that mutations do not have major impact on protein structure but rather on protein association, shifting the equilibria towards dissociated species. The result is confirmed by the analysis of 3M-TTR which shows dissociation within the first 10 ns of the simulation, indicating that contacts are lost at the dimer-dimer interface, whereas dimers (formed by monomers which pair to form two extended β-sheets appear fairly stable. Overall the simulations provide a detailed view of the dynamics and thermodynamics of wild-type and mutant transthyretins and a rationale of the observed effects.

  7. Separating Real and Apparent Effects of Cloud, Humidity, and Dynamics on Aerosol Optical Thickness near Cloud Edges

    Science.gov (United States)

    Jeong, Myeong-Jae; Li, Zhanqing

    2010-01-01

    Aerosol optical thickness (AOT) is one of aerosol parameters that can be measured on a routine basis with reasonable accuracy from Sun-photometric observations at the surface. However, AOT-derived near clouds is fraught with various real effects and artifacts, posing a big challenge for studying aerosol and cloud interactions. Recently, several studies have reported correlations between AOT and cloud cover, pointing to potential cloud contamination and the aerosol humidification effect; however, not many quantitative assessments have been made. In this study, various potential causes of apparent correlations are investigated in order to separate the real effects from the artifacts, using well-maintained observations from the Aerosol Robotic Network, Total Sky Imager, airborne nephelometer, etc., over the Southern Great Plains site operated by the U.S. Department of Energy's Atmospheric Radiation Measurement Program. It was found that aerosol humidification effects can explain about one fourth of the correlation between the cloud cover and AOT. New particle genesis, cloud-processed particles, atmospheric dynamics, and aerosol indirect effects are likely to be contributing to as much as the remaining three fourth of the relationship between cloud cover and AOT.

  8. Simulation of mineral dust aerosol with Piecewise Log-normal Approximation (PLA in CanAM4-PAM

    Directory of Open Access Journals (Sweden)

    Y. Peng

    2012-08-01

    Full Text Available A new size-resolved dust scheme based on the numerical method of piecewise log-normal approximation (PLA was developed and implemented in the fourth generation of the Canadian Atmospheric Global Climate Model with the PLA Aerosol Model (CanAM4-PAM. The total simulated annual global dust emission is 2500 Tg yr−1, and the dust mass load is 19.3 Tg for year 2000. Both are consistent with estimates from other models. Results from simulations are compared with multiple surface measurements near and away from dust source regions, validating the generation, transport and deposition of dust in the model. Most discrepancies between model results and surface measurements are due to unresolved aerosol processes. Biases in long-range transport are also contributing. Radiative properties of dust aerosol are derived from approximated parameters in two size modes using Mie theory. The simulated aerosol optical depth (AOD is compared with satellite and surface remote sensing measurements and shows general agreement in terms of the dust distribution around sources. The model yields a dust AOD of 0.042 and dust aerosol direct radiative forcing (ADRF of −1.24 W m−2 respectively, which show good consistency with model estimates from other studies.

  9. Investigations into the dynamics of aerosols in enclosures as used for air pollution studies

    NARCIS (Netherlands)

    Vate, van de J.F.

    1980-01-01

    This thesis treats aerosol behaviour under various conditions in enclosed spaces. Knowledge of this behaviour is of importance for the use of aerosol-filled enclosures as a supply of aerosol, as a means for aerosol characterization and for so-called smog chambers for air pollution research (mainly

  10. Dynamic Simulator for Nuclear Power Plants (DSNP)

    International Nuclear Information System (INIS)

    Saphier, D.

    1976-01-01

    A new simulation language DSNP (Dynamic Simulator for Nuclear Power Plants) is being developed. It is a simple block oriented simulation language with an extensive library of component and auxiliary modules. Each module is a self-contained unit of a part of a physical component to be found in nuclear power plants. Each module will be available in four levels of sophistication, the fourth being a user supplied model. A module can be included in the simulation by a single statement. The precompiler translates DSNP statements into FORTRAN statements, takes care of the module parameters and the intermodular communication blocks, prepares proper data files and I/0 statements and searches the various libraries for the appropriate component modules. The documentation is computerized and all the necessary information for a particular module can be retrieved by a special document generator. The DSNP will be a flexible tool which will allow dynamic simulations to be performed on a large variety of nuclear power plants or specific components of these plants

  11. Dynamic bounds coupled with Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Rajabalinejad, M., E-mail: M.Rajabalinejad@tudelft.n [Faculty of Civil Engineering, Delft University of Technology, Delft (Netherlands); Meester, L.E. [Delft Institute of Applied Mathematics, Delft University of Technology, Delft (Netherlands); Gelder, P.H.A.J.M. van; Vrijling, J.K. [Faculty of Civil Engineering, Delft University of Technology, Delft (Netherlands)

    2011-02-15

    For the reliability analysis of engineering structures a variety of methods is known, of which Monte Carlo (MC) simulation is widely considered to be among the most robust and most generally applicable. To reduce simulation cost of the MC method, variance reduction methods are applied. This paper describes a method to reduce the simulation cost even further, while retaining the accuracy of Monte Carlo, by taking into account widely present monotonicity. For models exhibiting monotonic (decreasing or increasing) behavior, dynamic bounds (DB) are defined, which in a coupled Monte Carlo simulation are updated dynamically, resulting in a failure probability estimate, as well as a strict (non-probabilistic) upper and lower bounds. Accurate results are obtained at a much lower cost than an equivalent ordinary Monte Carlo simulation. In a two-dimensional and a four-dimensional numerical example, the cost reduction factors are 130 and 9, respectively, where the relative error is smaller than 5%. At higher accuracy levels, this factor increases, though this effect is expected to be smaller with increasing dimension. To show the application of DB method to real world problems, it is applied to a complex finite element model of a flood wall in New Orleans.

  12. Development of the aerosol generation system for simulating the dry deposition behavior of radioaerosol emitted by the accident of FDNPP

    Science.gov (United States)

    Zhang, Z.

    2015-12-01

    A large amount of radioactivity was discharged by the accident of FDNPP. The long half-life radionuclide, 137Cs was transported through the atmosphere mainly as the aerosol form and deposited to the forests in Fukushima prefecture. After the dry deposition of the 137Cs, the foliar uptake process would occur. To evaluate environmental transfer of radionuclides, the dry deposition and following foliar uptake is very important. There are some pioneering studies for radionuclide foliar uptake with attaching the solution containing stable target element on the leaf, however, cesium oxide aerosols were used for these deposition study [1]. In the FDNPP case, 137Cs was transported in sulfate aerosol form [2], so the oxide aerosol behaviors could not represent the actual deposition behavior in this accident. For evaluation of whole behavior of 137Cs in vegetation system, fundamental data for deposition and uptake process of sulfate aerosol was desired. In this study, we developed aerosol generation system for simulating the dry deposition and the foliar uptake behaviors of aerosol in the different chemical constitutions. In this system, the method of aerosol generation based on the spray drying. Solution contained 137Cs was send to a nozzle by a syringe pump and spraying with a high speed air flow. The sprayed mist was generated in a chamber in the relatively high temperature. The solution in the mist was dried quickly, and micro size solid aerosols consisting 137Cs were generated. The aerosols were suctioned by an ejector and transported inside a tube by the dry air flow, then were directly blown onto the leaves. The experimental condition, such as the size of chamber, chamber temperature, solution flow rate, air flow rate and so on, were optimized. In the deposition experiment, the aerosols on leaves were observed by a SEM/EDX system and the deposition amount was evaluated by measuring the stable Cs remaining on leaf. In the presentation, we will discuss the detail

  13. Parallelization of quantum molecular dynamics simulation code

    International Nuclear Information System (INIS)

    Kato, Kaori; Kunugi, Tomoaki; Shibahara, Masahiko; Kotake, Susumu

    1998-02-01

    A quantum molecular dynamics simulation code has been developed for the analysis of the thermalization of photon energies in the molecule or materials in Kansai Research Establishment. The simulation code is parallelized for both Scalar massively parallel computer (Intel Paragon XP/S75) and Vector parallel computer (Fujitsu VPP300/12). Scalable speed-up has been obtained with a distribution to processor units by division of particle group in both parallel computers. As a result of distribution to processor units not only by particle group but also by the particles calculation that is constructed with fine calculations, highly parallelization performance is achieved in Intel Paragon XP/S75. (author)

  14. Lipid Configurations from Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Pezeshkian, Weria; Khandelia, Himanshu; Marsh, Derek

    2018-01-01

    of dihedral angles in palmitoyl-oleoyl phosphatidylcholine from molecular dynamics simulations of hydrated fluid bilayer membranes. We compare results from the widely used lipid force field of Berger et al. with those from the most recent C36 release of the CHARMM force field for lipids. Only the CHARMM force......The extent to which current force fields faithfully reproduce conformational properties of lipids in bilayer membranes, and whether these reflect the structural principles established for phospholipids in bilayer crystals, are central to biomembrane simulations. We determine the distribution...

  15. Description of the grout system dynamic simulation

    International Nuclear Information System (INIS)

    Zimmerman, B.D.

    1993-07-01

    The grout system dynamic computer simulation was created to allow investigation of the ability of the grouting system to meet established milestones, for various assumed system configurations and parameters. The simulation simulates the movement of tank waste through the system versus time, from initial storage tanks, through feed tanks and the grout plant, then finally to a grout vault. The simulation properly accounts for the following (1) time required to perform various actions or processes, (2) delays involved in gaining regulatory approval, (3) random system component failures, (4) limitations on equipment capacities, (5) available parallel components, and (6) different possible strategies for vault filling. The user is allowed to set a variety of system parameters for each simulation run. Currently, the output of a run primarily consists of a plot of projected grouting campaigns completed versus time, for comparison with milestones. Other outputs involving any model component can also be quickly created or deleted as desired. In particular, sensitivity runs where the effect of varying a model parameter (flow rates, delay times, number of feed tanks available, etc.) on the ability of the system to meet milestones can be made easily. The grout system simulation was implemented using the ITHINK* simulation language for Macintosh** computers

  16. Effects of model resolution and parameterizations on the simulations of clouds, precipitation, and their interactions with aerosols

    Science.gov (United States)

    Lee, Seoung Soo; Li, Zhanqing; Zhang, Yuwei; Yoo, Hyelim; Kim, Seungbum; Kim, Byung-Gon; Choi, Yong-Sang; Mok, Jungbin; Um, Junshik; Ock Choi, Kyoung; Dong, Danhong

    2018-01-01

    This study investigates the roles played by model resolution and microphysics parameterizations in the well-known uncertainties or errors in simulations of clouds, precipitation, and their interactions with aerosols by the numerical weather prediction (NWP) models. For this investigation, we used cloud-system-resolving model (CSRM) simulations as benchmark simulations that adopt high-resolution and full-fledged microphysical processes. These simulations were evaluated against observations, and this evaluation demonstrated that the CSRM simulations can function as benchmark simulations. Comparisons between the CSRM simulations and the simulations at the coarse resolutions that are generally adopted by current NWP models indicate that the use of coarse resolutions as in the NWP models can lower not only updrafts and other cloud variables (e.g., cloud mass, condensation, deposition, and evaporation) but also their sensitivity to increasing aerosol concentration. The parameterization of the saturation process plays an important role in the sensitivity of cloud variables to aerosol concentrations. while the parameterization of the sedimentation process has a substantial impact on how cloud variables are distributed vertically. The variation in cloud variables with resolution is much greater than what happens with varying microphysics parameterizations, which suggests that the uncertainties in the NWP simulations are associated with resolution much more than microphysics parameterizations.

  17. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, Budapest 112, P. O. Box 32, H-1518 (Hungary)

    2014-05-28

    We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of

  18. Dislocation dynamics simulations in a cylinder

    International Nuclear Information System (INIS)

    Weinberger, Christopher R; Aubry, Sylvie; Cai, Wei; Lee, Seok-Woo

    2009-01-01

    In this work we describe how to perform dislocation dynamics simulations in a cylindrical geometry. An algorithm for computing the image stress is given in detail including methods for handling the singularity. Additional remesh rules address the problems of the cylindrical geometry and the required self consistency with mobility laws. Numerical studies benchmark the accuracy of the algorithms and the importance of handling the singularity correctly.

  19. Simulation of aerosol optical properties over a tropical urban site in India using a global model and its comparison with ground measurements

    Directory of Open Access Journals (Sweden)

    D. Goto

    2011-05-01

    Full Text Available Aerosols have great impacts on atmospheric environment, human health, and earth's climate. Therefore, information on their spatial and temporal distribution is of paramount importance. Despite numerous studies have examined the variation and trends of BC and AOD over India, only very few have focused on their spatial distribution or even correlating the observations with model simulations. In the present study, a three-dimensional aerosol transport-radiation model coupled with a general circulation model. SPRINTARS, simulated atmospheric aerosol distributions including BC and aerosol optical properties, i.e., aerosol optical thickness (AOT, Ångström Exponent (AE, and single scattering albedo (SSA. The simulated results are compared with both BC measurements by aethalometer and aerosol optical properties measured by ground-based skyradiometer and by satellite sensor, MODIS/Terra over Hyderabad, which is a tropical urban area of India, for the year 2008. The simulated AOT and AE in Hyderabad are found to be comparable to ground-based measured ones. The simulated SSA tends to be higher than the ground-based measurements. Both these comparisons of aerosol optical properties between the simulations with different emission inventories and the measurements indicate that, firstly the model uncertainties derived from aerosol emission inventory cannot explain the gaps between the simulations and the measurements and secondly the vertical transport of BC and the treatment of BC-containing particles can be the main issue in the global model to solve the gap.

  20. A molecular dynamics simulation code ISIS

    International Nuclear Information System (INIS)

    Kambayashi, Shaw

    1992-06-01

    Computer simulation based on the molecular dynamics (MD) method has become an important tool complementary to experiments and theoretical calculations in a wide range of scientific fields such as physics, chemistry, biology, and so on. In the MD method, the Newtonian equations-of-motion of classical particles are integrated numerically to reproduce a phase-space trajectory of the system. In the 1980's, several new techniques have been developed for simulation at constant-temperature and/or constant-pressure in convenient to compare result of computer simulation with experimental results. We first summarize the MD method for both microcanonical and canonical simulations. Then, we present and overview of a newly developed ISIS (Isokinetic Simulation of Soft-spheres) code and its performance on various computers including vector processors. The ISIS code has a capability to make a MD simulation under constant-temperature condition by using the isokinetic constraint method. The equations-of-motion is integrated by a very accurate fifth-order finite differential algorithm. The bookkeeping method is also utilized to reduce the computational time. Furthermore, the ISIS code is well adopted for vector processing: Speedup ratio ranged from 16 to 24 times is obtained on a VP2600/10 vector processor. (author)

  1. A molecular dynamics simulation study of chloroform

    Science.gov (United States)

    Tironi, Ilario G.; van Gunsteren, Wilfred F.

    Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

  2. Simulating coronal condensation dynamics in 3D

    Science.gov (United States)

    Moschou, S. P.; Keppens, R.; Xia, C.; Fang, X.

    2015-12-01

    We present numerical simulations in 3D settings where coronal rain phenomena take place in a magnetic configuration of a quadrupolar arcade system. Our simulation is a magnetohydrodynamic simulation including anisotropic thermal conduction, optically thin radiative losses, and parametrised heating as main thermodynamical features to construct a realistic arcade configuration from chromospheric to coronal heights. The plasma evaporation from chromospheric and transition region heights eventually causes localised runaway condensation events and we witness the formation of plasma blobs due to thermal instability, that evolve dynamically in the heated arcade part and move gradually downwards due to interchange type dynamics. Unlike earlier 2.5D simulations, in this case there is no large scale prominence formation observed, but a continuous coronal rain develops which shows clear indications of Rayleigh-Taylor or interchange instability, that causes the denser plasma located above the transition region to fall down, as the system moves towards a more stable state. Linear stability analysis is used in the non-linear regime for gaining insight and giving a prediction of the system's evolution. After the plasma blobs descend through interchange, they follow the magnetic field topology more closely in the lower coronal regions, where they are guided by the magnetic dips.

  3. Dynamic simulator for PEFC propulsion plant

    Energy Technology Data Exchange (ETDEWEB)

    Hiraide, Masataka; Kaneda, Eiichi; Sato, Takao [Mitsui Engineering & Shipbuilding Co., Ltd., Tokyo (Japan)] [and others

    1996-12-31

    This report covers part of a joint study on a PEFC propulsion system for surface ships, summarized in a presentation to this Seminar, entitled {open_quote}Study on a Polymer Electrolyte Fuel Cell (PEFC) Propulsion System for Surface Ships{close_quotes}, and which envisages application to a 1,500 DWT cargo vessel. The work presented here focuses on a simulation study on PEFC propulsion plant performance, and particularly on the system response to changes in load. Using a dynamic simulator composed of system components including fuel cell, various simulations were executed, to examine the performance of the system as a whole and of the individual system components under quick and large load changes such as occasioned by maneuvering operations and by racing when the propeller emerges above water in heavy sea.

  4. Eulerian-Lagranigan simulation of aerosol evolution in turbulent mixing layer

    KAUST Repository

    Zhou, Kun; Jiang, Xiao; Sun, Ke; He, Zhu

    2016-01-01

    The formation and evolution of aerosol in turbulent flows are ubiquitous in both industrial processes and nature. The intricate interaction of turbulent mixing and aerosol evolution in a canonical turbulent mixing layer was investigated by a direct

  5. A numerical simulation study on the impact of smoke aerosols from Russian forest fires on the air pollution over Asia

    Science.gov (United States)

    Zhu, Qingzhe; Liu, Yuzhi; Jia, Rui; Hua, Shan; Shao, Tianbin; Wang, Bing

    2018-06-01

    Serious forest fires were observed over Siberia, particularly in the vast area between Lake Baikal and the Gulf of Ob, during the period of 18-27 July 2016 using Moderate Resolution Imaging Spectroradiometer (MODIS) data. The Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) satellite simultaneously detected a multitude of smoke aerosols surrounding the same area. Combing a Lagrangian Flexible Particle dispersion model (FLEXPART) executed using the Weather Research and Forecasting (WRF) model output, the transport of smoke aerosols and the quantification of impact of Russian forest fires on the Asia were investigated. From model simulations, two transport paths were determined for the smoke plumes from the Russian forest fires. The first path was directed southwestward from Russia to Central Asia and eventually Xinjiang Province of China, furthermore, the second path was directed southeastward through Mongolia to Northeast China. The FLEXPART-WRF model simulations also revealed that the smoke aerosol concentrations entering the Central Asia, Mongolia and Northern China were approximately 60-300 μg m-3, 40-250 μg m-3 and 5-140 μg m-3, respectively. Meanwhile, the aerosol particles from these forest fires have an impact on the air quality in Asia. With the arrival of smoke aerosols from the Russian forest fires, the near-surface PM10 concentrations over Altay, Hulunbuir and Harbin increased to 61, 146 and 42 μg m-3, respectively. In conclusion, smoke aerosols from Russian forest fires can variably influence the air quality over Central Asia, Mongolia and Northern China.

  6. Simulation of long-range transport aerosols from the Asian Continent to Taiwan by a southward Asian high-pressure system.

    Science.gov (United States)

    Chuang, Ming-Tung; Fu, Joshua S; Jang, Carey J; Chan, Chang-Chuan; Ni, Pei-Cheng; Lee, Chung-Te

    2008-11-15

    Aerosol is frequently transported by a southward high-pressure system from the Asian Continent to Taiwan and had been recorded a 100% increase in mass level compared to non-event days from 2002 to 2005. During this time period, PM2.5 sulfate was found to increase as high as 155% on event days as compared to non-event days. In this study, Asian emission estimations, Taiwan Emission Database System (TEDS), and meteorological simulation results from the fifth-generation Mesoscale Model (MM5) were used as inputs for the Community Multiscale Air Quality (CMAQ) model to simulate a long-range transport of PM2.5 event in a southward high-pressure system from the Asian Continent to Taiwan. The simulation on aerosol mass level and the associated aerosol components were found within a reasonable accuracy. During the transport process, the percentage of semi-volatile PM2.5 organic carbon in PM2.5 plume only slightly decreased from 22-24% in Shanghai to 21% near Taiwan. However, the percentage of PM2.5 nitrate in PM2.5 decreased from 16-25% to 1%. In contrast, the percentage of PM2.5 sulfate in PM2.5 increased from 16-19% to 35%. It is interesting to note that the percentage of PM2.5 ammonium and PM2.5 elemental carbon in PM2.5 remained nearly constant. Simulation results revealed that transported pollutants dominate the air quality in Taipei when the southward high-pressure system moved to Taiwan. Such condition demonstrates the dynamic chemical transformation of pollutants during the transport process from continental origin over the sea area and to the downwind land.

  7. Aircraft-based investigation of Dynamics-Aerosol-Chemistry-Cloud Interactions in Southern West Africa

    Science.gov (United States)

    Flamant, Cyrille

    2017-04-01

    The EU-funded project DACCIWA (Dynamics-Aerosol-Chemistry-Cloud Interactions in West Africa, http://www.dacciwa.eu) is investigating the relationship between weather, climate and air pollution in southern West Africa. The air over the coastal region of West Africa is a unique mixture of natural and anthropogenic gases, liquids and particles, emitted in an environment, in which multi-layer cloud decks frequently form. These exert a large influence on the local weather and climate, mainly due to their impact on radiation, the surface energy balance and thus the diurnal cycle of the atmospheric boundary layer. The main objective for the aircraft detachment was to build robust statistics of cloud properties in southern West Africa in different chemical landscapes to investigate the physical processes involved in their life cycle in such a complex chemical environment. As part of the DACCIWA field campaigns, three European aircraft (the German DLR Falcon 20, the French SAFIRE ATR 42 and the British BAS Twin Otter) conducted a total of 50 research flights across Ivory Coast, Ghana, Togo, and Benin from 27 June to 16 July 2016 for a total of 155 flight hours, including hours sponsored through 3 EUFAR projects. The aircraft were used in different ways based on their strengths, but all three had comparable instrumentation with the the capability to do gas-phase chemistry, aerosol and clouds, thereby generating a rich dataset of atmospheric conditions across the region. Eight types of flight objectives were conducted to achieve the goals of the DACCIWA: (i) Stratus clouds, (ii) Land-sea breeze clouds, (iii) Mid-level clouds, (iv) Biogenic emission, (v) City emissions, (vi) Flaring and ship emissions, (vii) Dust and biomass burning aerosols, and (viii) air-sea interactions. An overview of the DACCIWA aircraft campaign as well as first highlights from the airborne observations will be presented.

  8. Simulating the formation of carbonaceous aerosol in a European Megacity (Paris) during the Megapoli summer and winter campaigns

    NARCIS (Netherlands)

    Fountoukis, C.; Megaritis, A.G.; Skyllakou, K.; Charalampidis, P.E.; Denier van der Gon, H.A.C.; Crippa, M.; Prevot, A.S.H.; Fachinger, F.; Wiedensohler, A.; Pilinis, C.; Pandis, S.N.

    2016-01-01

    We use a three-dimensional regional chemical transport model (PMCAMx) with high grid resolution and high-resolution emissions (4 x 4 km2) over the Paris greater area to simulate the formation of carbonaceous aerosol dur-ing a summer (July 2009) and a winter (January/February 2010) period as part of

  9. Simulation of aerosol radiative properties with the ORISAM-RAD model during a pollution event (ESCOMPTE 2001)

    Science.gov (United States)

    Mallet, M.; Pont, V.; Liousse, C.; Roger, J. C.; Dubuisson, P.

    The aim of this study is to present the organic and inorganic spectral aerosol module-radiative (ORISAM-RAD) module, allowing the 3D distribution of aerosol radiative properties (aerosol optical depth, single scattering albedo and asymmetry parameter) from the ORISAM module. In this work, we test ORISAM-RAD for one selected day (24th June) during the ESCOMPTE (expérience sur site pour contraindre les modèles de pollution atmosphérique et de transport d'emissions) experiment for an urban/industrial aerosol type. The particle radiative properties obtained from in situ and AERONET observations are used to validate our simulations. In a first time, simulations obtained from ORISAM-RAD indicate high aerosol optical depth (AOD)˜0.50-0.70±0.02 (at 440 nm) in the aerosol pollution plume, slightly lower (˜10-20%) than AERONET retrievals. In a second time, simulations of the single scattering albedo ( ωo) have been found to well reproduce the high spatial heterogeneities observed over this domain. Concerning the asymmetry parameter ( g), ORISAM-RAD simulations reveal quite uniform values over the whole ESCOMPTE domain, comprised between 0.61±0.01 and 0.65±0.01 (at 440 nm), in excellent agreement with ground based in situ measurements and AERONET retrievals. Finally, the outputs of ORISAM-RAD have been used in a radiative transfer model in order to simulate the diurnal direct radiative forcing at different locations (urban, industrial and rural). We show that anthropogenic aerosols strongly decrease surface solar radiation, with diurnal mean surface forcings comprised between -29.0±2.9 and -38.6±3.9 W m -2, depending on the sites. This decrease is due to the reflection of solar radiations back to space (-7.3±0.8<Δ FTOA<-12.3±1.2 W m -2) and to its absorption into the aerosol layer (21.1±2.1<Δ FATM<26.3±2.6 W m -2). These values are found to be consistent with those measured at local scale.

  10. Dynamic simulation of an electrorheological fluid

    International Nuclear Information System (INIS)

    Bonnecaze, R.T.; Brady, J.F.

    1992-01-01

    A molecular-dynamics-like method is presented for the simulation of a suspension of dielectric particles in a nonconductive solvent forming an electrorheological fluid. The method accurately accounts for both hydrodynamic and electrostatic interparticle interactions from dilute volume fractions to closest packing for simultaneous shear and electric fields. The hydrodynamic interactions and rheology are determined with the Stokesian dynamics methodology, while the electrostatic interactions, in particular, the conservative electrostatic interparticle forces, are determined from the electrostatic energy of the suspension. The energy of the suspension is computed from the induced particle dipoles by a method previously developed [R. T. Bonnecaze and J. F. Brady, Proc. R. Soc. London, Ser. A 430, 285 (1990)]. Using the simulation, the dynamics can be directly correlated to the observed macroscopic rheology of the suspension for a range of the so-called Mason number, Ma, the ratio of viscous to electrostatic forces. The simulation is specifically applied to a monolayer of spherical particles of areal fraction 0.4 with a particle-to-fluid dielectric constant ratio of 4 for Ma=10 -4 to ∞. The effective viscosity of the suspension increases as Ma -1 or with the square of the electric field for small Ma and has a plateau value at large Ma, as is observed experimentally. This rheological behavior can be interpreted as Bingham plastic-like with a dynamic yield stress. The first normal stress difference is negative, and its magnitude increases as Ma -1 at small Ma with a large Ma plateau value of zero. In addition to the time averages of the rheology, the time traces of the viscosities are presented along with selected ''snapshots'' of the suspension microstructure

  11. The role of lateral boundary conditions in simulations of mineral aerosols by a regional climate model of Southwest Asia

    Energy Technology Data Exchange (ETDEWEB)

    Marcella, Marc Pace [Ralph M. Parsons Laboratory, Department of Civil and Environmental Engineering, Cambridge, MA (United States); Massachusetts Institute of Technology, Cambridge, Massachusetts (United States); Eltahir, Elfatih A.B. [Massachusetts Institute of Technology, Cambridge, Massachusetts (United States)

    2012-01-15

    The importance of specifying realistic lateral boundary conditions in the regional modeling of mineral aerosols has not been examined previously. This study examines the impact of assigning values for mineral aerosol (dust) concentrations at the lateral boundaries of Regional Climate Model version 3 (RegCM3) and its aerosol model over Southwest Asia. Currently, the dust emission module of RegCM3 operates over the interior of the domain, allowing dust to be transported to the boundaries, but neglecting any dust emitted at these points or from outside the domain. To account for possible dust occurring at, or entering from the boundaries, mixing ratios of dust concentrations from a larger domain RegCM3 simulation are specified at the boundaries of a smaller domain over Southwest Asia. The lateral boundary conditions are monthly averaged concentration values ({mu}g of dust per kg of dry air) resolved in the vertical for all four dust bin sizes within RegCM3's aerosol model. RegCM3 simulations with the aerosol/dust model including lateral boundary conditions for dust are performed for a five year period and compared to model simulations without prescribed dust concentrations at the boundaries. Results indicate that specifying boundary conditions has a significant impact on dust loading across the entire domain over Southwest Asia. More specifically, a nearly 30% increase in aerosol optical depth occurs during the summer months from specifying realistic dust boundary conditions, bringing model results closer to observations such as MISR. In addition, smaller dust particles at the boundaries have a more important impact than large particles in affecting the dust loading within the interior of this domain. Moreover, increases in aerosol optical depth and dust concentrations within the interior domain are not entirely caused by inflow from the boundaries; results indicate that an increase in the gradient of concentration at the boundaries causes an increase of

  12. Computer simulation of confined liquid crystal dynamics

    International Nuclear Information System (INIS)

    Webster, R.E.

    2001-11-01

    Results are presented from a series of simulations undertaken to determine whether dynamic processes observed in device-scale liquid crystal cells confined between aligning substrates can be simulated in a molecular system using parallel molecular dynamics of the Gay-Berne model. In a nematic cell, on removal of an aligning field, initial near-surface director relaxation can induce flow, termed 'backflow' in the liquid. This, in turn, can cause director rotation, termed 'orientational kickback', in the centre of the cell. Simulations are performed of the relaxation in nematic systems confined between substrates with a common alignment on removal of an aligning field. Results show /that relaxation timescales of medium sized systems are accessible. Following this, simulations are performed of relaxation in hybrid aligned nematic systems, where each surface induces a different alignment. Flow patterns associated with director reorientation are observed. The damped oscillatory nature of the relaxation process suggests that the behaviour of these systems is dominated by orientational elastic forces and that the observed director motion and flow do not correspond to the macroscopic processes of backflow and kickback. Chevron structures can occur in confined smectic cells which develop two domains of equal and opposite layer tilt on cooling. Layer lilting is thought to be caused by a need to reconcile a mismatch between bulk and surface smectic layer spacing. Here, simulations are performed of the formation of structures in confined smectic systems where layer tilt is induced by an imposed surface pretilt. Results show that bookshelf, chevron and tilled layer structures are observable in a confined Gay-Berne system. The formation and stability of the chevron structure are shown to be influenced by surface slip. (author)

  13. Computer simulation of confined liquid crystal dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Webster, R.E

    2001-11-01

    Results are presented from a series of simulations undertaken to determine whether dynamic processes observed in device-scale liquid crystal cells confined between aligning substrates can be simulated in a molecular system using parallel molecular dynamics of the Gay-Berne model. In a nematic cell, on removal of an aligning field, initial near-surface director relaxation can induce flow, termed 'backflow' in the liquid. This, in turn, can cause director rotation, termed 'orientational kickback', in the centre of the cell. Simulations are performed of the relaxation in nematic systems confined between substrates with a common alignment on removal of an aligning field. Results show /that relaxation timescales of medium sized systems are accessible. Following this, simulations are performed of relaxation in hybrid aligned nematic systems, where each surface induces a different alignment. Flow patterns associated with director reorientation are observed. The damped oscillatory nature of the relaxation process suggests that the behaviour of these systems is dominated by orientational elastic forces and that the observed director motion and flow do not correspond to the macroscopic processes of backflow and kickback. Chevron structures can occur in confined smectic cells which develop two domains of equal and opposite layer tilt on cooling. Layer lilting is thought to be caused by a need to reconcile a mismatch between bulk and surface smectic layer spacing. Here, simulations are performed of the formation of structures in confined smectic systems where layer tilt is induced by an imposed surface pretilt. Results show that bookshelf, chevron and tilled layer structures are observable in a confined Gay-Berne system. The formation and stability of the chevron structure are shown to be influenced by surface slip. (author)

  14. Cough Aerosol Cultures of Mycobacterium tuberculosis: Insights on TST / IGRA Discordance and Transmission Dynamics.

    Directory of Open Access Journals (Sweden)

    Edward C Jones-López

    Full Text Available The diagnosis of latent tuberculosis (TB infection (LTBI is complicated by the absence of a gold standard. Discordance between tuberculin skin tests (TST and interferon gamma release assays (IGRA occurs in 10-20% of individuals, but the underlying mechanisms are poorly understood.We analyzed data from a prospective household contact study that included cough aerosol culture results from index cases, environmental and contact factors. We assessed contacts for LTBI using TST and IGRA at baseline and six weeks. We examined TST/IGRA discordance in qualitative and quantitative analyses, and used multivariable logistic regression analysis with generalized estimating equations to analyze predictors of discordance.We included 96 TB patients and 384 contacts. Discordance decreased from 15% at baseline to 8% by six weeks. In adjusted analyses, discordance was related to less crowding (p = 0.004, non-cavitary disease (OR 1.41, 95% CI: 1.02-1.96; p = 0.03, and marginally with BCG vaccination in contacts (OR 1.40, 95% CI: 0.99-1.98, p = 0.06.We observed significant individual variability and temporal dynamism in TST and IGRA results in household contacts of pulmonary TB cases. Discordance was associated with a less intense infectious exposure, and marginally associated with a BCG-mediated delay in IGRA conversion. Cough aerosols provide an additional dimension to the assessment of infectiousness and risk of infection in contacts.

  15. Transfer of radionuclides in soil-plant systems following aerosol simulation of accidental release: design and first results

    International Nuclear Information System (INIS)

    Rauret, G.; Real, J.

    1995-01-01

    The behaviour of 134 Cs, 110m Ag and 85 Sr was studied in different soil-plant systems, using two types of Mediterranean soil with contrasting properties (sandy and sandy-loam soils). The plant species used was lettuce (Lactuca sativa). Contamination was induced at different stages of plant growth, using a synthetic aerosol which simulated a distant contamination source. Characterisation of aerosol and soils, interception factors in the various growth stages, foliar and root uptake, leaching from leaves by irrigation and distribution and migration of radionuclides of soils were studied, in an attempt to understand the key factors involving radionuclide soil-to-plant transferance. (author)

  16. Transfer of radionuclides in soil-plant systems following aerosol simulation of accidental release: design and first results

    Energy Technology Data Exchange (ETDEWEB)

    Rauret, G. [Universitat de Barcelona (Spain). Dept. of Quimica Analitica; Vallejo, V.R. [Universitat de barcelona (Spain). Dept. of Biologia Vegetal; Cancio, D. [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Madrid (Spain); Real, J. [CEA Centre d`Etudes de Fontenay-aux-Roses, 92 (France). Inst. de Protection et de Surete Nucleaire

    1995-12-31

    The behaviour of {sup 134}Cs, {sup 110m}Ag and {sup 85}Sr was studied in different soil-plant systems, using two types of Mediterranean soil with contrasting properties (sandy and sandy-loam soils). The plant species used was lettuce (Lactuca sativa). Contamination was induced at different stages of plant growth, using a synthetic aerosol which simulated a distant contamination source. Characterisation of aerosol and soils, interception factors in the various growth stages, foliar and root uptake, leaching from leaves by irrigation and distribution and migration of radionuclides of soils were studied, in an attempt to understand the key factors involving radionuclide soil-to-plant transferance. (author).

  17. HTTR plant dynamic simulation using a hybrid computer

    International Nuclear Information System (INIS)

    Shimazaki, Junya; Suzuki, Katsuo; Nabeshima, Kunihiko; Watanabe, Koichi; Shinohara, Yoshikuni; Nakagawa, Shigeaki.

    1990-01-01

    A plant dynamic simulation of High-Temperature Engineering Test Reactor has been made using a new-type hybrid computer. This report describes a dynamic simulation model of HTTR, a hybrid simulation method for SIMSTAR and some results obtained from dynamics analysis of HTTR simulation. It concludes that the hybrid plant simulation is useful for on-line simulation on account of its capability of computation at high speed, compared with that of all digital computer simulation. With sufficient accuracy, 40 times faster computation than real time was reached only by changing an analog time scale for HTTR simulation. (author)

  18. Aerosol studies

    International Nuclear Information System (INIS)

    Cristy, G.A.; Fish, M.E.

    1978-01-01

    As part of the continuing studies of the effects of very severe reactor accidents, an effort was made to develop, test, and improve simple, effective, and inexpensive methods by which the average citizen, using only materials readily available, could protect his residence, himself, and his family from injury by toxic aerosols. The methods for protection against radioactive aerosols should be equally effective against a clandestine biological attack by terrorists. The results of the tests to date are limited to showing that spores of the harmless bacterium, bacillus globegii (BG), can be used as a simulant for the radioactive aerosols. An aerosol generator of Lauterbach type was developed which will produce an essentially monodisperse aerosol at the rate of 10 9 spores/min. Analytical techniques have been established which give reproducible results. Preliminary field tests have been conducted to check out the components of the system. Preliminary tests of protective devices, such as ordinary vacuum sweepers, have given protection factors of over 1000

  19. Generator dynamics in aeroelastic analysis and simulations

    DEFF Research Database (Denmark)

    Larsen, Torben J.; Hansen, Morten Hartvig; Iov, F.

    2003-01-01

    This report contains a description of a dynamic model for a doubly-fed induction generator. The model has physical input parameters (voltage, resistance, reactance etc.) and can be used to calculate rotor and stator currents, hence active and reactivepower. A perturbation method has been used...... to reduce the original generator model equations to a set of equations which can be solved with the same time steps as a typical aeroelastic code. The method is used to separate the fast transients of the modelfrom the slow variations and deduce a reduced order expression for the slow part. Dynamic effects...... of the first order terms in the model as well as the influence on drive train eigenfrequencies and damping has been investigated. Load response during timesimulation of wind turbine response have been compared to simulations with a traditional static generator model based entirely on the slip angle. A 2 MW...

  20. Traffic flow dynamics data, models and simulation

    CERN Document Server

    Treiber, Martin

    2013-01-01

    This textbook provides a comprehensive and instructive coverage of vehicular traffic flow dynamics and modeling. It makes this fascinating interdisciplinary topic, which to date was only documented in parts by specialized monographs, accessible to a broad readership. Numerous figures and problems with solutions help the reader to quickly understand and practice the presented concepts. This book is targeted at students of physics and traffic engineering and, more generally, also at students and professionals in computer science, mathematics, and interdisciplinary topics. It also offers material for project work in programming and simulation at college and university level. The main part, after presenting different categories of traffic data, is devoted to a mathematical description of the dynamics of traffic flow, covering macroscopic models which describe traffic in terms of density, as well as microscopic many-particle models in which each particle corresponds to a vehicle and its driver. Focus chapters on ...

  1. Parallel beam dynamics simulation of linear accelerators

    International Nuclear Information System (INIS)

    Qiang, Ji; Ryne, Robert D.

    2002-01-01

    In this paper we describe parallel particle-in-cell methods for the large scale simulation of beam dynamics in linear accelerators. These techniques have been implemented in the IMPACT (Integrated Map and Particle Accelerator Tracking) code. IMPACT is being used to study the behavior of intense charged particle beams and as a tool for the design of next-generation linear accelerators. As examples, we present applications of the code to the study of emittance exchange in high intensity beams and to the study of beam transport in a proposed accelerator for the development of accelerator-driven waste transmutation technologies

  2. Viscosity calculations at molecular dynamics simulations

    International Nuclear Information System (INIS)

    Kirova, E M; Norman, G E

    2015-01-01

    Viscosity and diffusion are chosen as an example to demonstrate the universality of diagnostics methods in the molecular dynamics method. To emphasize the universality, three diverse systems are investigated, which differ from each other drastically: liquids with embedded atom method and pairwise interatomic interaction potentials and dusty plasma with a unique multiparametric interparticle interaction potential. Both the Einstein-Helfand and Green-Kubo relations are used. Such a particular process as glass transition is analysed at the simulation of the aluminium melt. The effect of the dust particle charge fluctuation is considered. The results are compared with the experimental data. (paper)

  3. Investigations into the dynamics of aerosols in enclosures as used for air pollution studies

    International Nuclear Information System (INIS)

    Vate, J.F. van de.

    1980-07-01

    The author treats aerosol behaviour under various conditions in enclosed spaces. A model is given describing aerosol removal from enclosed spaces; boundary conditions are given for non-stirred deposition of aerosols by sedimentation and diffusion. Experimental results are presented for unheated dry enclosures, heated dry enclosures, enclosures with a heated pool of liquid, and smog chambers. (G.T.H.)

  4. Simulation of processes of water aerosol coagulation-condensation growth using a combination of methods of groups and fractions

    International Nuclear Information System (INIS)

    Alexander G Godizov; Alexander D Efanov; Alexander A Lukianov; Olga V Supotnitskaya

    2005-01-01

    Full text of publication follows: To describe the phenomena involving aerosol, the model in lumped parameters is used, which is based on the kinetic integral-differential equation for the function of particle distribution of size and content of soluble and insoluble impurities with sources and collision integrals. By the function of particle size distribution, the integral parameters of aerosol can be determined: water content (mass of condensed moisture in a unit of volume), dust content (mass of insoluble condensation nuclei in a unit of volume), calculational concentration and the mean radius of particles. In the aerosol transfer problem being considered, the thermodynamic fields are the external data obtained with a thermal-hydraulic computer code. For numerical simulation of the kinetic equation describing aerosol behavior in coagulation-condensation processes, a hybrid method is used, which combines the method of groups and the method of fractions. To solve the complete equation of aerosol transfer, the method of fractions is used. The integral equation describing aerosol coagulation is solved by means of the group method. The group method based on the representation of particle size distribution in terms of a linear combination of δ-functions with time-dependent arguments makes it possible to calculate the integral parameters of spectrum: the moments of distribution function at a small number of groups. The test calculations were performed by giving the particle spectrum as a lognormal distribution and Γ- function. The hybrid method combined with the thermal-hydraulic computer code enables one to simulate volume condensation of steam at varying thermal-hydraulic conditions. (authors)

  5. Simulation of aerosol flow interaction with a solid body on molecular level

    Science.gov (United States)

    Amelyushkin, Ivan A.; Stasenko, Albert L.

    2018-05-01

    Physico-mathematical models and numerical algorithm of two-phase flow interaction with a solid body are developed. Results of droplet motion and its impingement upon a rough surface in real gas boundary layer simulation on the molecular level obtained via molecular dynamics technique are presented.

  6. Dynamic characteristics of nanoindentation using atomistic simulation

    International Nuclear Information System (INIS)

    Fang, Te-Hua; Chang, Wen-Yang; Huang, Jian-Jin

    2009-01-01

    Atomistic simulations are used to investigate how the nanoindentation mechanism influences dislocation nucleation under molecular dynamic behavior on the aluminum (0 0 1) surface. The characteristics of molecular dynamics in terms of various nucleation criteria are explored, including various molecular models, a multi-step load/unload cycle, deformation mechanism of atoms, tilt angle of the indenter, and slip vectors. Simulation results show that both the plastic energy and the adhesive force increase with increasing nanoindentation depths. The maximum forces for all indentation depths decrease with increasing multi-step load/unload cycle time. Dislocation nucleation, gliding, and interaction occur along Shockley partials on (1 1 1) slip planes. The indentation force applied along the normal direction, a tilt angle of 0 o , is smaller than the force component that acts on the surface atoms. The corresponding slip vector of the atoms in the (1 1 1) plane has low-energy sessile stair-rod dislocations in the pyramid of intrinsic stacking faults.

  7. Dynamic characteristics of nanoindentation using atomistic simulation

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Te-Hua, E-mail: fang.tehua@msa.hinet.net [Institute of Mechanical and Electromechanical Engineering, National Formosa University, Yunlin 632, Taiwan (China); Chang, Wen-Yang [Microsystems Technology Center, Industrial Technology Research Institute, Tainan 709, Taiwan (China); Huang, Jian-Jin [Institute of Mechanical and Electromechanical Engineering, National Formosa University, Yunlin 632, Taiwan (China)

    2009-06-15

    Atomistic simulations are used to investigate how the nanoindentation mechanism influences dislocation nucleation under molecular dynamic behavior on the aluminum (0 0 1) surface. The characteristics of molecular dynamics in terms of various nucleation criteria are explored, including various molecular models, a multi-step load/unload cycle, deformation mechanism of atoms, tilt angle of the indenter, and slip vectors. Simulation results show that both the plastic energy and the adhesive force increase with increasing nanoindentation depths. The maximum forces for all indentation depths decrease with increasing multi-step load/unload cycle time. Dislocation nucleation, gliding, and interaction occur along Shockley partials on (1 1 1) slip planes. The indentation force applied along the normal direction, a tilt angle of 0{sup o}, is smaller than the force component that acts on the surface atoms. The corresponding slip vector of the atoms in the (1 1 1) plane has low-energy sessile stair-rod dislocations in the pyramid of intrinsic stacking faults.

  8. Choosing the speed of dynamic mental simulations.

    Science.gov (United States)

    Makin, Alexis D J

    2017-01-01

    The brain continuously maintains a current representation of its immediate surroundings. Perceptual representations are often updated when the world changes, e.g., when we notice an object move. However, we can also update representations internally, without incoming signals from the senses. In other words, we can run internal simulations of dynamic events. This ability is evident during mental object rotation. These uncontroversial observations lead to an obvious question that nevertheless remains to be answered: How does the brain control the speed of dynamic mental simulations? Is there a central rate controller or pacemaker module in the brain that can be temporarily coupled to sensory maps? We can refer to this as the common rate control theory. Alternatively, the primitive intelligence within each map could tune into the speed of recent changes and use this information to keep going after stimuli disappear. We can call this the separate rate control theory. Preliminary evidence from prediction motion experiments supports common rate control, although local predictive mechanisms may cover short gaps of cognitive timing literature. Indirect neuroimaging evidence suggests rate control is a function of the core timing system in the dorsal striatum. © 2017 Elsevier B.V. All rights reserved.

  9. Modeling initial contact dynamics during ambulation with dynamic simulation.

    Science.gov (United States)

    Meyer, Andrew R; Wang, Mei; Smith, Peter A; Harris, Gerald F

    2007-04-01

    Ankle-foot orthoses are frequently used interventions to correct pathological gait. Their effects on the kinematics and kinetics of the proximal joints are of great interest when prescribing ankle-foot orthoses to specific patient groups. Mathematical Dynamic Model (MADYMO) is developed to simulate motor vehicle crash situations and analyze tissue injuries of the occupants based multibody dynamic theories. Joint kinetics output from an inverse model were perturbed and input to the forward model to examine the effects of changes in the internal sagittal ankle moment on knee and hip kinematics following heel strike. Increasing the internal ankle moment (augmentation, equivalent to gastroc-soleus contraction) produced less pronounced changes in kinematic results at the hip, knee and ankle than decreasing the moment (attenuation, equivalent to gastroc-soleus relaxation). Altering the internal ankle moment produced two distinctly different kinematic curve morphologies at the hip. Decreased internal ankle moments increased hip flexion, peaking at roughly 8% of the gait cycle. Increasing internal ankle moments decreased hip flexion to a lesser degree, and approached normal at the same point in the gait cycle. Increasing the internal ankle moment produced relatively small, well-behaved extension-biased kinematic results at the knee. Decreasing the internal ankle moment produced more substantial changes in knee kinematics towards flexion that increased with perturbation magnitude. Curve morphologies were similar to those at the hip. Immediately following heel strike, kinematic results at the ankle showed movement in the direction of the internal moment perturbation. Increased internal moments resulted in kinematic patterns that rapidly approach normal after initial differences. When the internal ankle moment was decreased, differences from normal were much greater and did not rapidly decrease. This study shows that MADYMO can be successfully applied to accomplish forward

  10. Observation of an unusual mid-stratospheric aerosol layer in the Arctic: possible sources and implications for polar vortex dynamics

    Directory of Open Access Journals (Sweden)

    M. Gerding

    vortex.

    Key words. Atmospheric composition and structure (aerosols and particles; middle atmosphere composition and chemistry – meteorology and atmospheric dynamics (middle atmosphere dynamics

  11. Observation of an unusual mid-stratospheric aerosol layer in the Arctic: possible sources and implications for polar vortex dynamics

    Directory of Open Access Journals (Sweden)

    M. Gerding

    2003-04-01

    vortex.Key words. Atmospheric composition and structure (aerosols and particles; middle atmosphere composition and chemistry – meteorology and atmospheric dynamics (middle atmosphere dynamics

  12. Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong, E-mail: ganglong.cui@bnu.edu.cn [Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2016-08-21

    Herein we have used combined static electronic structure calculations and “on-the-fly” global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the {sup 1}ππ{sup ∗}, {sup 1}nπ{sup ∗}, and S{sub 0} states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated {sup 1}ππ{sup ∗} system. The first is the diabatic ESIPT process along the {sup 1}ππ{sup ∗} potential energy profile. The generated {sup 1}ππ{sup ∗} keto species then decays to the S{sub 0} state via the keto {sup 1}ππ{sup ∗}/gs conical intersection. The second is internal conversion to the dark {sup 1}nπ{sup ∗} state near the {sup 1}ππ{sup ∗} /{sup 1}nπ{sup ∗} crossing point in the course of the diabatic {sup 1}ππ{sup ∗} ESIPT process. Our following dynamics simulations have shown that the ESIPT and {sup 1}ππ{sup ∗} → S{sub 0} internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the {sup 1}ππ{sup ∗} → S{sub 0} internal conversion in the keto region, the {sup 1}ππ{sup ∗} → {sup 1}nπ{sup ∗} internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

  13. Simulation of Molten Salt Reactor dynamics

    International Nuclear Information System (INIS)

    Krepel, J.; Rohde, U.; Grundmann, U.

    2005-01-01

    Dynamics of the Molten Salt Reactor - one of the 'Generation IV' concepts - was studied in this paper. The graphite-moderated channel type MSR was selected for the numerical simulation of the reactor with liquid fuel. The MSR dynamics is very specific because of two physical peculiarities of the liquid fueled reactor: the delayed neutrons precursors are drifted by the fuel flow and the fission energy is immediately released directly into the coolant. Presently, there are not many accessible numerical codes appropriate for the MSR simulation, therefore the DYN3D-MSR code was developed based on the FZR in-house code DYN3D. It allows calculating of full 3D transient neutronics in combination with parallel channel type thermal-hydraulics. By means of DYN3D-MSR, several transients typical for the liquid fuel system were analyzed. Those transients were initiated by reactivity insertion, by overcooling of fuel at the core inlet, by the fuel pump start-up or coast-down, or by the blockage of selected fuel channels. In these considered transients, the response of the MSR is characterized by the immediate change of the fuel temperature with changing power and fast negative temperature feedback to the power. The response through the graphite temperature is slower. Furthermore, for big MSR cores fueled with U233 the graphite feedback coefficient can be positive. In this case the addition of erbium to the graphite can ensure the inherent safety features. The DYN3D-MSR code has been shown to be an effective tool for MSR dynamics studies. (author)

  14. Role of aerosols on the Indian Summer Monsoon variability, as simulated by state-of-the-art global climate models

    Science.gov (United States)

    Cagnazzo, Chiara; Biondi, Riccardo; D'Errico, Miriam; Cherchi, Annalisa; Fierli, Federico; Lau, William K. M.

    2016-04-01

    Recent observational and modeling analyses have explored the interaction between aerosols and the Indian summer monsoon precipitation on seasonal-to-interannual time scales. By using global scale climate model simulations, we show that when increased aerosol loading is found on the Himalayas slopes in the premonsoon period (April-May), intensification of early monsoon rainfall over India and increased low-level westerly flow follow, in agreement with the elevated-heat-pump (EHP) mechanism. The increase in rainfall during the early monsoon season has a cooling effect on the land surface that may also be amplified through solar dimming (SD) by more cloudiness and aerosol loading with subsequent reduction in monsoon rainfall over India. We extend this analyses to a subset of CMIP5 climate model simulations. Our results suggest that 1) absorbing aerosols, by influencing the seasonal variability of the Indian summer monsoon with the discussed time-lag, may act as a source of predictability for the Indian Summer Monsoon and 2) if the EHP and SD effects are operating also in a number of state-of-the-art climate models, their inclusion could potentially improve seasonal forecasts.

  15. Dynamics simulations for engineering macromolecular interactions

    Science.gov (United States)

    Robinson-Mosher, Avi; Shinar, Tamar; Silver, Pamela A.; Way, Jeffrey

    2013-01-01

    The predictable engineering of well-behaved transcriptional circuits is a central goal of synthetic biology. The artificial attachment of promoters to transcription factor genes usually results in noisy or chaotic behaviors, and such systems are unlikely to be useful in practical applications. Natural transcriptional regulation relies extensively on protein-protein interactions to insure tightly controlled behavior, but such tight control has been elusive in engineered systems. To help engineer protein-protein interactions, we have developed a molecular dynamics simulation framework that simplifies features of proteins moving by constrained Brownian motion, with the goal of performing long simulations. The behavior of a simulated protein system is determined by summation of forces that include a Brownian force, a drag force, excluded volume constraints, relative position constraints, and binding constraints that relate to experimentally determined on-rates and off-rates for chosen protein elements in a system. Proteins are abstracted as spheres. Binding surfaces are defined radially within a protein. Peptide linkers are abstracted as small protein-like spheres with rigid connections. To address whether our framework could generate useful predictions, we simulated the behavior of an engineered fusion protein consisting of two 20 000 Da proteins attached by flexible glycine/serine-type linkers. The two protein elements remained closely associated, as if constrained by a random walk in three dimensions of the peptide linker, as opposed to showing a distribution of distances expected if movement were dominated by Brownian motion of the protein domains only. We also simulated the behavior of fluorescent proteins tethered by a linker of varying length, compared the predicted Förster resonance energy transfer with previous experimental observations, and obtained a good correspondence. Finally, we simulated the binding behavior of a fusion of two ligands that could

  16. Impact of absorbing aerosols on the simulation of climate over the Indian region in an atmospheric general circulation model

    Directory of Open Access Journals (Sweden)

    A. Chakraborty

    2004-04-01

    Full Text Available The impact of anthropogenic absorbing aerosols (such as soot on the climate over the Indian region has been studied using the NCMRWF general circulation model. The absorbing aerosols increase shortwave radiative heating of the lower troposphere and reduce the heating at the surface. These effects have been incorporated as heating of the lower troposphere (up to 700hPa and cooling over the continental surface based on INDOEX measurements. The heating effect is constant in the pre-monsoon season and reduces to zero during the monsoon season. It is shown that even in the monsoon season when the aerosol forcing is zero, there is an overall increase in rainfall and a reduction in surface temperature over the Indian region. The rainfall averaged over the Tropics shows a small reduction in most of the months during the January to September period. The impact of aerosol forcing, the model's sensitivity to this forcing and its interaction with model-physics has been studied by changing the cumulus parameterization from the Simplified Arakawa-Schubert (SAS scheme to the Kuo scheme. During the pre-monsoon season the major changes in precipitation occur in the oceanic Inter Tropical Convergence Zone (ITCZ, where both the schemes show an increase in precipitation. This result is similar to that reported in Chung2002. On the other hand, during the monsoon season the changes in precipitation in the continental region are different in the SAS and Kuo schemes. It is shown that the heating due to absorbing aerosols changes the vertical moist-static stability of the atmosphere. The difference in the precipitation changes in the two cumulus schemes is on account of the different responses in the two parameterization schemes to changes in vertical stability. Key words. Atmospheric composition and structure (aerosols and particles – Meteorology and atmospheric dynamics (tropical meteorology; precipitation

  17. Simulation study of the aerosol information content in OMI spectral reflectance measurements

    Directory of Open Access Journals (Sweden)

    B. Veihelmann

    2007-06-01

    Full Text Available The Ozone Monitoring Instrument (OMI is an imaging UV-VIS solar backscatter spectrometer and is designed and used primarily to retrieve trace gases like O3 and NO2 from the measured Earth reflectance spectrum in the UV-visible (270–500 nm. However, also aerosols are an important science target of OMI. The multi-wavelength algorithm is used to retrieve aerosol parameters from OMI spectral reflectance measurements in up to 20 wavelength bands. A Principal Component Analysis (PCA is performed to quantify the information content of OMI reflectance measurements on aerosols and to assess the capability of the multi-wavelength algorithm to discern various aerosol types. This analysis is applied to synthetic reflectance measurements for desert dust, biomass burning aerosols, and weakly absorbing anthropogenic aerosol with a variety of aerosol optical thicknesses, aerosol layer altitudes, refractive indices and size distributions. The range of aerosol parameters considered covers the natural variability of tropospheric aerosols. This theoretical analysis is performed for a large number of scenarios with various geometries and surface albedo spectra for ocean, soil and vegetation. When the surface albedo spectrum is accurately known and clouds are absent, OMI reflectance measurements have 2 to 4 degrees of freedom that can be attributed to aerosol parameters. This information content depends on the observation geometry and the surface albedo spectrum. An additional wavelength band is evaluated, that comprises the O2-O2 absorption band at a wavelength of 477 nm. It is found that this wavelength band adds significantly more information than any other individual band.

  18. Aerosol midlatitude cyclone indirect effects in observations and high-resolution simulations

    Directory of Open Access Journals (Sweden)

    D. T. McCoy

    2018-04-01

    Full Text Available Aerosol–cloud interactions are a major source of uncertainty in inferring the climate sensitivity from the observational record of temperature. The adjustment of clouds to aerosol is a poorly constrained aspect of these aerosol–cloud interactions. Here, we examine the response of midlatitude cyclone cloud properties to a change in cloud droplet number concentration (CDNC. Idealized experiments in high-resolution, convection-permitting global aquaplanet simulations with constant CDNC are compared to 13 years of remote-sensing observations. Observations and idealized aquaplanet simulations agree that increased warm conveyor belt (WCB moisture flux into cyclones is consistent with higher cyclone liquid water path (CLWP. When CDNC is increased a larger LWP is needed to give the same rain rate. The LWP adjusts to allow the rain rate to be equal to the moisture flux into the cyclone along the WCB. This results in an increased CLWP for higher CDNC at a fixed WCB moisture flux in both observations and simulations. If observed cyclones in the top and bottom tercile of CDNC are contrasted it is found that they have not only higher CLWP but also cloud cover and albedo. The difference in cyclone albedo between the cyclones in the top and bottom third of CDNC is observed by CERES to be between 0.018 and 0.032, which is consistent with a 4.6–8.3 Wm−2 in-cyclone enhancement in upwelling shortwave when scaled by annual-mean insolation. Based on a regression model to observed cyclone properties, roughly 60 % of the observed variability in CLWP can be explained by CDNC and WCB moisture flux.

  19. Molecular dynamic simulation study of molten cesium

    Directory of Open Access Journals (Sweden)

    Yeganegi Saeid

    2017-01-01

    Full Text Available Molecular dynamics simulations were performed to study thermodynamics and structural properties of expanded caesium fluid. Internal pressure, radial distribution functions (RDFs, coordination numbers and diffusion coefficients have been calculated at temperature range 700–1600 K and pressure range 100–800 bar. We used the internal pressure to predict the metal–non-metal transition occurrence region. RDFs were calculated at wide ranges of temperature and pressure. The coordination numbers decrease and positions of the first peak of RDFs slightly increase as the temperature increases and pressure decreases. The calculated self-diffusion coefficients at various temperatures and pressures show no distinct boundary between Cs metallic fluid and its expanded fluid where it continuously increases with temperature.

  20. Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2011-08-01

    Full Text Available A module predicting the oxidation state of organic aerosol (OA has been developed using the two-dimensional volatility basis set (2D-VBS framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08. Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8 can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m−3, predicted mean = 3.3 μg m−3 and O:C (predicted O:C = 0.78 accurately. A suite of sensitivity studies explore uncertainties due to (1 the anthropogenic secondary OA (SOA aging rate constant, (2 assumed enthalpies of vaporization, (3 the volatility change and number of oxygen atoms added for each generation of aging, (4 heterogeneous chemistry, (5 the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6 biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider

  1. Traffic flow dynamics. Data, models and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Treiber, Martin [Technische Univ. Dresden (Germany). Inst. fuer Wirtschaft und Verkehr; Kesting, Arne [TomTom Development Germany GmbH, Berlin (Germany)

    2013-07-01

    First comprehensive textbook of this fascinating interdisciplinary topic which explains advances in a way that it is easily accessible to engineering, physics and math students. Presents practical applications of traffic theory such as driving behavior, stability analysis, stop-and-go waves, and travel time estimation. Presents the topic in a novel and systematic way by addressing both microscopic and macroscopic models with a focus on traffic instabilities. Revised and extended edition of the German textbook ''Verkehrsdynamik und -simulation''. This textbook provides a comprehensive and instructive coverage of vehicular traffic flow dynamics and modeling. It makes this fascinating interdisciplinary topic, which to date was only documented in parts by specialized monographs, accessible to a broad readership. Numerous figures and problems with solutions help the reader to quickly understand and practice the presented concepts. This book is targeted at students of physics and traffic engineering and, more generally, also at students and professionals in computer science, mathematics, and interdisciplinary topics. It also offers material for project work in programming and simulation at college and university level. The main part, after presenting different categories of traffic data, is devoted to a mathematical description of the dynamics of traffic flow, covering macroscopic models which describe traffic in terms of density, as well as microscopic many-particle models in which each particle corresponds to a vehicle and its driver. Focus chapters on traffic instabilities and model calibration/validation present these topics in a novel and systematic way. Finally, the theoretical framework is shown at work in selected applications such as traffic-state and travel-time estimation, intelligent transportation systems, traffic operations management, and a detailed physics-based model for fuel consumption and emissions.

  2. Simulation test of aerosol generation from vessels in the pre-treatment system of fuel reprocessing

    Energy Technology Data Exchange (ETDEWEB)

    Fujine, Sachio; Kitamura, Koichiro; Kihara, Takehiro [Japan Atomic Energy Research Institute (JAERI), Ibaraki-ken (Japan)

    1997-08-01

    Aerosol concentration and droplet size are measured in off-gas of vessel under various conditions by changing off-gas flow rate, stirring air flow rate, salts concentration and temperature of nitrate solution. Aerosols are also measured under evaporation and air-lift operation. 4 refs., 6 figs.

  3. Simulation of fine organic aerosols in the western Mediterranean area during the ChArMEx 2013 summer campaign

    Science.gov (United States)

    Cholakian, Arineh; Beekmann, Matthias; Colette, Augustin; Coll, Isabelle; Siour, Guillaume; Sciare, Jean; Marchand, Nicolas; Couvidat, Florian; Pey, Jorge; Gros, Valerie; Sauvage, Stéphane; Michoud, Vincent; Sellegri, Karine; Colomb, Aurélie; Sartelet, Karine; Langley DeWitt, Helen; Elser, Miriam; Prévot, André S. H.; Szidat, Sonke; Dulac, François

    2018-05-01

    The simulation of fine organic aerosols with CTMs (chemistry-transport models) in the western Mediterranean basin has not been studied until recently. The ChArMEx (the Chemistry-Aerosol Mediterranean Experiment) SOP 1b (Special Observation Period 1b) intensive field campaign in summer of 2013 gathered a large and comprehensive data set of observations, allowing the study of different aspects of the Mediterranean atmosphere including the formation of organic aerosols (OAs) in 3-D models. In this study, we used the CHIMERE CTM to perform simulations for the duration of the SAFMED (Secondary Aerosol Formation in the MEDiterranean) period (July to August 2013) of this campaign. In particular, we evaluated four schemes for the simulation of OA, including the CHIMERE standard scheme, the VBS (volatility basis set) standard scheme with two parameterizations including aging of biogenic secondary OA, and a modified version of the VBS scheme which includes fragmentation and formation of nonvolatile OA. The results from these four schemes are compared to observations at two stations in the western Mediterranean basin, located on Ersa, Cap Corse (Corsica, France), and at Cap Es Pinar (Mallorca, Spain). These observations include OA mass concentration, PMF (positive matrix factorization) results of different OA fractions, and 14C observations showing the fossil or nonfossil origins of carbonaceous particles. Because of the complex orography of the Ersa site, an original method for calculating an orographic representativeness error (ORE) has been developed. It is concluded that the modified VBS scheme is close to observations in all three aspects mentioned above; the standard VBS scheme without BSOA (biogenic secondary organic aerosol) aging also has a satisfactory performance in simulating the mass concentration of OA, but not for the source origin analysis comparisons. In addition, the OA sources over the western Mediterranean basin are explored. OA shows a major biogenic

  4. Improving Aerosol Simulation over South Asia for Climate and Air Quality Studies

    Science.gov (United States)

    Pan, Xiaohua; Chin, Mian; Bian, Huisheng; Gautam, Ritesh

    2014-01-01

    Atmospheric pollution over South Asia attracts special attention due to its effects on regional climate, the water cycle, and human health. These effects are potentially growing owing to rising trends of anthropogenic aerosol emissions found there. However, it has been proved quite challenging to adequately represent the aerosol spatial distribution and magnitude over this critical region in global models (Pan et al. 2014), with the surface concentrations, aerosol optical depth (AOD), and absorbing AOD (AAOD) significantly underestimated, especially in October-January when the agricultural waste burning and anthropogenic aerosol dominate over dust aerosol. In this study, we aim to investigate the causes for such discrepancy in winter by conducting sets of model experiments with NASA's GEOS-5 in terms of (1) spatial resolution, (2) emission amount, and (3) meteorological fields.

  5. Classical molecular dynamics simulation of nuclear fuels

    International Nuclear Information System (INIS)

    Devanathan, R.; Krack, M.; Bertolus, M.

    2015-01-01

    Molecular dynamics simulation using forces calculated from empirical potentials, commonly called classical molecular dynamics, is well suited to study primary damage production by irradiation, defect interactions with fission gas atoms, gas bubble nucleation, grain boundary effects on defect and gas bubble evolution in nuclear fuel, and the resulting changes in thermomechanical properties. This enables one to obtain insights into fundamental mechanisms governing the behaviour of nuclear fuel, as well as parameters that can be used as inputs for mesoscale models. The interaction potentials used for the force calculations are generated by fitting properties of interest to experimental data and electronic structure calculations (see Chapter 12). We present here the different types of potentials currently available for UO 2 and illustrations of applications to the description of the behaviour of this material under irradiation. The results obtained from the present generation of potentials for UO 2 are qualitatively similar, but quantitatively different. There is a need to refine these existing potentials to provide a better representation of the performance of polycrystalline fuel under a variety of operating conditions, develop models that are equipped to handle deviations from stoichiometry, and validate the models and assumptions used. (authors)

  6. Brownian dynamics simulations of insulin microspheres formation

    Science.gov (United States)

    Li, Wei; Chakrabarti, Amit; Gunton, James

    2010-03-01

    Recent experiments have indicated a novel, aqueous process of microsphere insulin fabrication based on controlled phase separation of protein from water-soluble polymers. We investigate the insulin microsphere crystal formation from insulin-PEG-water systems via 3D Brownian Dynamics simulations. We use the two component Asakura-Oosawa model to simulate the kinetics of this colloid polymer mixture. We first perform a deep quench below the liquid-crystal boundary that leads to fractal formation. We next heat the system to obtain a break-up of the fractal clusters and subsequently cool the system to obtain a spherical aggregation of droplets with a relatively narrow size distribution. We analyze the structure factor S(q) to identify the cluster dimension. S(q) crosses over from a power law q dependence of 1.8 (in agreement with DLCA) to 4 as q increases, which shows the evolution from fractal to spherical clusters. By studying the bond-order parameters, we find the phase transition from liquid-like droplets to crystals which exhibit local HCP and FCC order. This work is supported by grants from the NSF and Mathers Foundation.

  7. Dynamic Response and Simulations of Nanoparticle-Enhanced Composites

    National Research Council Canada - National Science Library

    Mantena, P. R; Al-Ostaz, Ahmed; Cheng, Alexander H

    2007-01-01

    ...) molecular dynamics simulations of nanoparticle-enhanced composites and fly- ash based foams that are being considered for the future generation naval structures or retrofitting of existing ones...

  8. Simulating CubeSat Structure Deployment Dynamics, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — There is high value in simulating the nonlinear dynamics of stowing, deploying, and performance of deployable space structures, especially given the profound...

  9. Preliminary Evaluation of Influence of Aerosols on the Simulation of Brightness Temperature in the NASA's Goddard Earth Observing System Atmospheric Data Assimilation System

    Science.gov (United States)

    Kim, Jong; Akella, Santha; da Silva, Arlindo M.; Todling, Ricardo; McCarty, William

    2018-01-01

    This document reports on preliminary results obtained when studying the impact of aerosols on the calculation of brightness temperature (BT) for satellite infrared (IR) instruments that are currently assimilated in a 3DVAR configuration of Goddard Earth Observing System (GEOS)-atmospheric data assimilation system (ADAS). A set of fifteen aerosol species simulated by the Goddard Chemistry Aerosol Radiation and Transport (GOCART) model is used to evaluate the influence of the aerosol fields on the Community Radiative Transfer Model (CRTM) calculations taking place in the observation operators of the Gridpoint Statistical Interpolation (GSI) analysis system of GEOSADAS. Results indicate that taking aerosols into account in the BT calculation improves the fit to observations over regions with significant amounts of dust. The cooling effect obtained with the aerosol-affected BT leads to a slight warming of the analyzed surface temperature (by about 0:5oK) in the tropical Atlantic ocean (off northwest Africa), whereas the effect on the air temperature aloft is negligible. In addition, this study identifies a few technical issues to be addressed in future work if aerosol-affected BT are to be implemented in reanalysis and operational settings. The computational cost of applying CRTM aerosol absorption and scattering options is too high to justify their use, given the size of the benefits obtained. Furthermore, the differentiation between clouds and aerosols in GSI cloud detection procedures needs satisfactory revision.

  10. Modeling of Solar Radiation Management: A Comparison of Simulations Using Reduced Solar Constant and Stratospheric Sulphate Aerosols

    Science.gov (United States)

    Bala, G.; Kalidindi, S.; Modak, A.; Caldeira, K.

    2014-12-01

    Several climate modelling studies in the past have used reduction in solar constant to simulate the climatic effects of Solar Radiation Management (SRM) geoengineering. This is most likely valid only for space-based mirrors/reflectors but not for SRM methods that rely on stratospheric aerosols. In this study, we use a climate model to evaluate the differences in climate response to SRM by uniform solar constant reduction and stratospheric aerosols. The experiments are designed such that global mean warming from a doubling of atmospheric CO2 concentration (2xCO2) is nearly cancelled in each case. In such a scenario, the residual climate effects are similar when important surface and tropospheric climate variables such as temperature and precipitation are considered. However, there are significant differences in stratospheric temperature response and diffuse and direct radiation reaching the surface. A difference of 1K in the global mean stratospheric (61-9.8 hPa) temperature is simulated between the two SRM methods, with warming in the aerosol scheme and a slight cooling for sunshades. While the global mean surface diffuse radiation increases by ~23% and direct radiation decreases by about 9% in the case of aerosol SRM method, both direct and diffuse radiation decrease by similar fractional amounts (~1.0%) when solar constant is reduced. When CO2 fertilization effects from elevated CO2 concentration levels are removed, the contribution from shaded leaves to gross primary productivity (GPP) increases by 1.8 % in aerosol SRM because of increased diffuse light. However, this increase is almost offset by a 15.2% decline in sunlit contribution due to reduced direct light. Overall both the SRM simulations show similar decrease in GPP (~ 8%) and NPP (~3%) relative to 2xCO2, indicating the negligible effect of the fractional changes in direct/diffuse radiation on the overall plant productivity. Based on our modelling study, we conclude that the climate states produced by a

  11. Global model simulations of the impact of ocean-going ships on aerosols, clouds, and the radiation budget

    Directory of Open Access Journals (Sweden)

    A. Lauer

    2007-10-01

    Full Text Available International shipping contributes significantly to the fuel consumption of all transport related activities. Specific emissions of pollutants such as sulfur dioxide (SO2 per kg of fuel emitted are higher than for road transport or aviation. Besides gaseous pollutants, ships also emit various types of particulate matter. The aerosol impacts the Earth's radiation budget directly by scattering and absorbing the solar and thermal radiation and indirectly by changing cloud properties. Here we use ECHAM5/MESSy1-MADE, a global climate model with detailed aerosol and cloud microphysics to study the climate impacts of international shipping. The simulations show that emissions from ships significantly increase the cloud droplet number concentration of low marine water clouds by up to 5% to 30% depending on the ship emission inventory and the geographic region. Whereas the cloud liquid water content remains nearly unchanged in these simulations, effective radii of cloud droplets decrease, leading to cloud optical thickness increase of up to 5–10%. The sensitivity of the results is estimated by using three different emission inventories for present-day conditions. The sensitivity analysis reveals that shipping contributes to 2.3% to 3.6% of the total sulfate burden and 0.4% to 1.4% to the total black carbon burden in the year 2000 on the global mean. In addition to changes in aerosol chemical composition, shipping increases the aerosol number concentration, e.g. up to 25% in the size range of the accumulation mode (typically >0.1 μm over the Atlantic. The total aerosol optical thickness over the Indian Ocean, the Gulf of Mexico and the Northeastern Pacific increases by up to 8–10% depending on the emission inventory. Changes in aerosol optical thickness caused by shipping induced modification of aerosol particle number concentration and chemical composition lead to a change in the shortwave radiation budget at the top of the

  12. Columnar Aerosol Properties from Sun-and-star Photometry: Statistical Comparisons and Day-to-night Dynamic

    Science.gov (United States)

    Ramirez, Daniel Perez; Lyamani, H.; Olmo, F. J.; Whiteman, D. N.; Alados-Arboledas, L.

    2012-01-01

    This work presents the first analysis of longterm correlative day-to-night columnar aerosol optical properties. The aim is to better understand columnar aerosol dynamic from ground-based observations, which are poorly studied until now. To this end we have used a combination of sun-and-star photometry measurements acquired in the city of Granada (37.16 N, 3.60 W, 680 ma.s.l.; South-East of Spain) from 2007 to 2010. For the whole study period, mean aerosol optical depth (AOD) around 440 nm (+/-standard deviation) is 0.18 +/- 0.10 and 0.19 +/- 0.11 for daytime and nighttime, respectively, while the mean Angstr¨om exponent (alpha ) is 1.0 +/- 0.4 and 0.9 +/- 0.4 for daytime and nighttime. The ANOVA statistical tests reveal that there are no significant differences between AOD and obtained at daytime and those at nighttime. Additionally, the mean daytime values of AOD and obtained during this study period are coherent with the values obtained in the surrounding AERONET stations. On the other hand, AOD around 440 nm present evident seasonal patterns characterised by large values in summer (mean value of 0.20 +/- 0.10 both at daytime and nighttime) and low values in winter (mean value of 0.15 +/- 0.09 at daytime and 0.17 +/- 0.10 at nighttime). The Angstr¨om exponents also present seasonal patterns, but with low values in summer (mean values of 0.8 +/- 0.4 and 0.9 +/- 0.4 at dayand night-time) and relatively large values in winter (mean values of 1.2 +/- 0.4 and 1.0 +/- 0.3 at daytime and nighttime). These seasonal patterns are explained by the differences in the meteorological conditions and by the differences in the strength of the aerosol sources. To take more insight about the changes in aerosol particles between day and night, the spectral differences of the Angstrom exponent as function of the Angstr¨om exponent are also studied. These analyses reveal increases of the fine mode radius and of the fine mode contribution to AOD during nighttime, being more

  13. Impacts of absorbing biomass burning aerosol on the climate of southern Africa: a Geophysical Fluid Dynamics Laboratory GCM sensitivity study

    OpenAIRE

    C. A. Randles; V. Ramaswamy

    2010-01-01

    Tropospheric aerosols emitted from biomass burning reduce solar radiation at the surface and locally heat the atmosphere. Equilibrium simulations using an atmospheric general circulation model (GFDL AGCM) indicate that strong atmospheric absorption from these particles can cool the surface and increase upward motion and low-level convergence over southern Africa during the dry season. These changes increase sea level pressure over land in the biomass burning region and spin-up the hydrologic ...

  14. Simulation of burning plasma dynamics in ITER

    International Nuclear Information System (INIS)

    Wang, J.F.; Amano, T.; Ogawa, Y.; Inoue, N.

    1996-02-01

    Dynamics of burning plasma for various transient situations in ITER plasma has been simulated with a 1.5-dimensional up-down asymmetry Tokamak Transport Simulation Code (TTSC). We have mainly paid attention to intrinsic plasma transport processes such as the confinement improvement and the change of plasma profiles. It is shown that a large excursion of the fusion power takes place with a small improvement of the plasma confinement; e.g., an increase of the global energy confinement by a factor of 1.22 yields the fusion power excursion of ∼ 30% within a few seconds. Any feedback control of fueling D-T gas is difficult to respond to this short time scale of fusion power transient. The effect of the plasma profile on the fusion power excursion has been studied, by changing the particle transport denoted by the inward pinch parameter C V . It is found that the fusion power excursion is mild and slow, and the feedback control is quite effective in suppressing the fusion power excursion and in shortening the duration time of power transient in this case. The change in the pumping efficiency has also been studied and a large excursion of the fusion power has not been observed, because of the decrease in the fuel density itself in the case of the increase in the pumping efficiency, and the helium ash accumulation in the case of the decrease in the pumping efficiency. Finally it is shown that the MHD sawteeth activity leads to the fusion power fluctuation of ± 20%, although it is helpful for the helium ash exhaust. (author)

  15. Measured Mass-Normalized Optical Cross Sections For Aerosolized Organophosphorus Chemical Warfare Simulants

    National Research Council Canada - National Science Library

    Gurton, Kristan P; Felton, Melvin; Dahmani, Rachid; Ligon, David

    2007-01-01

    We present newly measured results of an ongoing experimental program established to measure optical cross sections in the mid and long wave infrared for a variety of chemical and biologically based aerosols...

  16. The DACCIWA project: Dynamics-aerosol-chemistry-cloud interactions in West Africa

    Science.gov (United States)

    Knippertz, Peter

    2017-04-01

    This contribution provides an overview of the EU-funded DACCIWA (Dynamics-Aerosol-Chemistry-Cloud Interactions in West Africa) project. DACCIWA consists of 16 European and African research organisations and has strong links to universities, weather services and government organisations across West Africa. The project runs from 2010 to 2018 and is built around a major international field campaign in 2016. A key motivation for DACCIWA is the expected tripling of anthropogenic emissions in southern West Africa (SWA) between 2000 and 2030, whose impacts on human health, ecosystems, food security and the regional climate are largely unknown. An integrated assessment of this problem, which is mostly due to massive economic and population growth and urbanization, is challenging due to (a) a superposition of regional effects with global climate change, (b) a strong dependence on the variable West African monsoon, (c) incomplete scientific understanding of interactions between emissions, clouds, radiation, precipitation and regional circulations, and (d) a lack of observations. DACCIWA combines measurements in the field in SWA with extensive modelling activities and work on satellite data. In particular during the main DACCIWA field campaign in June-July 2016 high-quality observations of emissions, atmospheric composition and meteorological parameters were sampled. The campaign involved three research aircraft, three ground-based supersites, enhanced radiosonde launches, and intensive measurements at urban sites in Abidjan and Cotonou. These data have already been quality-controlled and will be freely available to the research community through a database at http://baobab.sedoo.fr/DACCIWA/ after the end of the project. The resulting benchmark dataset is currently combined with a wide range of modelling and satellite-based research activities that will ultimately allow (a) an assessment of the roles of relevant physical, chemical and biological processes, (b) an improvement

  17. First highlights of the Dynamics-Aerosol-Chemistry-Cloud Interactions in West Africa (DACCIWA) field campaigns

    Science.gov (United States)

    Liousse, C.; Knippertz, P.; Flamant, C.; Adon, J.; Akpo, A.; Annesi-Maesano, I.; Assamoi, E.; Baeza, A.; Julien, B.; Bedou, M.; Brooks, B. J.; Chiu, J. Y. C.; Chiron, C.; Coe, H.; Danuor, S.; Djossou, J.; Evans, M. J.; Fayomi, B.; Fink, A. H.; Galy-Lacaux, C.; Gardrat, E.; Jegede, O.; Kalthoff, N.; Kedote, M.; Keita, S.; Kouame, K.; Konare, A.; Leon, J. F.; Mari, C. H.; Lohou, F.; Roblou, L.; Schlager, H.; Schwarzenboeck, A.; Toure, E. N.; Veronique, Y.

    2016-12-01

    The EU-funded project DACCIWA (Dynamics-Aerosol-Chemistry-Cloud Interactions in West Africa) is investigating the relationship between weather, climate, air pollution and health in southern West Africa. The air over the coastal region of West Africa is a unique mixture of natural and anthropogenic gases, liquids and particles, emitted in an environment, in which multi-layer cloud decks frequently form. These exert a large influence on the local weather and climate, which has never been studied in detail over West Africa: this information is currently not included in the majority of weather and climate models. For the first time, the entire chain of impacts of natural and manmade emissions on the West African atmosphere was investigated in a coordinated field campaign. As part of this campaign, three research aircraft (Falcon 20, Twin Otter and ATR) based in Lomé (Togo) flew targeted 50 missions over West Africa from 27 June to 16 July 2016. In that campaign also, three highly instrumented measuring sites inland were set up with weather balloons launched several times a day across the region. The main objective was to build robust statistics of cloud properties in southern West Africa in different chemical landscapes (background state, ship/flaring emissions, polluted megacities, agricultural and forest areas, dust from the Sahel/Sahara). In addition, DACCIWA scientists working on measurements of urban emissions, air pollution, and health have set up four urban sites in Abidjan (Cote d'Ivoire) and Cotonou (Benin) focusing on main specific regional combustion sources (domestic fires, traffic and waste burning). Long-term measurements of gases and particles and census of hospital admissions for respiratory diseases were started in January 2015 and will continue until March 2017 to determine the links between human health and air pollution. Intensive measurement periods took place in July 2015, January 2016, and July 2016 (a final one is planned for January 2017) in

  18. Computer simulation of dynamic processes on accelerators

    International Nuclear Information System (INIS)

    Kol'ga, V.V.

    1979-01-01

    The problems of computer numerical investigation of motion of accelerated particles in accelerators and storages, an effect of different accelerator systems on the motion, determination of optimal characteristics of accelerated charged particle beams are considered. Various simulation representations are discussed which describe the accelerated particle dynamics, such as the enlarged particle method, the representation where a great number of discrete particle is substituted for a field of continuously distributed space charge, the method based on determination of averaged beam characteristics. The procedure is described of numerical studies involving the basic problems, viz. calculation of closed orbits, establishment of stability regions, investigation of resonance propagation determination of the phase stability region, evaluation of the space charge effect the problem of beam extraction. It is shown that most of such problems are reduced to solution of the Cauchy problem using a computer. The ballistic method which is applied to solution of the boundary value problem of beam extraction is considered. It is shown that introduction into the equation under study of additional members with the small positive regularization parameter is a general idea of the methods for regularization of noncorrect problems [ru

  19. Annual Report 1999 Environmental Dynamics and Simulation

    Energy Technology Data Exchange (ETDEWEB)

    NS Foster-Mills

    2000-06-28

    This annual report describes selected 1999 research accomplishments for the Environmental Dynamics and Simulation (ED and S) directorate, one of six research organizations in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). These accomplishments are representative of the different lines of research underway in the ED and S directorate. EMSL is one of US Department of Energy's (DOE) national scientific user facilities and is the centerpiece of DOE's commitment to providing world-class experimental, theoretical, and computational capabilities for solving the nation's environmental problems. Capabilities in the EMSL include over 100 major instrument systems for use by the resident research staff, their collaborators, and users of the EMSL. These capabilities are used to address the fundamental science that will be the basis for finding solutions to national environmental issues such as cleaning up contamianted areas at DOE sites across the country and developing green technologies that will reduce or eliminate future pollution production. The capabilities are also used to further the understanding of global climate change and environmental issues relevant to energy production and use and health effects resulting from exposure to contaminated environments.

  20. CFD simulation of aerosol delivery to a human lung via surface acoustic wave nebulization.

    Science.gov (United States)

    Yousefi, Morteza; Pourmehran, Oveis; Gorji-Bandpy, Mofid; Inthavong, Kiao; Yeo, Leslie; Tu, Jiyuan

    2017-12-01

    Administration of drug in the form of particles through inhalation is generally preferable in the treatment of respiratory disorders. Conventional inhalation therapy devices such as inhalers and nebulizers, nevertheless, suffer from low delivery efficiencies, wherein only a small fraction of the inhaled drug reaches the lower respiratory tract. This is primarily because these devices are not able to produce a sufficiently fine drug mist that has aerodynamic diameters on the order of a few microns. This study employs computational fluid dynamics to investigate the transport and deposition of the drug particles produced by a new aerosolization technique driven by surface acoustic waves (SAWs) into an in silico lung model geometrically reconstructed using computed tomography scanning. The particles generated by the SAW are released in different locations in a spacer chamber attached to a lung model extending from the mouth to the 6th generation of the lung bronchial tree. An Eulerian approach is used to solve the Navier-Stokes equations that govern the airflow within the respiratory tract, and a Lagrangian approach is adopted to track the particles, which are assumed to be spherical and inert. Due to the complexity of the lung geometry, the airflow patterns vary as it penetrates deeper into the lung. High inertia particles tend to deposit at locations where the geometry experiences a significant reduction in cross section. Our findings, nevertheless, show that the injection location can influence the delivery efficiency: Injection points close to the spacer centerline result in deeper penetration into the lung. Additionally, we found that the ratio of drug particles entering the right lung is significantly higher than the left lung, independent of the injection location. This is in good agreement with this fact that the most of airflow enters to the right lobes.

  1. On the response of Indian summer monsoon to aerosol forcing in CMIP5 model simulations

    Science.gov (United States)

    Sanap, S. D.; Pandithurai, G.; Manoj, M. G.

    2015-11-01

    The Indo-Gangetic plains (IGP), which hosts 1/7th of the world population, has undergone significant anomalous changes in hydrological cycle in recent decades. In present study, the role of aerosols in the precipitation changes over IGP region is investigated using Coupled Model Inter-comparison Project-5 (CMIP5) experiments with adequate representation of aerosols in state-of-the art climate models. The climatological sea surface temperature experiments are used to explore the relative impact of the aerosols. The diagnostic analysis on representation of aerosols and precipitation over Indian region was investigated in CMIP5 models. After the evaluation, multi-model ensemble was used for further analysis. It is revealed from the analysis that aerosol-forcing plays an important role in observed weakening of the monsoon circulation and decreased precipitation over the IGP region. The significant cooling of the continental Indian region (mainly IGP) caused by the aerosols leads to reduction in land sea temperature contrast, which further leads to weakening of monsoon overturning circulation and reduction in precipitation.

  2. A single-column particle-resolved model for simulating the vertical distribution of aerosol mixing state: WRF-PartMC-MOSAIC-SCM v1.0

    Science.gov (United States)

    Curtis, Jeffrey H.; Riemer, Nicole; West, Matthew

    2017-11-01

    The PartMC-MOSAIC particle-resolved aerosol model was previously developed to predict the aerosol mixing state as it evolves in the atmosphere. However, the modeling framework was limited to a zero-dimensional box model approach without resolving spatial gradients in aerosol concentrations. This paper presents the development of stochastic particle methods to simulate turbulent diffusion and dry deposition of aerosol particles in a vertical column within the planetary boundary layer. The new model, WRF-PartMC-MOSAIC-SCM, resolves the vertical distribution of aerosol mixing state. We verified the new algorithms with analytical solutions for idealized test cases and illustrate the capabilities with results from a 2-day urban scenario that shows the evolution of black carbon mixing state in a vertical column.

  3. Dynamic Simulation over Long Time Periods with 100% Solar Generation.

    Energy Technology Data Exchange (ETDEWEB)

    Concepcion, Ricky James [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Elliott, Ryan Thomas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-12-01

    This project aimed to identify the path forward for dynamic simulation tools to accommodate these needs by characterizing the properties of power systems (with high PV penetration), analyzing how these properties affect dynamic simulation software, and offering solutions for potential problems.

  4. System Design Description Salt Well Liquid Pumping Dynamic Simulation

    International Nuclear Information System (INIS)

    HARMSEN, R.W.

    1999-01-01

    The Salt Well Liquid (SWL) Pumping Dynamic Simulation used by the single-shell tank (SST) Interim Stabilization Project is described. A graphical dynamic simulation predicts SWL removal from 29 SSTs using an exponential function and unique time constant for each SST. Increasing quarterly efficiencies are applied to adjust the pumping rates during fiscal year 2000

  5. Aerosol modelling and validation during ESCOMPTE 2001

    Science.gov (United States)

    Cousin, F.; Liousse, C.; Cachier, H.; Bessagnet, B.; Guillaume, B.; Rosset, R.

    The ESCOMPTE 2001 programme (Atmospheric Research. 69(3-4) (2004) 241) has resulted in an exhaustive set of dynamical, radiative, gas and aerosol observations (surface and aircraft measurements). A previous paper (Atmospheric Research. (2004) in press) has dealt with dynamics and gas-phase chemistry. The present paper is an extension to aerosol formation, transport and evolution. To account for important loadings of primary and secondary aerosols and their transformation processes in the ESCOMPTE domain, the ORISAM aerosol module (Atmospheric Environment. 35 (2001) 4751) was implemented on-line in the air-quality Meso-NH-C model. Additional developments have been introduced in ORganic and Inorganic Spectral Aerosol Module (ORISAM) to improve the comparison between simulations and experimental surface and aircraft field data. This paper discusses this comparison for a simulation performed during one selected day, 24 June 2001, during the Intensive Observation Period IOP2b. Our work relies on BC and OCp emission inventories specifically developed for ESCOMPTE. This study confirms the need for a fine resolution aerosol inventory with spectral chemical speciation. BC levels are satisfactorily reproduced, thus validating our emission inventory and its processing through Meso-NH-C. However, comparisons for reactive species generally denote an underestimation of concentrations. Organic aerosol levels are rather well simulated though with a trend to underestimation in the afternoon. Inorganic aerosol species are underestimated for several reasons, some of them have been identified. For sulphates, primary emissions were introduced. Improvement was obtained too for modelled nitrate and ammonium levels after introducing heterogeneous chemistry. However, no modelling of terrigeneous particles is probably a major cause for nitrates and ammonium underestimations. Particle numbers and size distributions are well reproduced, but only in the submicrometer range. Our work points out

  6. Simulating the formation of carbonaceous aerosol in a European Megacity (Paris during the MEGAPOLI summer and winter campaigns

    Directory of Open Access Journals (Sweden)

    C. Fountoukis

    2016-03-01

    Full Text Available We use a three-dimensional regional chemical transport model (PMCAMx with high grid resolution and high-resolution emissions (4 × 4 km2 over the Paris greater area to simulate the formation of carbonaceous aerosol during a summer (July 2009 and a winter (January/February 2010 period as part of the MEGAPOLI (megacities: emissions, urban, regional, and global atmospheric pollution and climate effects, and Integrated tools for assessment and mitigation campaigns. Model predictions of carbonaceous aerosol are compared against Aerodyne aerosol mass spectrometer and black carbon (BC high time resolution measurements from three ground sites. PMCAMx predicts BC concentrations reasonably well reproducing the majority (70 % of the hourly data within a factor of two during both periods. The agreement for the summertime secondary organic aerosol (OA concentrations is also encouraging (mean bias = 0.1 µg m−3 during a photochemically intense period. The model tends to underpredict the summertime primary OA concentrations in the Paris greater area (by approximately 0.8 µg m−3 mainly due to missing primary OA emissions from cooking activities. The total cooking emissions are estimated to be approximately 80 mg d−1 per capita and have a distinct diurnal profile in which 50 % of the daily cooking OA is emitted during lunch time (12:00–14:00 LT and 20 % during dinner time (20:00–22:00 LT. Results also show a large underestimation of secondary OA in the Paris greater area during wintertime (mean bias =  −2.3 µg m−3 pointing towards a secondary OA formation process during low photochemical activity periods that is not simulated in the model.

  7. Quantifying Aerosol Delivery in Simulated Spontaneously Breathing Patients With Tracheostomy Using Different Humidification Systems With or Without Exhaled Humidity.

    Science.gov (United States)

    Ari, Arzu; Harwood, Robert; Sheard, Meryl; Alquaimi, Maher Mubarak; Alhamad, Bshayer; Fink, James B

    2016-05-01

    Aerosol and humidification therapy are used in long-term airway management of critically ill patients with a tracheostomy. The purpose of this study was to determine delivery efficiency of jet and mesh nebulizers combined with different humidification systems in a model of a spontaneously breathing tracheotomized adult with or without exhaled heated humidity. An in vitro model was constructed to simulate a spontaneously breathing adult (tidal volume, 400 mL; breathing frequency, 20 breaths/min; inspiratory-expiratory ratio, 1:2) with a tracheostomy using a teaching manikin attached to a test lung through a collecting filter (Vital Signs Respirgard II). Exhaled heat and humidity were simulated using a cascade humidifier set to deliver 37°C and >95% relative humidity. Albuterol sulfate (2.5 mg/3 mL) was administered with a jet nebulizer (AirLife Misty Max) operated at 10 L/min and a mesh nebulizer (Aeroneb Solo) using a heated pass-over humidifier, unheated large volume humidifier both at 40 L/min output and heat-and-moisture exchanger. Inhaled drug eluted from the filter was analyzed via spectrophotometry (276 nm). Delivery efficiency of the jet nebulizer was less than that of the mesh nebulizer under all conditions (P < .05). Aerosol delivery with each nebulizer was greatest on room air and lowest when heated humidifiers with higher flows were used. Exhaled humidity decreased drug delivery up to 44%. The jet nebulizer was less efficient than the mesh nebulizer in all conditions tested in this study. Aerosol deposition with each nebulizer was lowest with the heated humidifier with high flow. Exhaled humidity reduced inhaled dose of drug compared with a standard model with nonheated/nonhumidified exhalation. Further clinical research is warranted to understand the impact of exhaled humidity on aerosol drug delivery in spontaneously breathing patients with tracheostomy using different types of humidifiers. Copyright © 2016 by Daedalus Enterprises.

  8. Simulating the formation of carbonaceous aerosol in a European Megacity (Paris) during the MEGAPOLI summer and winter campaigns

    Science.gov (United States)

    Fountoukis, Christos; Megaritis, Athanasios G.; Skyllakou, Ksakousti; Charalampidis, Panagiotis E.; Denier van der Gon, Hugo A. C.; Crippa, Monica; Prévôt, André S. H.; Fachinger, Friederike; Wiedensohler, Alfred; Pilinis, Christodoulos; Pandis, Spyros N.

    2016-03-01

    We use a three-dimensional regional chemical transport model (PMCAMx) with high grid resolution and high-resolution emissions (4 × 4 km2) over the Paris greater area to simulate the formation of carbonaceous aerosol during a summer (July 2009) and a winter (January/February 2010) period as part of the MEGAPOLI (megacities: emissions, urban, regional, and global atmospheric pollution and climate effects, and Integrated tools for assessment and mitigation) campaigns. Model predictions of carbonaceous aerosol are compared against Aerodyne aerosol mass spectrometer and black carbon (BC) high time resolution measurements from three ground sites. PMCAMx predicts BC concentrations reasonably well reproducing the majority (70 %) of the hourly data within a factor of two during both periods. The agreement for the summertime secondary organic aerosol (OA) concentrations is also encouraging (mean bias = 0.1 µg m-3) during a photochemically intense period. The model tends to underpredict the summertime primary OA concentrations in the Paris greater area (by approximately 0.8 µg m-3) mainly due to missing primary OA emissions from cooking activities. The total cooking emissions are estimated to be approximately 80 mg d-1 per capita and have a distinct diurnal profile in which 50 % of the daily cooking OA is emitted during lunch time (12:00-14:00 LT) and 20 % during dinner time (20:00-22:00 LT). Results also show a large underestimation of secondary OA in the Paris greater area during wintertime (mean bias = -2.3 µg m-3) pointing towards a secondary OA formation process during low photochemical activity periods that is not simulated in the model.

  9. Improvements to the WRF-Chem 3.5.1 model for quasi-hemispheric simulations of aerosols and ozone in the Arctic

    Science.gov (United States)

    Marelle, Louis; Raut, Jean-Christophe; Law, Kathy S.; Berg, Larry K.; Fast, Jerome D.; Easter, Richard C.; Shrivastava, Manish; Thomas, Jennie L.

    2017-10-01

    In this study, the WRF-Chem regional model is updated to improve simulated short-lived pollutants (e.g., aerosols, ozone) in the Arctic. Specifically, we include in WRF-Chem 3.5.1 (with SAPRC-99 gas-phase chemistry and MOSAIC aerosols) (1) a correction to the sedimentation of aerosols, (2) dimethyl sulfide (DMS) oceanic emissions and gas-phase chemistry, (3) an improved representation of the dry deposition of trace gases over seasonal snow, and (4) an UV-albedo dependence on snow and ice cover for photolysis calculations. We also (5) correct the representation of surface temperatures over melting ice in the Noah Land Surface Model and (6) couple and further test the recent KF-CuP (Kain-Fritsch + Cumulus Potential) cumulus parameterization that includes the effect of cumulus clouds on aerosols and trace gases. The updated model is used to perform quasi-hemispheric simulations of aerosols and ozone, which are evaluated against surface measurements of black carbon (BC), sulfate, and ozone as well as airborne measurements of BC in the Arctic. The updated model shows significant improvements in terms of seasonal aerosol cycles at the surface and root mean square errors (RMSEs) for surface ozone, aerosols, and BC aloft, compared to the base version of the model and to previous large-scale evaluations of WRF-Chem in the Arctic. These improvements are mostly due to the inclusion of cumulus effects on aerosols and trace gases in KF-CuP (improved RMSE for surface BC and BC profiles, surface sulfate, and surface ozone), the improved surface temperatures over sea ice (surface ozone, BC, and sulfate), and the updated trace gas deposition and UV albedo over snow and ice (improved RMSE and correlation for surface ozone). DMS emissions and chemistry improve surface sulfate at all Arctic sites except Zeppelin, and correcting aerosol sedimentation has little influence on aerosols except in the upper troposphere.

  10. Radiative forcing by aerosols as derived from the AeroCom present-day and pre-industrial simulations

    Directory of Open Access Journals (Sweden)

    M. Schulz

    2006-01-01

    Full Text Available Nine different global models with detailed aerosol modules have independently produced instantaneous direct radiative forcing due to anthropogenic aerosols. The anthropogenic impact is derived from the difference of two model simulations with prescribed aerosol emissions, one for present-day and one for pre-industrial conditions. The difference in the solar energy budget at the top of the atmosphere (ToA yields a new harmonized estimate for the aerosol direct radiative forcing (RF under all-sky conditions. On a global annual basis RF is −0.22 Wm−2, ranging from +0.04 to −0.41 Wm−2, with a standard deviation of ±0.16 Wm−2. Anthropogenic nitrate and dust are not included in this estimate. No model shows a significant positive all-sky RF. The corresponding clear-sky RF is −0.68 Wm−2. The cloud-sky RF was derived based on all-sky and clear-sky RF and modelled cloud cover. It was significantly different from zero and ranged between −0.16 and +0.34 Wm−2. A sensitivity analysis shows that the total aerosol RF is influenced by considerable diversity in simulated residence times, mass extinction coefficients and most importantly forcing efficiencies (forcing per unit optical depth. The clear-sky forcing efficiency (forcing per unit optical depth has diversity comparable to that for the all-sky/ clear-sky forcing ratio. While the diversity in clear-sky forcing efficiency is impacted by factors such as aerosol absorption, size, and surface albedo, we can show that the all-sky/clear-sky forcing ratio is important because all-sky forcing estimates require proper representation of cloud fields and the correct relative altitude placement between absorbing aerosol and clouds. The analysis of the sulphate RF shows that long sulphate residence times are compensated by low mass extinction coefficients and vice versa. This is explained by more sulphate particle humidity growth and thus higher extinction in those models where short-lived sulphate

  11. Dual Quaternion Variational Integrator for Rigid Body Dynamic Simulation

    OpenAIRE

    Xu, Jiafeng; Halse, Karl Henning

    2016-01-01

    In rigid body dynamic simulations, often the algorithm is required to deal with general situations where both reference point and inertia matrix are arbitrarily de- fined. We introduce a novel Lie group variational integrator using dual quaternion for simulating rigid body dynamics in all six degrees of freedom. Dual quaternion is used to represent rigid body kinematics and one-step Lie group method is used to derive dynamic equations. The combination of these two becomes the first Lie group ...

  12. Impacts of Aerosol Direct Effects on the South Asian climate: Assessment of Radiative Feedback Processes Using Model Simulations and Satellite/surface Measurements

    Science.gov (United States)

    Wang, S.; Gautam, R.; Lau, W. K.; Tsay, S.; Sun, W.; Kim, K.; Chern, J.; Colarco, P. R.; Hsu, N. C.; Lin, N.

    2011-12-01

    Current assessment of aerosol radiative effect is hindered by our incomplete knowledge of aerosol optical properties, especially absorption, and our current inability to quantify physical and microphysical processes. In this research, we investigate direct aerosol radiative effect over heavy aerosol loading areas (e.g., Indo-Gangetic Plains, South/East Asia) and its feedbacks on the South Asian climate during the pre-monsoon season (March-June) using the Purdue Regional Climate Model (PRCM) with prescribed aerosol data derived by the NASA Goddard Earth Observing System Model (GEOS-5). Our modeling domain covers South and East Asia (60-140E and 0-50N) with spatial resolutions of 45 km in horizontal and 28 layers in vertical. The model is integrated from 15 February to 30 June 2008 continuously without nudging (i.e., only forced by initial/boundary conditions). Two numerical experiments are conducted with and without the aerosol-radiation effects. Both simulations are successful in reproducing the synoptic patterns on seasonal-to-interannual time scales and capturing a pre-monsoon feature of the northward rainfall propagation over Indian region in early June which shown in Tropical Rainfall Measuring Mission (TRMM) observation. Preliminary result suggests aerosol-radiation interactions mainly alter surface-atmosphere energetics and further result in an adjustment of the vertical temperature distribution in lower atmosphere (below 700 hPa). The modifications of temperature and associated rainfall and circulation feedbacks on the regional climate will be discussed in the presentation. In addition to modeling study, we will also present the most recent results on aerosol properties, regional aerosol absorption, and radiative forcing estimation based on NASA's operational satellite and ground-based remote sensing. Observational results show spatial gradients in aerosol loading and solar absorption accounting over Indo-Gangetic Plains during the pre-monsoon season. The

  13. Analyses of turbulent flow fields and aerosol dynamics of diesel engine exhaust inside two dilution sampling tunnels using the CTAG model.

    Science.gov (United States)

    Wang, Yan Jason; Yang, Bo; Lipsky, Eric M; Robinson, Allen L; Zhang, K Max

    2013-01-15

    Experimental results from laboratory emission testing have indicated that particulate emission measurements are sensitive to the dilution process of exhaust using fabricated dilution systems. In this paper, we first categorize the dilution parameters into two groups: (1) aerodynamics (e.g., mixing types, mixing enhancers, dilution ratios, residence time); and (2) mixture properties (e.g., temperature, relative humidity, particle size distributions of both raw exhaust and dilution gas). Then we employ the Comprehensive Turbulent Aerosol Dynamics and Gas Chemistry (CTAG) model to investigate the effects of those parameters on a set of particulate emission measurements comparing two dilution tunnels, i.e., a T-mixing lab dilution tunnel and a portable field dilution tunnel with a type of coaxial mixing. The turbulent flow fields and aerosol dynamics of particles are simulated inside two dilution tunnels. Particle size distributions under various dilution conditions predicted by CTAG are evaluated against the experimental data. It is found that in the area adjacent to the injection of exhaust, turbulence plays a crucial role in mixing the exhaust with the dilution air, and the strength of nucleation dominates the level of particle number concentrations. Further downstream, nucleation terminates and the growth of particles by condensation and coagulation continues. Sensitivity studies reveal that a potential unifying parameter for aerodynamics, i.e., the dilution rate of exhaust, plays an important role in new particle formation. The T-mixing lab tunnel tends to favor the nucleation due to a larger dilution rate of the exhaust than the coaxial mixing field tunnel. Our study indicates that numerical simulation tools can be potentially utilized to develop strategies to reduce the uncertainties associated with dilution samplings of emission sources.

  14. A note on simulation and dynamical hierarchies

    Energy Technology Data Exchange (ETDEWEB)

    Rasmussen, S.; Barrett, C.L. [Los Alamos National Lab., NM (United States)]|[Santa Fe Institute, Sante Fe, NM (United States); Baas, N.A. [Trondheim Univ. (Norway). Dept. of Mathematical Sciences; Olesen, M.W. [Los Alamos National Lab., NM (United States)

    1996-02-22

    This paper summarizes some of the problems associated with the generation of higher order emergent structures in formal dynamical systems as well as some of the formal properties of dynamical systems capable of generating higher order structures.

  15. Information Content of Aerosol Retrievals in the Sunglint Region

    Science.gov (United States)

    Ottaviani, M.; Knobelspiesse, K.; Cairns, B.; Mishchenko, M.

    2013-01-01

    We exploit quantitative metrics to investigate the information content in retrievals of atmospheric aerosol parameters (with a focus on single-scattering albedo), contained in multi-angle and multi-spectral measurements with sufficient dynamical range in the sunglint region. The simulations are performed for two classes of maritime aerosols with optical and microphysical properties compiled from measurements of the Aerosol Robotic Network. The information content is assessed using the inverse formalism and is compared to that deriving from observations not affected by sunglint. We find that there indeed is additional information in measurements containing sunglint, not just for single-scattering albedo, but also for aerosol optical thickness and the complex refractive index of the fine aerosol size mode, although the amount of additional information varies with aerosol type.

  16. The dynamical core, physical parameterizations, and basic simulation characteristics of the atmospheric component AM3 of the GFDL global coupled model CM3

    Science.gov (United States)

    Donner, L.J.; Wyman, B.L.; Hemler, R.S.; Horowitz, L.W.; Ming, Y.; Zhao, M.; Golaz, J.-C.; Ginoux, P.; Lin, S.-J.; Schwarzkopf, M.D.; Austin, J.; Alaka, G.; Cooke, W.F.; Delworth, T.L.; Freidenreich, S.M.; Gordon, C.T.; Griffies, S.M.; Held, I.M.; Hurlin, W.J.; Klein, S.A.; Knutson, T.R.; Langenhorst, A.R.; Lee, H.-C.; Lin, Y.; Magi, B.I.; Malyshev, S.L.; Milly, P.C.D.; Naik, V.; Nath, M.J.; Pincus, R.; Ploshay, J.J.; Ramaswamy, V.; Seman, C.J.; Shevliakova, E.; Sirutis, J.J.; Stern, W.F.; Stouffer, R.J.; Wilson, R.J.; Winton, M.; Wittenberg, A.T.; Zeng, F.

    2011-01-01

    The Geophysical Fluid Dynamics Laboratory (GFDL) has developed a coupled general circulation model (CM3) for the atmosphere, oceans, land, and sea ice. The goal of CM3 is to address emerging issues in climate change, including aerosol-cloud interactions, chemistry-climate interactions, and coupling between the troposphere and stratosphere. The model is also designed to serve as the physical system component of earth system models and models for decadal prediction in the near-term future-for example, through improved simulations in tropical land precipitation relative to earlier-generation GFDL models. This paper describes the dynamical core, physical parameterizations, and basic simulation characteristics of the atmospheric component (AM3) of this model. Relative to GFDL AM2, AM3 includes new treatments of deep and shallow cumulus convection, cloud droplet activation by aerosols, subgrid variability of stratiform vertical velocities for droplet activation, and atmospheric chemistry driven by emissions with advective, convective, and turbulent transport. AM3 employs a cubed-sphere implementation of a finite-volume dynamical core and is coupled to LM3, a new land model with ecosystem dynamics and hydrology. Its horizontal resolution is approximately 200 km, and its vertical resolution ranges approximately from 70 m near the earth's surface to 1 to 1.5 km near the tropopause and 3 to 4 km in much of the stratosphere. Most basic circulation features in AM3 are simulated as realistically, or more so, as in AM2. In particular, dry biases have been reduced over South America. In coupled mode, the simulation of Arctic sea ice concentration has improved. AM3 aerosol optical depths, scattering properties, and surface clear-sky downward shortwave radiation are more realistic than in AM2. The simulation of marine stratocumulus decks remains problematic, as in AM2. The most intense 0.2% of precipitation rates occur less frequently in AM3 than observed. The last two decades of

  17. Estimated SAGE II ozone mixing ratios in early 1993 and comparisons with Stratospheric Photochemistry, Aerosols and Dynamic Expedition measurements

    Science.gov (United States)

    Yue, G. K.; Veiga, R. E.; Poole, L. R.; Zawodny, J. M.; Proffitt, M. H.

    1994-01-01

    An empirical time-series model for estimating ozone mixing ratios based on Stratospheric Aerosols and Gas Experiment II (SAGE II) monthly mean ozone data for the period October 1984 through June 1991 has been developed. The modeling results for ozone mixing ratios in the 10- to 30- km region in early months of 1993 are presented. In situ ozone profiles obtained by a dual-beam UV-absorption ozone photometer during the Stratospheric Photochemistry, Aerosols and Dynamics Expedition (SPADE) campaign, May 1-14, 1993, are compared with the model results. With the exception of two profiles at altitudes below 16 km, ozone mixing ratios derived by the model and measured by the ozone photometer are in relatively good agreement within their individual uncertainties. The identified discrepancies in the two profiles are discussed.

  18. Direct radiative forcing due to aerosols in Asia during March 2002.

    Science.gov (United States)

    Park, Soon-Ung; Jeong, Jaein I

    2008-12-15

    The Asian dust aerosol model (ADAM) and the aerosol dynamic model including the gas-aerosol interaction processes together with the Column Radiation Model (CRM) of Community Climate Model 3 and the output of the fifth generation of meso-scale model (MM5) in a grid 60 x 60 km2 in the Asian domain (70-150E, Equator-50N) have been employed to estimate direct radiative forcing of the Asian dust and the anthropogenic aerosols including the BC, OC, secondary inorganic aerosol (SIA), mixed type aerosol (dust+BC+OC+SIA) and sea salt aerosols at the surface, the top of atmosphere (TOA) and in the atmosphere for the period of 1-31 March 2002 during which a severe Asian dust event has been occurred in the model domain. The results indicate that the ADAM model and the aerosol dynamic model simulate quite well the spatial and temporal distributions of the mass concentration of aerosols with the R2 value of more than 0.7. The estimated mean total column aerosol mass in the analysis domain for the whole period is found to be about 78 mg m(-2), of which 66% and 34% are, respectively, contributed by the Asian dust aerosol and all the other anthropogenic aerosols. However, the direct radiative forcing contributed by the Asian dust aerosol is about 22% of the mean radiative forcing at the surface (-6.8 W m(-2)), about 31% at the top of atmosphere (-2.9 W m(-2)) and about 13% in the atmosphere (3.8 W m(-2)), suggesting relatively inefficient contribution of the Asian dust aerosol on the direct radiative forcing compared to the anthropogenic aerosols. The aerosol direct radiative forcing at the surface is mainly contributed by the mixed type aerosol (30%) and the SIA aerosol (25%) while at the top of atmosphere it is mainly contributed by the SIA aerosol (43%) and the Asian dust aerosol (31%) with positively (warming) contributed by BC and mixed type aerosols. The atmosphere is warmed mainly by the mixed type aerosol (55%) and the BC aerosol (26%). However, the largest radiative

  19. Direct radiative forcing due to aerosols in Asia during March 2002

    International Nuclear Information System (INIS)

    Park, Soon-Ung; Jeong, Jaein I.

    2008-01-01

    The Asian dust aerosol model (ADAM) and the aerosol dynamic model including the gas-aerosol interaction processes together with the Column Radiation Model (CRM) of Community Climate Model 3 and the output of the fifth generation of meso-scale model (MM5) in a grid 60 x 60 km 2 in the Asian domain (70-150E, Equator-50N) have been employed to estimate direct radiative forcing of the Asian dust and the anthropogenic aerosols including the BC, OC, secondary inorganic aerosol (SIA), mixed type aerosol (dust + BC + OC + SIA) and sea salt aerosols at the surface, the top of atmosphere (TOA) and in the atmosphere for the period of 1-31 March 2002 during which a severe Asian dust event has been occurred in the model domain. The results indicate that the ADAM model and the aerosol dynamic model simulate quite well the spatial and temporal distributions of the mass concentration of aerosols with the R 2 value of more than 0.7. The estimated mean total column aerosol mass in the analysis domain for the whole period is found to be about 78 mg m -2 , of which 66% and 34% are, respectively, contributed by the Asian dust aerosol and all the other anthropogenic aerosols. However, the direct radiative forcing contributed by the Asian dust aerosol is about 22% of the mean radiative forcing at the surface (- 6.8 W m -2 ), about 31% at the top of atmosphere (- 2.9 W m -2 ) and about 13% in the atmosphere (3.8 W m -2 ), suggesting relatively inefficient contribution of the Asian dust aerosol on the direct radiative forcing compared to the anthropogenic aerosols. The aerosol direct radiative forcing at the surface is mainly contributed by the mixed type aerosol (30%) and the SIA aerosol (25%) while at the top of atmosphere it is mainly contributed by the SIA aerosol (43%) and the Asian dust aerosol (31%) with positively (warming) contributed by BC and mixed type aerosols. The atmosphere is warmed mainly by the mixed type aerosol (55%) and the BC aerosol (26%). However, the largest

  20. Surface Dynamic Process Simulation with the Use of Cellular Automata

    International Nuclear Information System (INIS)

    Adamska-Szatko, M.; Bala, J.

    2010-01-01

    Cellular automata are known for many applications, especially for physical and biological simulations. Universal cellular automata can be used for modelling complex natural phenomena. The paper presents simulation of surface dynamic process. Simulation uses 2-dimensional cellular automata algorithm. Modelling and visualisation were created by in-house developed software with standard OpenGL graphic library. (authors)

  1. High tech supply chain simulation based on dynamical systems model

    NARCIS (Netherlands)

    Yuan, X.; Ashayeri, J.

    2013-01-01

    During the last 45 years, system dynamics as a continuous type of simulation has been used for simulating various problems, ranging from economic to engineering and managerial when limited (historical) information is available. Control theory is another alternative for continuous simulation that

  2. Dry Deposition, Surface Production and Dynamics of Aerosols in the Marine Boundary Layer

    DEFF Research Database (Denmark)

    Fairall, C.W.; Larsen, Søren Ejling

    1984-01-01

    A model of downward aerosol panicle flux characterized by dry deposition velocity, Vd, due to Slinn and Slinn (1980) is generalized to the case of nonzero surface concentration (absorbing surface with a surface source). A more general expression for the flux at some reference height is developed ...... produced as droplets at the surface and ‘continental’ background aerosols brought into the boundary layer at the top by entrainment and gravitational settling. Estimates of Si are provided....

  3. A new sampler for simulating aerosol deposition in the respiratory tract

    International Nuclear Information System (INIS)

    Li Dehong; Zhuo Weihai; Yi Yanling; Chen Bo; Liu Haikuan

    2008-01-01

    For estimation of the deposition fractions of radon progeny in different regions of the respiratory tract, a new sampler consisting of three different configurations of sampling heads was developed. The deposition fractions of aerosols on the wire screens inside the sampling heads were calculated with the fan model of filtration theory. The deposition fractions of aerosols in different regions of the respiratory tract were calculated with the lung dose evaluation program (LUDEP) developed by National Radiological Protection Board (NRPB) as references. In general indoor and mine environments, the deviation between the deposition fractions of attached aerosol on the wire screens designed in this study and its reference values in the respiratory tract is less than 5%. It is possible to accurately estimate the deposition fractions of radon progeny in different regions of the respiratory tract through mimic measurements of radon progeny collected with the new sampler. (authors)

  4. Real time simulation method for fast breeder reactors dynamics

    International Nuclear Information System (INIS)

    Miki, Tetsushi; Mineo, Yoshiyuki; Ogino, Takamichi; Kishida, Koji; Furuichi, Kenji.

    1985-01-01

    The development of multi-purpose real time simulator models with suitable plant dynamics was made; these models can be used not only in training operators but also in designing control systems, operation sequences and many other items which must be studied for the development of new type reactors. The prototype fast breeder reactor ''Monju'' is taken as an example. Analysis is made on various factors affecting the accuracy and computer load of its dynamic simulation. A method is presented which determines the optimum number of nodes in distributed systems and time steps. The oscillations due to the numerical instability are observed in the dynamic simulation of evaporators with a small number of nodes, and a method to cancel these oscillations is proposed. It has been verified through the development of plant dynamics simulation codes that these methods can provide efficient real time dynamics models of fast breeder reactors. (author)

  5. Describing the direct and indirect radiative effects of atmospheric aerosols over Europe by using coupled meteorology-chemistry simulations: a contribution from the AQMEII-Phase II exercise

    Science.gov (United States)

    Jimenez-Guerrero, Pedro; Balzarini, Alessandra; Baró, Rocío; Curci, Gabriele; Forkel, Renate; Hirtl, Marcus; Honzak, Luka; Langer, Matthias; Pérez, Juan L.; Pirovano, Guido; San José, Roberto; Tuccella, Paolo; Werhahn, Johannes; Zabkar, Rahela

    2014-05-01

    The study of the response of the aerosol levels in the atmosphere to a changing climate and how this affects the radiative budget of the Earth (direct, semi-direct and indirect effects) is an essential topic to build confidence on climate science, since these feedbacks involve the largest uncertainties nowadays. Air quality-climate interactions (AQCI) are, therefore, a key, but uncertain contributor to the anthropogenic forcing that remains poorly understood. To build confidence in the AQCI studies, regional-scale integrated meteorology-atmospheric chemistry models (i.e., models with on-line chemistry) that include detailed treatment of aerosol life cycle and aerosol impacts on radiation (direct effects) and clouds (indirect effects) are in demand. In this context, the main objective of this contribution is the study and definition of the uncertainties in the climate-chemistry-aerosol-cloud-radiation system associated to the direct radiative forcing and the indirect effect caused by aerosols over Europe, using an ensemble of fully-coupled meteorology-chemistry model simulations with the WRF-Chem model run under the umbrella of AQMEII-Phase 2 international initiative. Simulations were performed for Europe for the entire year 2010. According to the common simulation strategy, the year was simulated as a sequence of 2-day time slices. For better comparability, the seven groups applied the same grid spacing of 23 km and shared common processing of initial and boundary conditions as well as anthropogenic and fire emissions. With exception of a simulation with different cloud microphysics, identical physics options were chosen while the chemistry options were varied. Two model set-ups will be considered here: one sub-ensemble of simulations not taking into account any aerosol feedbacks (the baseline case) and another sub-ensemble of simulations which differs from the former by the inclusion of aerosol-radiation feedback. The existing differences for meteorological

  6. Design of a new multi-phase experimental simulation chamber for atmospheric photosmog, aerosol and cloud chemistry research

    Directory of Open Access Journals (Sweden)

    J. Wang

    2011-11-01

    Full Text Available A new simulation chamber has been built at the Interuniversitary Laboratory of Atmospheric Systems (LISA. The CESAM chamber (French acronym for Experimental Multiphasic Atmospheric Simulation Chamber is designed to allow research in multiphase atmospheric (photo- chemistry which involves both gas phase and condensed phase processes including aerosol and cloud chemistry. CESAM has the potential to carry out variable temperature and pressure experiments under a very realistic artificial solar irradiation. It consists of a 4.2 m3 stainless steel vessel equipped with three high pressure xenon arc lamps which provides a controlled and steady environment. Initial characterization results, all carried out at 290–297 K under dry conditions, concerning lighting homogeneity, mixing efficiency, ozone lifetime, radical sources, NOy wall reactivity, particle loss rates, background PM, aerosol formation and cloud generation are given. Photolysis frequencies of NO2 and O3 related to chamber radiation system were found equal to (4.2 × 10−3 s−1 for JNO2 and (1.4 × 10−5 s−1 for JO1D which is comparable to the solar radiation in the boundary layer. An auxiliary mechanism describing NOy wall reactions has been developed. Its inclusion in the Master Chemical Mechanism allowed us to adequately model the results of experiments on the photo-oxidation of propene-NOx-Air mixtures. Aerosol yields for the α-pinene + O3 system chosen as a reference were determined and found in good agreement with previous studies. Particle lifetime in the chamber ranges from 10 h to 4 days depending on particle size distribution which indicates that the chamber can provide high quality data on aerosol aging processes and their effects. Being evacuable, it is possible to generate in this new chamber

  7. Simulations of NLC formation using a microphysical model driven by three-dimensional dynamics

    Science.gov (United States)

    Kirsch, Annekatrin; Becker, Erich; Rapp, Markus; Megner, Linda; Wilms, Henrike

    2014-05-01

    Noctilucent clouds (NLCs) represent an optical phenomenon occurring in the polar summer mesopause region. These clouds have been known since the late 19th century. Current physical understanding of NLCs is based on numerous observational and theoretical studies, in recent years especially observations from satellites and by lidars from ground. Theoretical studies based on numerical models that simulate NLCs with the underlying microphysical processes are uncommon. Up to date no three-dimensional numerical simulations of NLCs exist that take all relevant dynamical scales into account, i.e., from the planetary scale down to gravity waves and turbulence. Rather, modeling is usually restricted to certain flow regimes. In this study we make a more rigorous attempt and simulate NLC formation in the environment of the general circulation of the mesopause region by explicitly including gravity waves motions. For this purpose we couple the Community Aerosol and Radiation Model for Atmosphere (CARMA) to gravity-wave resolving dynamical fields simulated beforehand with the Kuehlungsborn Mechanistic Circulation Model (KMCM). In our case, the KMCM is run with a horizontal resolution of T120 which corresponds to a minimum horizontal wavelength of 350 km. This restriction causes the resolved gravity waves to be somewhat biased to larger scales. The simulated general circulation is dynamically controlled by these waves in a self-consitent fashion and provides realistic temperatures and wind-fields for July conditions. Assuming a water vapor mixing ratio profile in agreement with current observations results in reasonable supersaturations of up to 100. In a first step, CARMA is applied to a horizontal section covering the Northern hemisphere. The vertical resolution is 120 levels ranging from 72 to 101 km. In this paper we will present initial results of this coupled dynamical microphysical model focussing on the interaction of waves and turbulent diffusion with NLC-microphysics.

  8. Ensemble simulations with discrete classical dynamics

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2013-01-01

    For discrete classical Molecular dynamics (MD) obtained by the "Verlet" algorithm (VA) with the time increment $h$ there exist a shadow Hamiltonian $\\tilde{H}$ with energy $\\tilde{E}(h)$, for which the discrete particle positions lie on the analytic trajectories for $\\tilde{H}$. $\\tilde......{E}(h)$ is employed to determine the relation with the corresponding energy, $E$ for the analytic dynamics with $h=0$ and the zero-order estimate $E_0(h)$ of the energy for discrete dynamics, appearing in the literature for MD with VA. We derive a corresponding time reversible VA algorithm for canonical dynamics...

  9. Adjoint sensitivity of global cloud droplet number to aerosol and dynamical parameters

    Directory of Open Access Journals (Sweden)

    V. A. Karydis

    2012-10-01

    Full Text Available We present the development of the adjoint of a comprehensive cloud droplet formation parameterization for use in aerosol-cloud-climate interaction studies. The adjoint efficiently and accurately calculates the sensitivity of cloud droplet number concentration (CDNC to all parameterization inputs (e.g., updraft velocity, water uptake coefficient, aerosol number and hygroscopicity with a single execution. The adjoint is then integrated within three dimensional (3-D aerosol modeling frameworks to quantify the sensitivity of CDNC formation globally to each parameter. Sensitivities are computed for year-long executions of the NASA Global Modeling Initiative (GMI Chemical Transport Model (CTM, using wind fields computed with the Goddard Institute for Space Studies (GISS Global Circulation Model (GCM II', and the GEOS-Chem CTM, driven by meteorological input from the Goddard Earth Observing System (GEOS of the NASA Global Modeling and Assimilation Office (GMAO. We find that over polluted (pristine areas, CDNC is more sensitive to updraft velocity and uptake coefficient (aerosol number and hygroscopicity. Over the oceans of the Northern Hemisphere, addition of anthropogenic or biomass burning aerosol is predicted to increase CDNC in contrast to coarse-mode sea salt which tends to decrease CDNC. Over the Southern Oceans, CDNC is most sensitive to sea salt, which is the main aerosol component of the region. Globally, CDNC is predicted to be less sensitive to changes in the hygroscopicity of the aerosols than in their concentration with the exception of dust where CDNC is very sensitive to particle hydrophilicity over arid areas. Regionally, the sensitivities differ considerably between the two frameworks and quantitatively reveal why the models differ considerably in their indirect forcing estimates.

  10. Kinematics and dynamics analysis of a novel serial-parallel dynamic simulator

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Bo; Zhang, Lian Dong; Yu, Jingjing [Parallel Robot and Mechatronic System Laboratory of Hebei Province, Yanshan University, Qinhuangdao, Hebei (China)

    2016-11-15

    A serial-parallel dynamics simulator based on serial-parallel manipulator is proposed. According to the dynamics simulator motion requirement, the proposed serial-parallel dynamics simulator formed by 3-RRS (active revolute joint-revolute joint-spherical joint) and 3-SPR (Spherical joint-active prismatic joint-revolute joint) PMs adopts the outer and inner layout. By integrating the kinematics, constraint and coupling information of the 3-RRS and 3-SPR PMs into the serial-parallel manipulator, the inverse Jacobian matrix, velocity, and acceleration of the serial-parallel dynamics simulator are studied. Based on the principle of virtual work and the kinematics model, the inverse dynamic model is established. Finally, the workspace of the (3-RRS)+(3-SPR) dynamics simulator is constructed.

  11. Kinematics and dynamics analysis of a novel serial-parallel dynamic simulator

    International Nuclear Information System (INIS)

    Hu, Bo; Zhang, Lian Dong; Yu, Jingjing

    2016-01-01

    A serial-parallel dynamics simulator based on serial-parallel manipulator is proposed. According to the dynamics simulator motion requirement, the proposed serial-parallel dynamics simulator formed by 3-RRS (active revolute joint-revolute joint-spherical joint) and 3-SPR (Spherical joint-active prismatic joint-revolute joint) PMs adopts the outer and inner layout. By integrating the kinematics, constraint and coupling information of the 3-RRS and 3-SPR PMs into the serial-parallel manipulator, the inverse Jacobian matrix, velocity, and acceleration of the serial-parallel dynamics simulator are studied. Based on the principle of virtual work and the kinematics model, the inverse dynamic model is established. Finally, the workspace of the (3-RRS)+(3-SPR) dynamics simulator is constructed

  12. Development Of Dynamic Probabilistic Safety Assessment: The Accident Dynamic Simulator (ADS) Tool

    International Nuclear Information System (INIS)

    Chang, Y.H.; Mosleh, A.; Dang, V.N.

    2003-01-01

    The development of a dynamic methodology for Probabilistic Safety Assessment (PSA) addresses the complex interactions between the behaviour of technical systems and personnel response in the evolution of accident scenarios. This paper introduces the discrete dynamic event tree, a framework for dynamic PSA, and its implementation in the Accident Dynamic Simulator (ADS) tool. Dynamic event tree tools generate and quantify accident scenarios through coupled simulation models of the plant physical processes, its automatic systems, the equipment reliability, and the human response. The current research on the framework, the ADS tool, and on Human Reliability Analysis issues within dynamic PSA, is discussed. (author)

  13. Development Of Dynamic Probabilistic Safety Assessment: The Accident Dynamic Simulator (ADS) Tool

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Y.H.; Mosleh, A.; Dang, V.N

    2003-03-01

    The development of a dynamic methodology for Probabilistic Safety Assessment (PSA) addresses the complex interactions between the behaviour of technical systems and personnel response in the evolution of accident scenarios. This paper introduces the discrete dynamic event tree, a framework for dynamic PSA, and its implementation in the Accident Dynamic Simulator (ADS) tool. Dynamic event tree tools generate and quantify accident scenarios through coupled simulation models of the plant physical processes, its automatic systems, the equipment reliability, and the human response. The current research on the framework, the ADS tool, and on Human Reliability Analysis issues within dynamic PSA, is discussed. (author)

  14. Dynamic fault simulation of wind turbines using commercial simulation tools

    DEFF Research Database (Denmark)

    Lund, Torsten; Eek, Jarle; Uski, Sanna

    2005-01-01

    This paper compares the commercial simulation tools: PSCAD/EMTDC, PowerFactory, SIMPOW and PSS/E for analysing fault sequences defined in the Danish grid code requirements for wind turbines connected to a voltage level below 100 kV. Both symmetrical and unsymmetrical faults are analysed. The devi......This paper compares the commercial simulation tools: PSCAD/EMTDC, PowerFactory, SIMPOW and PSS/E for analysing fault sequences defined in the Danish grid code requirements for wind turbines connected to a voltage level below 100 kV. Both symmetrical and unsymmetrical faults are analysed....... The deviations and the reasons for the deviations between the tools are stated. The simulation models are imple-mented using the built-in library components of the simulation tools with exception of the mechanical drive-train model, which had to be user-modeled in PowerFactory and PSS/E....

  15. Simulations of organic aerosol concentrations in Mexico City using the WRF-CHEM model during the MCMA-2006/MILAGRO campaign

    Directory of Open Access Journals (Sweden)

    G. Li

    2011-04-01

    Full Text Available Organic aerosol concentrations are simulated using the WRF-CHEM model in Mexico City during the period from 24 to 29 March in association with the MILAGRO-2006 campaign. Two approaches are employed to predict the variation and spatial distribution of the organic aerosol concentrations: (1 a traditional 2-product secondary organic aerosol (SOA model with non-volatile primary organic aerosols (POA; (2 a non-traditional SOA model including the volatility basis-set modeling method in which primary organic components are assumed to be semi-volatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The MCMA (Mexico City Metropolitan Area 2006 official emission inventory is used in simulations and the POA emissions are modified and distributed by volatility based on dilution experiments for the non-traditional SOA model. The model results are compared to the Aerosol Mass Spectrometry (AMS observations analyzed using the Positive Matrix Factorization (PMF technique at an urban background site (T0 and a suburban background site (T1 in Mexico City. The traditional SOA model frequently underestimates the observed POA concentrations during rush hours and overestimates the observations in the rest of the time in the city. The model also substantially underestimates the observed SOA concentrations, particularly during daytime, and only produces 21% and 25% of the observed SOA mass in the suburban and urban area, respectively. The non-traditional SOA model performs well in simulating the POA variation, but still overestimates during daytime in the urban area. The SOA simulations are significantly improved in the non-traditional SOA model compared to the traditional SOA model and the SOA production is increased by more than 100% in the city. However, the underestimation during daytime is still salient in the urban area and the non-traditional model also fails to reproduce the high level of SOA concentrations in the

  16. Study on the propagation properties of laser in aerosol based on Monte Carlo simulation

    Science.gov (United States)

    Leng, Kun; Wu, Wenyuan; Zhang, Xi; Gong, Yanchun; Yang, Yuntao

    2018-02-01

    When laser propagate in the atmosphere, due to aerosol scattering and absorption, laser energy will continue to decline, affecting the effectiveness of the laser effect. Based on the Monte Carlo method, the relationship between the photon spatial energy distributions of the laser wavelengths of 10.6μm in marine, sand-type, water-soluble and soot aerosols ,and the propagation distance, visibility and the divergence angle were studied. The results show that for 10.6μm laser, the maximum number of attenuation of photons arriving at the receiving plane is sand-type aerosol, the minimal attenuation is water soluble aerosol; as the propagation distance increases, the number of photons arriving at the receiving plane decreases; as the visibility increases, the number of photons arriving at the receiving plane increases rapidly and then stabilizes; in the above cases, the photon energy distribution does not deviated from the Gaussian distribution; as the divergence angle increases, the number of photons arriving at the receiving plane is almost unchanged, but the photon energy distribution gradually deviates from the Gaussian distribution.

  17. Simulation of size-dependent aerosol deposition in a realistic model of the upper human airways

    NARCIS (Netherlands)

    Frederix, E.M.A.; Kuczaj, Arkadiusz K.; Nordlund, Markus; Belka, M.; Lizal, F.; Elcner, J.; Jicha, M.; Geurts, Bernardus J.

    An Eulerian internally mixed aerosol model is used for predictions of deposition inside a realistic cast of the human upper airways. The model, formulated in the multi-species and compressible framework, is solved using the sectional discretization of the droplet size distribution function to

  18. Characterize Aerosols from MODIS MISR OMI MERRA-2: Dynamic Image Browse Perspective

    Science.gov (United States)

    Wei, Jennifer; Yang, Wenli; Albayrak, Arif; Zhao, Peisheng; Zeng, Jian; Shen, Suhung; Johnson, James; Kempler, Steve

    2016-01-01

    Among the known atmospheric constituents, aerosols still represent the greatest uncertainty in climate research. To understand the uncertainty is to bring altogether of observational (in-situ and remote sensing) and modeling datasets and inter-compare them synergistically for a wide variety of applications that can bring far-reaching benefits to the science community and the broader society. These benefits can best be achieved if these earth science data (satellite and modeling) are well utilized and interpreted. Unfortunately, this is not always the case, despite the abundance and relative maturity of numerous satellite-borne sensors routinely measure aerosols. There is often disagreement between similar aerosol parameters retrieved from different sensors, leaving users confused as to which sensors to trust for answering important science questions about the distribution, properties, and impacts of aerosols. NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) have developed a new visualization service (NASA Level 2 Data Quality Visualization, DQViz)supporting various visualization and data accessing capabilities from satellite Level 2(MODISMISROMI) and long term assimilated aerosols from NASA Modern-Era Retrospective analysis for Research and Applications, Version 2 (MERRA-2 displaying at their own native physical-retrieved spatial resolution. Functionality will include selecting data sources (e.g., multiple parameters under the same measurement), defining area-of-interest and temporal extents, zooming, panning, overlaying, sliding, and data subsetting and reformatting.

  19. Rare event simulation for dynamic fault trees

    NARCIS (Netherlands)

    Ruijters, Enno Jozef Johannes; Reijsbergen, D.P.; de Boer, Pieter-Tjerk; Stoelinga, Mariëlle Ida Antoinette

    2017-01-01

    Fault trees (FT) are a popular industrial method for reliability engineering, for which Monte Carlo simulation is an important technique to estimate common dependability metrics, such as the system reliability and availability. A severe drawback of Monte Carlo simulation is that the number of

  20. Rare Event Simulation for Dynamic Fault Trees

    NARCIS (Netherlands)

    Ruijters, Enno Jozef Johannes; Reijsbergen, D.P.; de Boer, Pieter-Tjerk; Stoelinga, Mariëlle Ida Antoinette; Tonetta, Stefano; Schoitsch, Erwin; Bitsch, Friedemann

    2017-01-01

    Fault trees (FT) are a popular industrial method for reliability engineering, for which Monte Carlo simulation is an important technique to estimate common dependability metrics, such as the system reliability and availability. A severe drawback of Monte Carlo simulation is that the number of

  1. Dynamic bounds coupled with Monte Carlo simulations

    NARCIS (Netherlands)

    Rajabali Nejad, Mohammadreza; Meester, L.E.; van Gelder, P.H.A.J.M.; Vrijling, J.K.

    2011-01-01

    For the reliability analysis of engineering structures a variety of methods is known, of which Monte Carlo (MC) simulation is widely considered to be among the most robust and most generally applicable. To reduce simulation cost of the MC method, variance reduction methods are applied. This paper

  2. Impacts of Aerosol Direct Effects on the South Asian Climate: Assessment of Radiative Feedback Processes Using Model Simulations and Satellite/Surface Measurements

    Science.gov (United States)

    Wang, Sheng-Hsiang; Gautam, Ritesh; Lau, William K. M.; Tsay, Si-Chee; Sun, Wen-Yih; Kim, Kyu-Myong; Chern, Jiun-Dar; Hsu, Christina; Lin, Neng-Huei

    2011-01-01

    Current assessment of aerosol radiative effect is hindered by our incomplete knowledge of aerosol optical properties, especially absorption, and our current inability to quantify physical and microphysical processes. In this research, we investigate direct aerosol radiative effect over heavy aerosol loading areas (e.g., Indo-Gangetic Plains, South/East Asia) and its feedbacks on the South Asian climate during the pre-monsoon season (March-June) using the Purdue Regional Climate Model (PRCM) with prescribed aerosol data derived by the NASA Goddard Earth Observing System Model (GEOS-5). Our modeling domain covers South and East Asia (60-140E and 0-50N) with spatial resolutions of 45 km in horizontal and 28 layers in vertical. The model is integrated from 15 February to 30 June 2008 continuously without nudging (i.e., only forced by initial/boundary conditions). Two numerical experiments are conducted with and without the aerosol-radiation effects. Both simulations are successful in reproducing the synoptic patterns on seasonal-to-interannual time scales and capturing a pre-monsoon feature of the northward rainfall propagation over Indian region in early June which shown in Tropical Rainfall Measuring Mission (TRMM) observation. Preliminary result suggests aerosol-radiation interactions mainly alter surface-atmosphere energetics and further result in an adjustment of the vertical temperature distribution in lower atmosphere (below 700 hPa). The modifications of temperature and associated rainfall and circulation feedbacks on the regional climate will be discussed in the presentation.

  3. A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

    KAUST Repository

    Neumann, Philipp; Tchipev, Nikola

    2012-01-01

    We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm

  4. Unified Nonlinear Flight Dynamics and Aeroelastic Simulator Tool, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — ZONA Technology, Inc. (ZONA) proposes a R&D effort to develop a Unified Nonlinear Flight Dynamics and Aeroelastic Simulator (UNFDAS) Tool that will combine...

  5. Determining the effect of turbulent shear on containment aerosol dynamics using microgravity experiments

    International Nuclear Information System (INIS)

    Scott, C.K.; Abdelbaky, M.

    1997-01-01

    Determining the characteristics of large aerosol aggregates 'clusters' under turbulent conditions is fundamental for predicting the behaviour of radioactive aerosols inside the reactor containment following a severe accident. Studying such rapidly settling clusters is extremely difficult in ground-based experiments due to the effect of the earth's gravity. In this study, the microgravity environment is exploited to investigate the effect of turbulent shear on the aggregation and breakage of clusters by examining their structure and measuring their strength parameters while suspended under weightlessness conditions. A parametric model is introduced to correlate the experimental results over into nuclear aerosol models. It was demonstrated that the cluster parameters depend mainly on the turbulent field intensity as well as initial powder conditions. (author)

  6. On the dynamics of fine aerosols artificially produced. Application to the atmosphere

    International Nuclear Information System (INIS)

    Perrin, Marie-Line

    1980-01-01

    We take advantage of the developments of a new method of measurement, using a diffusion battery, to analyse the evolution of ultra-fine particles generated as a result of gas-phase reactions (radiolysis and photolysis). The evolution of aerosols instantaneously produced by radiolysis of gaseous impurities is studied and a theoretical model from the coagulation equation's resolution is shown to well describe the phenomena. Experiments with aerosols continuously produced by photo-oxidation of SO 2 show the effect of the condensable molecules production rate and the preexisting aerosol, on the subsequent growth of the primary embryos. Different theoretical models are qualitatively and quantitatively verified. Our experiments are then extended to 'in situ' measurements in urban and marine atmospheres, and in every case, we quantitatively determine the importance of each intervening process, namely nucleation, coagulation and condensation. (author) [fr

  7. Molecular dynamics simulation of ribosome jam

    KAUST Repository

    Matsumoto, Shigenori; Takagi, Fumiko; Shimada, Takashi; Ito, Nobuyasu

    2011-01-01

    We propose a coarse-grained molecular dynamics model of ribosome molecules to study the dependence of translation process on environmental parameters. We found the model exhibits traffic jam property, which is consistent with an ASEP model. We

  8. Towards the improvements of simulating the chemical and optical properties of Chinese aerosols using an online coupled model – CUACE/Aero

    Directory of Open Access Journals (Sweden)

    Chun-Hong Zhou

    2012-07-01

    Full Text Available CUACE/Aero, the China Meteorological Administration (CMA Unified Atmospheric Chemistry Environment for aerosols, is a comprehensive numerical aerosol module incorporating emissions, gaseous chemistry and size-segregated multi-component aerosol algorithm. On-line coupled into a meso-scale weather forecast model (MM5, its performance and improvements for aerosol chemical and optical simulations have been evaluated using the observations data of aerosols/gases from the intensive observations and from the CMA Atmosphere Watch network, plus aerosol optical depth (AOD data from CMA Aerosol Remote Sensing network (CARSNET and from Moderate Resolution Imaging Spectroradiometer (MODIS. Targeting Beijing and North China region from July 13 to 31, 2008, when a heavy hazy weather system occurred, the model captured the general variations of PM10 with most of the data within a factor of 2 from the observations and a combined correlation coefficient (r of 0.38 (significance level=0.05. The correlation coefficients are better at rural than at urban sites, and better at daytime than at nighttime. Chemically, the correlation coefficients between the daily-averaged modelled and observed concentrations range from 0.34 for black carbon (BC to 0.09 for nitrates with sulphate, ammonium and organic carbon (OC in between. Like the PM10, the values of chemical species are higher for the daytime than those for the nighttime. On average, the sulphate, ammonium, nitrate and OC are underestimated by about 60, 70, 96.0 and 10.8%, respectively. Black carbon is overestimated by about 120%. A new size distribution for the primary particle emissions was constructed for most of the anthropogenic aerosols such as BC, OC, sulphate, nitrate and ammonium from the observed size distribution of atmospheric aerosols in Beijing. This not only improves the correlation between the modelled and observed AOD, but also reduces the overestimation of AOD simulated by the original model size

  9. Selection of Activities in Dynamic Business Process Simulation

    Directory of Open Access Journals (Sweden)

    Toma Rusinaitė

    2016-06-01

    Full Text Available Maintaining dynamicity of business processes is one of the core issues of today's business as it enables businesses to adapt to constantly changing environment. Upon changing the processes, it is vital to assess possible impact, which is achieved by using simulation of dynamic processes. In order to implement dynamicity in business processes, it is necessary to have an ability to change components of the process (a set of activities, a content of activity, a set of activity sequences, a set of rules, performers and resources or dynamically select them during execution. This problem attracted attention of researches over the past few years; however, there is no proposed solution, which ensures the business process (BP dynamicity. This paper proposes and specifies dynamic business process (DBP simulation model, which satisfies all of the formulated DBP requirements.

  10. Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling.

    Science.gov (United States)

    Yi, Zheng; Lindner, Benjamin; Prinz, Jan-Hendrik; Noé, Frank; Smith, Jeremy C

    2013-11-07

    Neutron scattering experiments directly probe the dynamics of complex molecules on the sub pico- to microsecond time scales. However, the assignment of the relaxations seen experimentally to specific structural rearrangements is difficult, since many of the underlying dynamical processes may exist on similar timescales. In an accompanying article, we present a theoretical approach to the analysis of molecular dynamics simulations with a Markov State Model (MSM) that permits the direct identification of structural transitions leading to each contributing relaxation process. Here, we demonstrate the use of the method by applying it to the configurational dynamics of the well-characterized alanine dipeptide. A practical procedure for deriving the MSM from an MD is introduced. The result is a 9-state MSM in the space of the backbone dihedral angles and the side-chain methyl group. The agreement between the quasielastic spectrum calculated directly from the atomic trajectories and that derived from the Markov state model is excellent. The dependence on the wavevector of the individual Markov processes is described. The procedure means that it is now practicable to interpret quasielastic scattering spectra in terms of well-defined intramolecular transitions with minimal a priori assumptions as to the nature of the dynamics taking place.

  11. Simulation of capillary flow with a dynamic contact angle

    NARCIS (Netherlands)

    van Mourik, S; Veldman, AEP; Dreyer, ME

    2005-01-01

    A number of theoretical and empirical dynamic contact angle (DCA) models have been tested in a numerical simulation of liquid reorientation in microgravity for which experimental validation data are available. It is observed that the DCA can have a large influence on liquid dynamics in microgravity.

  12. Simulating market dynamics : Interactions between consumer psychology and social networks

    NARCIS (Netherlands)

    Janssen, M.A; Jager, W.

    2003-01-01

    Markets can show different types of dynamics, from quiet markets dominated by one or a few products, to markets with continual penetration of new and reintroduced products. in a previous article we explored the dynamics of markets from a psychological perspective using a multi-agent simulation

  13. Energy conservation in molecular dynamics simulations of classical systems

    DEFF Research Database (Denmark)

    Toxværd, Søren; Heilmann, Ole; Dyre, J. C.

    2012-01-01

    Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete “Verlet” algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence...

  14. A Process for Comparing Dynamics of Distributed Space Systems Simulations

    Science.gov (United States)

    Cures, Edwin Z.; Jackson, Albert A.; Morris, Jeffery C.

    2009-01-01

    The paper describes a process that was developed for comparing the primary orbital dynamics behavior between space systems distributed simulations. This process is used to characterize and understand the fundamental fidelities and compatibilities of the modeling of orbital dynamics between spacecraft simulations. This is required for high-latency distributed simulations such as NASA s Integrated Mission Simulation and must be understood when reporting results from simulation executions. This paper presents 10 principal comparison tests along with their rationale and examples of the results. The Integrated Mission Simulation (IMSim) (formerly know as the Distributed Space Exploration Simulation (DSES)) is a NASA research and development project focusing on the technologies and processes that are related to the collaborative simulation of complex space systems involved in the exploration of our solar system. Currently, the NASA centers that are actively participating in the IMSim project are the Ames Research Center, the Jet Propulsion Laboratory (JPL), the Johnson Space Center (JSC), the Kennedy Space Center, the Langley Research Center and the Marshall Space Flight Center. In concept, each center participating in IMSim has its own set of simulation models and environment(s). These simulation tools are used to build the various simulation products that are used for scientific investigation, engineering analysis, system design, training, planning, operations and more. Working individually, these production simulations provide important data to various NASA projects.

  15. Simulating the evolution of industries using a dynamic behavioural model

    OpenAIRE

    Kunc, Martin

    2004-01-01

    Investment decisions determine that not only the evolution of industries is hard to forecast with certainty but also industries may have different dynamic behaviour and evolutionary paths. In this paper we present a behavioural framework to simulate the evolution of industries. Two factors determine the dynamic behaviour of an industry: managerial decision-making and the interconnected set of resources. Managerial decision-making significantly affects the dynamic behaviour of firms. Bounded r...

  16. Computational fluid dynamics (CFD) simulation of hot air flow ...

    African Journals Online (AJOL)

    Computational Fluid Dynamics simulation of air flow distribution, air velocity and pressure field pattern as it will affect moisture transient in a cabinet tray dryer is performed using SolidWorks Flow Simulation (SWFS) 2014 SP 4.0 program. The model used for the drying process in this experiment was designed with Solid ...

  17. Molecular dynamics simulations of ballistic He penetration into W fuzz

    NARCIS (Netherlands)

    Klaver, T. P. C.; Nordlund, K.; Morgan, T. W.; Westerhof, E.; Thijsse, B. J.; van de Sanden, M. C. M.

    2016-01-01

    Results are presented of large-scale Molecular Dynamics simulations of low-energy He bombardment of W nanorods, or so-called ‘fuzz’ structures. The goal of these simulations is to see if ballistic He penetration through W fuzz offers a more realistic scenario for how He moves through fuzz layers

  18. Experiences on dynamic simulation software in chemical engineering education

    DEFF Research Database (Denmark)

    Komulainen, Tiina M.; Enemark-rasmussen, Rasmus; Sin, Gürkan

    2012-01-01

    Commercial process simulators are increasing interest in the chemical engineer education. In this paper, the use of commercial dynamic simulation software, D-SPICE® and K-Spice®, for three different chemical engineering courses is described and discussed. The courses cover the following topics...

  19. Dynamic wind turbine models in power system simulation tool

    DEFF Research Database (Denmark)

    Hansen, A.; Jauch, Clemens; Soerensen, P.

    The present report describes the dynamic wind turbine models implemented in the power system simulation tool DIgSILENT. The developed models are a part of the results of a national research project, whose overall objective is to create a model database in different simulation tools. The report...

  20. Innovative tools for real-time simulation of dynamic systems

    NARCIS (Netherlands)

    Palli, Gianluca; Carloni, Raffaella; Melchiorri, Claudio

    2008-01-01

    In this paper, we present a software architecture, based on RTAI-Linux, for the real-time simulation of dynamic systems and for the rapid prototyping of digital controllers. Our aim is to simplify the testing phase of digital controllers by providing the real-time simulation of the plant with the

  1. Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter

    DEFF Research Database (Denmark)

    Toxvaerd, Søren

    2001-01-01

    Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...

  2. Fluid dynamics theory, computation, and numerical simulation

    CERN Document Server

    Pozrikidis, C

    2017-01-01

    This book provides an accessible introduction to the basic theory of fluid mechanics and computational fluid dynamics (CFD) from a modern perspective that unifies theory and numerical computation. Methods of scientific computing are introduced alongside with theoretical analysis and MATLAB® codes are presented and discussed for a broad range of topics: from interfacial shapes in hydrostatics, to vortex dynamics, to viscous flow, to turbulent flow, to panel methods for flow past airfoils. The third edition includes new topics, additional examples, solved and unsolved problems, and revised images. It adds more computational algorithms and MATLAB programs. It also incorporates discussion of the latest version of the fluid dynamics software library FDLIB, which is freely available online. FDLIB offers an extensive range of computer codes that demonstrate the implementation of elementary and advanced algorithms and provide an invaluable resource for research, teaching, classroom instruction, and self-study. This ...

  3. The Impact of Aerosols on Cloud and Precipitation Processes: Cloud-Resolving Model Simulations

    Science.gov (United States)

    Tao, Wei-Kuo; Li, Xiaowen; Khain, Alexander; Matsui, Toshihisa; Lang, Stephen; Simpson, Joanne

    2012-01-01

    Recently, a detailed spectral-bin microphysical scheme was implemented into the Goddard Cumulus Ensemble (GCE) model. Atmospheric aerosols are also described using number density size-distribution functions. A spectral-bin microphysical model is very expensive from a computational point of view and has only been implemented into the 2D version of the GCE at the present time. The model is tested by studying the evolution of deep tropical clouds in the west Pacific warm pool region and summertime convection over a mid-latitude continent with different concentrations of CCN: a low clean concentration and a high dirty concentration. The impact of atmospheric aerosol concentration on cloud and precipitation will be investigated.

  4. Direct and semi-direct impacts of absorbing biomass burning aerosol on the climate of southern Africa: a Geophysical Fluid Dynamics Laboratory GCM sensitivity study

    Directory of Open Access Journals (Sweden)

    C. A. Randles

    2010-10-01

    Full Text Available Tropospheric aerosols emitted from biomass burning reduce solar radiation at the surface and locally heat the atmosphere. Equilibrium simulations using an atmospheric general circulation model (GFDL AGCM indicate that strong atmospheric absorption from these particles can cool the surface and increase upward motion and low-level convergence over southern Africa during the dry season. These changes increase sea level pressure over land in the biomass burning region and spin-up the hydrologic cycle by increasing clouds, atmospheric water vapor, and, to a lesser extent, precipitation. Cloud increases serve to reinforce the surface radiative cooling tendency of the aerosol. Conversely, if the climate over southern Africa were hypothetically forced by high loadings of scattering aerosol, then the change in the low-level circulation and increased subsidence would serve to decrease clouds, precipitation, and atmospheric water vapor. Surface cooling associated with scattering-only aerosols is mitigated by warming from cloud decreases. The direct and semi-direct climate impacts of biomass burning aerosol over southern Africa are sensitive to the total amount of aerosol absorption and how clouds change in response to the aerosol-induced heating of the atmosphere.

  5. Impacts of aerosol direct effects on tropospheric ozone through changes in atmospheric dynamics and photolysis rates

    Science.gov (United States)

    Aerosol direct effects (ADE), i.e., scattering and absorption of incoming solar radiation, reduce radiation reaching the ground and the resultant photolysis attenuation can decrease O3 formation in polluted areas. One the other hand, evidence also suggests that ADE associated coo...

  6. Atmospheric Aerosols in Suburb of Prague: The Dynamics of Particle Size Distributions

    Czech Academy of Sciences Publication Activity Database

    Řimnáčová, Daniela; Ždímal, Vladimír; Schwarz, Jaroslav; Smolík, Jiří; Řimnáč, Martin

    2011-01-01

    Roč. 101, č. 3 (2011), s. 539-552 ISSN 0169-8095 Grant - others:MF NF(CZ) CZ0049 Institutional research plan: CEZ:AV0Z40720504; CEZ:AV0Z10300504 Keywords : atm ospheric aerosols * atm ospheric nucleation * part size distribution Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 1.911, year: 2011

  7. Gamma ray observatory dynamics simulator in Ada (GRODY)

    International Nuclear Information System (INIS)

    1990-09-01

    This experiment involved the parallel development of dynamics simulators for the Gamma Ray Observatory in both FORTRAN and Ada for the purpose of evaluating the applicability of Ada to the NASA/Goddard Space Flight Center's flight dynamics environment. The experiment successfully demonstrated that Ada is a viable, valuable technology for use in this environment. In addition to building a simulator, the Ada team evaluated training approaches, developed an Ada methodology appropriate to the flight dynamics environment, and established a baseline for evaluating future Ada projects

  8. Topology in dynamical lattice QCD simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, Florian

    2012-08-20

    Lattice simulations of Quantum Chromodynamics (QCD), the quantum field theory which describes the interaction between quarks and gluons, have reached a point were contact to experimental data can be made. The underlying mechanisms, like chiral symmetry breaking or the confinement of quarks, are however still not understood. This thesis focuses on topological structures in the QCD vacuum. Those are not only mathematically interesting but also closely related to chiral symmetry and confinement. We consider methods to identify these objects in lattice QCD simulations. Based on this, we explore the structures resulting from different discretizations and investigate the effect of a very strong electromagnetic field on the QCD vacuum.

  9. Topology in dynamical lattice QCD simulations

    International Nuclear Information System (INIS)

    Gruber, Florian

    2012-01-01

    Lattice simulations of Quantum Chromodynamics (QCD), the quantum field theory which describes the interaction between quarks and gluons, have reached a point were contact to experimental data can be made. The underlying mechanisms, like chiral symmetry breaking or the confinement of quarks, are however still not understood. This thesis focuses on topological structures in the QCD vacuum. Those are not only mathematically interesting but also closely related to chiral symmetry and confinement. We consider methods to identify these objects in lattice QCD simulations. Based on this, we explore the structures resulting from different discretizations and investigate the effect of a very strong electromagnetic field on the QCD vacuum.

  10. Molecular dynamics simulations of RNA motifs

    Czech Academy of Sciences Publication Activity Database

    Csaszar, K.; Špačková, Naďa; Šponer, Jiří; Leontis, N. B.

    2002-01-01

    Roč. 223, - (2002), s. 154 ISSN 0065-7727. [Annual Meeting of the American Chemistry Society /223./. 07.04.2002-11.04.2002, Orlando ] Institutional research plan: CEZ:AV0Z5004920 Keywords : molecular dynamics * RNA * hydration Subject RIV: BO - Biophysics

  11. Dynamic modeling and simulation of power transformer maintenance costs

    Directory of Open Access Journals (Sweden)

    Ristić Olga

    2016-01-01

    Full Text Available The paper presents the dynamic model of maintenance costs of the power transformer functional components. Reliability is modeled combining the exponential and Weibull's distribution. The simulation was performed with the aim of corrective maintenance and installation of the continuous monitoring system of the most critical components. Simulation Dynamic System (SDS method and VENSIM PLE software was used to simulate the cost. In this way, significant savings in maintenance costs will be achieved with a small initial investment. [Projekat Ministarstva nauke Republike Srbije, br. III 41025 i br. OI 171007

  12. AceCloud: Molecular Dynamics Simulations in the Cloud.

    Science.gov (United States)

    Harvey, M J; De Fabritiis, G

    2015-05-26

    We present AceCloud, an on-demand service for molecular dynamics simulations. AceCloud is designed to facilitate the secure execution of large ensembles of simulations on an external cloud computing service (currently Amazon Web Services). The AceCloud client, integrated into the ACEMD molecular dynamics package, provides an easy-to-use interface that abstracts all aspects of interaction with the cloud services. This gives the user the experience that all simulations are running on their local machine, minimizing the learning curve typically associated with the transition to using high performance computing services.

  13. A dynamic simulation of the Hanford site grout facility

    International Nuclear Information System (INIS)

    Zimmerman, B.D.; Klimper, S.C.; Williamson, G.F.

    1992-01-01

    Computer-based dynamic simulation can be a powerful, low-cost tool for investigating questions concerning timing, throughput capability, and ability of engineering facilities and systems to meet established milestones. The simulation project described herein was undertaken to develop a dynamic simulation model of the Hanford site grout facility and its associated systems at the US Department of Energy's (DOE's) Hanford site in Washington State. The model allows assessment of the effects of engineering design and operation trade-offs and of variable programmatic constraints, such as regulatory review, on the ability of the grout system to meet milestones established by DOE for low-level waste disposal

  14. Dynamic Biological Functioning Important for Simulating and Stabilizing Ocean Biogeochemistry

    Science.gov (United States)

    Buchanan, P. J.; Matear, R. J.; Chase, Z.; Phipps, S. J.; Bindoff, N. L.

    2018-04-01

    The biogeochemistry of the ocean exerts a strong influence on the climate by modulating atmospheric greenhouse gases. In turn, ocean biogeochemistry depends on numerous physical and biological processes that change over space and time. Accurately simulating these processes is fundamental for accurately simulating the ocean's role within the climate. However, our simulation of these processes is often simplistic, despite a growing understanding of underlying biological dynamics. Here we explore how new parameterizations of biological processes affect simulated biogeochemical properties in a global ocean model. We combine 6 different physical realizations with 6 different biogeochemical parameterizations (36 unique ocean states). The biogeochemical parameterizations, all previously published, aim to more accurately represent the response of ocean biology to changing physical conditions. We make three major findings. First, oxygen, carbon, alkalinity, and phosphate fields are more sensitive to changes in the ocean's physical state. Only nitrate is more sensitive to changes in biological processes, and we suggest that assessment protocols for ocean biogeochemical models formally include the marine nitrogen cycle to assess their performance. Second, we show that dynamic variations in the production, remineralization, and stoichiometry of organic matter in response to changing environmental conditions benefit the simulation of ocean biogeochemistry. Third, dynamic biological functioning reduces the sensitivity of biogeochemical properties to physical change. Carbon and nitrogen inventories were 50% and 20% less sensitive to physical changes, respectively, in simulations that incorporated dynamic biological functioning. These results highlight the importance of a dynamic biology for ocean properties and climate.

  15. The Role of Aerosols on Precipitation Processes: Cloud Resolving Model Simulations

    Science.gov (United States)

    Tao, Wei-Kuo; Li, X.; Matsui, T.

    2012-01-01

    Cloud microphysics is inevitably affected by the smoke particle (CCN, cloud condensation nuclei) size distributions below the clouds. Therefore, size distributions parameterized as spectral bin microphysics are needed to explicitly study the effects of atmospheric aerosol concentration on cloud development, rainfall production, and rainfall rates for convective clouds. Recently, a detailed spectral-bin microphysical scheme was implemented into the Goddard Cumulus Ensemble (GCE) model. The formulation for the explicit spectral bin microphysical processes is based on solving stochastic kinetic equations for the size distribution functions of water droplets (i.e., cloud droplets and raindrops), and several types of ice particles [i.e. pristine ice crystals (columnar and plate-like), snow (dendrites and aggregates), graupel and frozen drops/hail]. Each type is described by a special size distribution function containing many categories (i.e., 33 bins). Atmospheric aerosols are also described using number density size-distribution functions. The model is tested by studying the evolution of deep cloud systems in the west Pacific warm pool region, the sub-tropics (Florida) and midlatitudes using identical thermodynamic conditions but with different concentrations of CCN: a low "clean" concentration and a high "dirty" concentration. Results indicate that the low CCN concentration case produces rainfall at the surface sooner than the high CeN case but has less cloud water mass aloft. Because the spectral-bin model explicitly calculates and allows for the examination of both the mass and number concentration of species in each size category, a detailed analysis of the instantaneous size spectrum can be obtained for these cases. It is shown that since the low (CN case produces fewer droplets, larger sizes develop due to greater condensational and collection growth, leading to a broader size spectrum in comparison to the high CCN case. Sensitivity tests were performed to

  16. Approximation of quantum observables by molecular dynamics simulations

    KAUST Repository

    Sandberg, Mattias

    2016-01-01

    In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

  17. Approximation of quantum observables by molecular dynamics simulations

    KAUST Repository

    Sandberg, Mattias

    2016-01-06

    In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

  18. Computer simulation of multiple dynamic photorefractive gratings

    DEFF Research Database (Denmark)

    Buchhave, Preben

    1998-01-01

    The benefits of a direct visualization of space-charge grating buildup are described. The visualization is carried out by a simple repetitive computer program, which simulates the basic processes in the band-transport model and displays the result graphically or in the form of numerical data. The...

  19. Dynamic simulation of steam generator failures

    Energy Technology Data Exchange (ETDEWEB)

    Meister, G [Institut fuer Nukleare Sicherheitsforschung, Kernforschungsanlage Juelich GmbH, Juelich (Germany)

    1988-07-01

    A computer program will be described which is capable to simulate severe transients in a gas heated steam generator. Such transients may arise in the safety analysis of accidents resulting from failures in the heat removal system of an HTGR power plant. Important failure modes which have to be considered are ruptures of one or more steam generator tubes leading to water or steam ejection into the primary system or anomalous operating conditions which my cause damage due to excessive thermal stress. Examples are the complete dryout as a consequence of feedwater interrupt in connection with continuing gas heating and the reflooding of the secondary channel with cold feedwater after dryout. The steam generator program which is capable to simulate accidents of this type is written as a module which can be implemented into a program system fur the simulation of the total heat rejection system. It based on an advanced mathematical model for the two phase flow taking deviations from thermal equilibrium into account. Mass, energy and momentum balances for the primary and secondary fluid and the heat diffusion equations for the heat exchanging wall form a system of coupled differential equations which is solved numerically by an algorithm which is stiffly stable and suppresses effectively oscillations of numerical origin. Results of the simulation of transients of the type mentioned above will be presented and discussed. (author)

  20. Dynamic simulation of steam generator failures

    International Nuclear Information System (INIS)

    Meister, G.

    1988-01-01

    A computer program will be described which is capable to simulate severe transients in a gas heated steam generator. Such transients may arise in the safety analysis of accidents resulting from failures in the heat removal system of an HTGR power plant. Important failure modes which have to be considered are ruptures of one or more steam generator tubes leading to water or steam ejection into the primary system or anomalous operating conditions which my cause damage due to excessive thermal stress. Examples are the complete dryout as a consequence of feedwater interrupt in connection with continuing gas heating and the reflooding of the secondary channel with cold feedwater after dryout. The steam generator program which is capable to simulate accidents of this type is written as a module which can be implemented into a program system fur the simulation of the total heat rejection system. It based on an advanced mathematical model for the two phase flow taking deviations from thermal equilibrium into account. Mass, energy and momentum balances for the primary and secondary fluid and the heat diffusion equations for the heat exchanging wall form a system of coupled differential equations which is solved numerically by an algorithm which is stiffly stable and suppresses effectively oscillations of numerical origin. Results of the simulation of transients of the type mentioned above will be presented and discussed. (author)

  1. Analytical system dynamics modeling and simulation

    CERN Document Server

    Fabien, Brian C

    2008-01-01

    This book offering a modeling technique based on Lagrange's energy method includes 125 worked examples. Using this technique enables one to model and simulate systems as diverse as a six-link, closed-loop mechanism or a transistor power amplifier.

  2. Dynamic Interactions for Network Visualization and Simulation

    Science.gov (United States)

    2009-03-01

    projects.htm, Site accessed January 5, 2009. 12. John S. Weir, Major, USAF, Mediated User-Simulator Interactive Command with Visualization ( MUSIC -V). Master’s...Computing Sciences in Colleges, December 2005). 14. Enrique Campos -Nanez, “nscript user manual,” Department of System Engineer- ing University of

  3. Distributed dynamic simulations of networked control and building performance applications.

    Science.gov (United States)

    Yahiaoui, Azzedine

    2018-02-01

    The use of computer-based automation and control systems for smart sustainable buildings, often so-called Automated Buildings (ABs), has become an effective way to automatically control, optimize, and supervise a wide range of building performance applications over a network while achieving the minimum energy consumption possible, and in doing so generally refers to Building Automation and Control Systems (BACS) architecture. Instead of costly and time-consuming experiments, this paper focuses on using distributed dynamic simulations to analyze the real-time performance of network-based building control systems in ABs and improve the functions of the BACS technology. The paper also presents the development and design of a distributed dynamic simulation environment with the capability of representing the BACS architecture in simulation by run-time coupling two or more different software tools over a network. The application and capability of this new dynamic simulation environment are demonstrated by an experimental design in this paper.

  4. Combining external and internal mixing representation of atmospheric aerosol for optical properties calculations: focus on absorption properties over Europe and North America using AERONET observations and AQMEII simulations

    Science.gov (United States)

    Curci, Gabriele

    2017-04-01

    The calculation of optical properties from knowledge of the composition and abundance of atmospheric aerosol implies a certain number of assumptions. First and if not known or explicitly simulated, a size distribution must be assigned to each aerosol component (e.g. sulfate-like inorganic ions, organic and back carbon, soil dust, sea salt). Second, physical-chemical properties such as the shape, density, complex refractive index, and hygroscopic factors must be associated to each aerosol species. Third, a representation of how the aerosol species combine together must be made: among those, the most popular are the assumptions of external mixing, in which each particle is assumed to be formed of a single compound and the optical properties may be calculated separately for each species, or of internal core-shell arrangement, in which each particle consists of a water-insoluble core coated with a water-soluble shell and that requires more elaborate calculations for optical properties. Previous work found that the assumption on the mixing state (external or core-shell internal) is the one that introduces the highest uncertainty, quantified in about 30% uncertainty on the calculation of monthly mean aerosol optical depth (AOD) and single-scattering albedo (SSA). The external mixing assumption is generally more reasonable for freshly emitted aerosol, while the internal mixing case is associated with aged aerosol that had the time to form the coating around the core. Both approximations are thus regarded as valid, but in general a combination of the two mixing states may be expected in a given air mass. In this work, we test a simple empirical parameterization of the fraction of internally mixed particles (F_in) in a generic air mass. The F_in fraction is calculated in two alternative ways, one exploiting the NOz to NOx ratio (proxy of the photochemical aging), and the other using the relative abundance of black carbon with respect to other aerosol components (proxy of

  5. Stability of molecular dynamics simulations of classical systems

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2012-01-01

    The existence of a shadow Hamiltonian for discrete classical dynamics, obtained by an asymptotic expansion for a discrete symplectic algorithm, is employed to determine the limit of stability for molecular dynamics (MD) simulations with respect to the time-increment h of the discrete dynamics....... The investigation is based on the stability of the shadow energy, obtained by including the first term in the asymptotic expansion, and on the exact solution of discrete dynamics for a single harmonic mode. The exact solution of discrete dynamics for a harmonic potential with frequency ω gives a criterion...... for the limit of stability h ⩽ 2/ω. Simulations of the Lennard-Jones system and the viscous Kob-Andersen system show that one can use the limit of stability of the shadow energy or the stability criterion for a harmonic mode on the spectrum of instantaneous frequencies to determine the limit of stability of MD...

  6. Molecular dynamics simulation of a chemical reaction

    International Nuclear Information System (INIS)

    Gorecki, J.; Gryko, J.

    1988-06-01

    Molecular dynamics is used to study the chemical reaction A+A→B+B. It is shown that the reaction rate constant follows the Arrhenius law both for Lennard-Jones and hard sphere interaction potentials between substrate particles. A. For the denser systems the reaction rate is proportional to the value of the radial distribution function at the contact point of two hard spheres. 10 refs, 4 figs

  7. Chain networking revealed by molecular dynamics simulation

    Science.gov (United States)

    Zheng, Yexin; Tsige, Mesfin; Wang, Shi-Qing

    Based on Kremer-Grest model for entangled polymer melts, we demonstrate how the response of a polymer glass depends critically on the chain length. After quenching two melts of very different chain lengths (350 beads per chain and 30 beads per chain) into deeply glassy states, we subject them to uniaxial extension. Our MD simulations show that the glass of long chains undergoes stable necking after yielding whereas the system of short chains is unable to neck and breaks up after strain localization. During ductile extension of the polymer glass made of long chain significant chain tension builds up in the load-bearing strands (LBSs). Further analysis is expected to reveal evidence of activation of the primary structure during post-yield extension. These results lend support to the recent molecular model 1 and are the simulations to demonstrate the role of chain networking. This work is supported, in part, by a NSF Grant (DMR-EAGER-1444859)

  8. Electrical Dynamic Simulation Activities in Forsmark NPP

    International Nuclear Information System (INIS)

    Lamell, Per

    2015-01-01

    The original power system analysis was done in the seventies in former ASEA AB software. For approximate twenty years no major new studies was done because of limited numbers of renewal projects. In the end of the nineties the plant started to update the selectivity planning and study of the loading of the safety bus-bars. The simulation and start of the development of simulation models was done in a tool named Simpow. Simpow was also an ASEA/ABB AB software developed from the program used in the seventies. To continue to work with Simpow was a decision made after doing an extensive review of on the marked available commercially software. Also at that time we start to do our first attempt building electrical simulation models of unit 1 and 2 according to the original documentation. The development of models for the unit 1, 2 and 3 became more intensive some years after the millennium. Partly because of event July 25, 2006 and also because of the renewal of unit 1 and 2 and had subsequently been initiated for unit 3 also. Today we have initiated a conversion of our models to a new program called PowerFactory. That due to the withdrawal of support and development on SIMPOW a couple of years ago. To development relevance, accuracy and detail, models are an important issue for FKA (Forsmark Kraftgrupp AB). The model is initially created according to the plant documentation and also including requested information from the original supplier. Continued development and updates of the model is done according to the data received from the contractors via the demands according to requirements in our technical documents on different electrical components in renewal projects. The development of the model is driven by known weaknesses, depending of the type of studies and necessary data related to events. An important part that will be described is to have a verified simulation tool and validated models. An example is that the models have been validated by making start and

  9. Effects of agriculture crop residue burning on aerosol properties and long-range transport over northern India: A study using satellite data and model simulations

    Science.gov (United States)

    Vijayakumar, K.; Safai, P. D.; Devara, P. C. S.; Rao, S. Vijaya Bhaskara; Jayasankar, C. K.

    2016-09-01

    Agriculture crop residue burning in the tropics is a major source of the global atmospheric aerosols and monitoring their long-range transport is an important element in climate change studies. In this paper, we study the effects of agriculture crop residue burning on aerosol properties and long-range transport over northern India during a smoke event that occurred between 09 and 17 November 2013, with the help of satellite measurements and model simulation data. Satellite data observations on aerosol properties suggested transport of particles from agriculture crop residue burning in Indo-Gangetic Plains (IGP) over large regions. Additionally, ECMWF winds at 850 hPa have been used to trace the source, path and spatial extent of smoke events. Most of the smoke aerosols, during the study period, travel from a west-to-east pathway from the source-to-sink region. Furthermore, aerosol vertical profiles from CALIPSO show a layer of thick smoke extending from surface to an altitude of about 3 km. Smoke aerosols emitted from biomass burning activity from Punjab have been found to be a major contributor to the deterioration of local air quality over the NE Indian region due to their long range transport.

  10. Nonlinear mirror mode dynamics: Simulations and modeling

    Czech Academy of Sciences Publication Activity Database

    Califano, F.; Hellinger, Petr; Kuznetsov, E.; Passot, T.; Sulem, P. L.; Trávníček, Pavel

    2008-01-01

    Roč. 113, - (2008), A08219/1-A08219/20 ISSN 0148-0227 R&D Projects: GA AV ČR IAA300420702; GA AV ČR IAA300420602 Grant - others:PECS(CZ) 98024 Institutional research plan: CEZ:AV0Z30420517 Keywords : mirror instability * nonlinear evolution * numerical simulations * magnetic holes * mirror structures * kinetic plasma instabilities Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.147, year: 2008

  11. Molecular dynamics simulation of propagating cracks

    Science.gov (United States)

    Mullins, M.

    1982-01-01

    Steady state crack propagation is investigated numerically using a model consisting of 236 free atoms in two (010) planes of bcc alpha iron. The continuum region is modeled using the finite element method with 175 nodes and 288 elements. The model shows clear (010) plane fracture to the edge of the discrete region at moderate loads. Analysis of the results obtained indicates that models of this type can provide realistic simulation of steady state crack propagation.

  12. Computer Simulation of Turbulent Reactive Gas Dynamics

    Directory of Open Access Journals (Sweden)

    Bjørn H. Hjertager

    1984-10-01

    Full Text Available A simulation procedure capable of handling transient compressible flows involving combustion is presented. The method uses the velocity components and pressure as primary flow variables. The differential equations governing the flow are discretized by integration over control volumes. The integration is performed by application of up-wind differencing in a staggered grid system. The solution procedure is an extension of the SIMPLE-algorithm accounting for compressibility effects.

  13. Monte Carlo simulated dynamical magnetization of single-chain magnets

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jun; Liu, Bang-Gui, E-mail: bgliu@iphy.ac.cn

    2015-03-15

    Here, a dynamical Monte-Carlo (DMC) method is used to study temperature-dependent dynamical magnetization of famous Mn{sub 2}Ni system as typical example of single-chain magnets with strong magnetic anisotropy. Simulated magnetization curves are in good agreement with experimental results under typical temperatures and sweeping rates, and simulated coercive fields as functions of temperature are also consistent with experimental curves. Further analysis indicates that the magnetization reversal is determined by both thermal-activated effects and quantum spin tunnelings. These can help explore basic properties and applications of such important magnetic systems. - Highlights: • Monte Carlo simulated magnetization curves are in good agreement with experimental results. • Simulated coercive fields as functions of temperature are consistent with experimental results. • The magnetization reversal is understood in terms of the Monte Carlo simulations.

  14. Stereochemical errors and their implications for molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    Freddolino Peter L

    2011-05-01

    Full Text Available Abstract Background Biological molecules are often asymmetric with respect to stereochemistry, and correct stereochemistry is essential to their function. Molecular dynamics simulations of biomolecules have increasingly become an integral part of biophysical research. However, stereochemical errors in biomolecular structures can have a dramatic impact on the results of simulations. Results Here we illustrate the effects that chirality and peptide bond configuration flips may have on the secondary structure of proteins throughout a simulation. We also analyze the most common sources of stereochemical errors in biomolecular structures and present software tools to identify, correct, and prevent stereochemical errors in molecular dynamics simulations of biomolecules. Conclusions Use of the tools presented here should become a standard step in the preparation of biomolecular simulations and in the generation of predicted structural models for proteins and nucleic acids.

  15. Autonomous dynamic decision making in a nuclear fuel cycle simulator

    International Nuclear Information System (INIS)

    Pelakauskas, Martynas; Auzans, Aris; Schneider, Erich A.; Tkaczyk, Alan H.

    2013-01-01

    Highlights: • Objective criteria based decision making in a nuclear fuel cycle simulator. • Simulation driven by an evolving performance metric. • Implementation of the model in a nuclear fuel cycle simulator. • Verification of dynamic decision making based on uranium price evolution. -- Abstract: Growing energy demand and the push to move toward carbon-free ways of electricity generation have renewed the world's interest in nuclear energy. Due to the high technical and economic uncertainties related to nuclear energy, simulation tools have become a necessity in order to plan and evaluate possible nuclear fuel cycles (NFCs). Most of the NFC simulators today work by running the simulation with a user-defined set of facility build orders and preferences. While this allows for a simple way to change the simulation conditions, it may not always lead to optimal results and strongly relies on the user defining the correct parameters. This study looks into the possibility of using the expected cost of electricity (CoE) as the driving build decision variable instead of relying on user-defined build orders. This is a first step toward a more general decision making strategy in dynamic fuel cycle simulation. For this purpose, additional modules were implemented in an NFC simulator, VEGAS, with the consumption dependent price of uranium as a time-varying NFC cost component that drives the cost competitiveness of available NFC options. The model was demonstrated to verify the correct operation of a CoE-driven NFC simulator

  16. The impact of particle size, relative humidity, and sulfur dioxide on iron solubility in simulated atmospheric marine aerosols.

    Science.gov (United States)

    Cartledge, Benton T; Marcotte, Aurelie R; Herckes, Pierre; Anbar, Ariel D; Majestic, Brian J

    2015-06-16

    Iron is a limiting nutrient in about half of the world's oceans, and its most significant source is atmospheric deposition. To understand the pathways of iron solubilization during atmospheric transport, we exposed size segregated simulated marine aerosols to 5 ppm sulfur dioxide at arid (23 ± 1% relative humidity, RH) and marine (98 ± 1% RH) conditions. Relative iron solubility increased as the particle size decreased for goethite and hematite, while for magnetite, the relative solubility was similar for all of the fine size fractions (2.5-0.25 μm) investigated but higher than the coarse size fraction (10-2.5 μm). Goethite and hematite showed increased solubility at arid RH, but no difference (p > 0.05) was observed between the two humidity levels for magnetite. There was no correlation between iron solubility and exposure to SO2 in any mineral for any size fraction. X-ray absorption near edge structure (XANES) measurements showed no change in iron speciation [Fe(II) and Fe(III)] in any minerals following SO2 exposure. SEM-EDS measurements of SO2-exposed goethite revealed small amounts of sulfur uptake on the samples; however, the incorporated sulfur did not affect iron solubility. Our results show that although sulfur is incorporated into particles via gas-phase processes, changes in iron solubility also depend on other species in the aerosol.

  17. GRODY - GAMMA RAY OBSERVATORY DYNAMICS SIMULATOR IN ADA

    Science.gov (United States)

    Stark, M.

    1994-01-01

    Analysts use a dynamics simulator to test the attitude control system algorithms used by a satellite. The simulator must simulate the hardware, dynamics, and environment of the particular spacecraft and provide user services which enable the analyst to conduct experiments. Researchers at Goddard's Flight Dynamics Division developed GRODY alongside GROSS (GSC-13147), a FORTRAN simulator which performs the same functions, in a case study to assess the feasibility and effectiveness of the Ada programming language for flight dynamics software development. They used popular object-oriented design techniques to link the simulator's design with its function. GRODY is designed for analysts familiar with spacecraft attitude analysis. The program supports maneuver planning as well as analytical testing and evaluation of the attitude determination and control system used on board the Gamma Ray Observatory (GRO) satellite. GRODY simulates the GRO on-board computer and Control Processor Electronics. The analyst/user sets up and controls the simulation. GRODY allows the analyst to check and update parameter values and ground commands, obtain simulation status displays, interrupt the simulation, analyze previous runs, and obtain printed output of simulation runs. The video terminal screen display allows visibility of command sequences, full-screen display and modification of parameters using input fields, and verification of all input data. Data input available for modification includes alignment and performance parameters for all attitude hardware, simulation control parameters which determine simulation scheduling and simulator output, initial conditions, and on-board computer commands. GRODY generates eight types of output: simulation results data set, analysis report, parameter report, simulation report, status display, plots, diagnostic output (which helps the user trace any problems that have occurred during a simulation), and a permanent log of all runs and errors. The

  18. Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D., E-mail: sergei.ivanov@uni-rostock.de; Kühn, Oliver [Institute of Physics, Rostock University, Universitätsplatz 3, 18055 Rostock (Germany)

    2015-06-28

    Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom.

  19. Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

    International Nuclear Information System (INIS)

    Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D.; Kühn, Oliver

    2015-01-01

    Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom

  20. Molecular dynamics simulation of ribosome jam

    KAUST Repository

    Matsumoto, Shigenori

    2011-09-01

    We propose a coarse-grained molecular dynamics model of ribosome molecules to study the dependence of translation process on environmental parameters. We found the model exhibits traffic jam property, which is consistent with an ASEP model. We estimated the influence of the temperature and concentration of molecules on the hopping probability used in the ASEP model. Our model can also treat environmental effects on the translation process that cannot be explained by such cellular automaton models. © 2010 Elsevier B.V. All rights reserved.

  1. Dynamic computer simulations of electrophoresis: three decades of active research.

    Science.gov (United States)

    Thormann, Wolfgang; Caslavska, Jitka; Breadmore, Michael C; Mosher, Richard A

    2009-06-01

    Dynamic models for electrophoresis are based upon model equations derived from the transport concepts in solution together with user-inputted conditions. They are able to predict theoretically the movement of ions and are as such the most versatile tool to explore the fundamentals of electrokinetic separations. Since its inception three decades ago, the state of dynamic computer simulation software and its use has progressed significantly and Electrophoresis played a pivotal role in that endeavor as a large proportion of the fundamental and application papers were published in this periodical. Software is available that simulates all basic electrophoretic systems, including moving boundary electrophoresis, zone electrophoresis, ITP, IEF and EKC, and their combinations under almost exactly the same conditions used in the laboratory. This has been employed to show the detailed mechanisms of many of the fundamental phenomena that occur in electrophoretic separations. Dynamic electrophoretic simulations are relevant for separations on any scale and instrumental format, including free-fluid preparative, gel, capillary and chip electrophoresis. This review includes a historical overview, a survey of current simulators, simulation examples and a discussion of the applications and achievements of dynamic simulation.

  2. Computational fluid dynamics for sport simulation

    CERN Document Server

    2009-01-01

    All over the world sport plays a prominent role in society: as a leisure activity for many, as an ingredient of culture, as a business and as a matter of national prestige in such major events as the World Cup in soccer or the Olympic Games. Hence, it is not surprising that science has entered the realm of sports, and, in particular, that computer simulation has become highly relevant in recent years. This is explored in this book by choosing five different sports as examples, demonstrating that computational science and engineering (CSE) can make essential contributions to research on sports topics on both the fundamental level and, eventually, by supporting athletes’ performance.

  3. Modelling, simulation and applications of longitudinal train dynamics

    Science.gov (United States)

    Cole, Colin; Spiryagin, Maksym; Wu, Qing; Sun, Yan Quan

    2017-10-01

    Significant developments in longitudinal train simulation and an overview of the approaches to train models and modelling vehicle force inputs are firstly presented. The most important modelling task, that of the wagon connection, consisting of energy absorption devices such as draft gears and buffers, draw gear stiffness, coupler slack and structural stiffness is then presented. Detailed attention is given to the modelling approaches for friction wedge damped and polymer draft gears. A significant issue in longitudinal train dynamics is the modelling and calculation of the input forces - the co-dimensional problem. The need to push traction performances higher has led to research and improvement in the accuracy of traction modelling which is discussed. A co-simulation method that combines longitudinal train simulation, locomotive traction control and locomotive vehicle dynamics is presented. The modelling of other forces, braking propulsion resistance, curve drag and grade forces are also discussed. As extensions to conventional longitudinal train dynamics, lateral forces and coupler impacts are examined in regards to interaction with wagon lateral and vertical dynamics. Various applications of longitudinal train dynamics are then presented. As an alternative to the tradition single wagon mass approach to longitudinal train dynamics, an example incorporating fully detailed wagon dynamics is presented for a crash analysis problem. Further applications of starting traction, air braking, distributed power, energy analysis and tippler operation are also presented.

  4. Improvements to the WRF-Chem 3.5.1 model for quasi-hemispheric simulations of aerosols and ozone in the Arctic

    Directory of Open Access Journals (Sweden)

    L. Marelle

    2017-10-01

    Full Text Available In this study, the WRF-Chem regional model is updated to improve simulated short-lived pollutants (e.g., aerosols, ozone in the Arctic. Specifically, we include in WRF-Chem 3.5.1 (with SAPRC-99 gas-phase chemistry and MOSAIC aerosols (1 a correction to the sedimentation of aerosols, (2 dimethyl sulfide (DMS oceanic emissions and gas-phase chemistry, (3 an improved representation of the dry deposition of trace gases over seasonal snow, and (4 an UV-albedo dependence on snow and ice cover for photolysis calculations. We also (5 correct the representation of surface temperatures over melting ice in the Noah Land Surface Model and (6 couple and further test the recent KF-CuP (Kain–Fritsch + Cumulus Potential cumulus parameterization that includes the effect of cumulus clouds on aerosols and trace gases. The updated model is used to perform quasi-hemispheric simulations of aerosols and ozone, which are evaluated against surface measurements of black carbon (BC, sulfate, and ozone as well as airborne measurements of BC in the Arctic. The updated model shows significant improvements in terms of seasonal aerosol cycles at the surface and root mean square errors (RMSEs for surface ozone, aerosols, and BC aloft, compared to the base version of the model and to previous large-scale evaluations of WRF-Chem in the Arctic. These improvements are mostly due to the inclusion of cumulus effects on aerosols and trace gases in KF-CuP (improved RMSE for surface BC and BC profiles, surface sulfate, and surface ozone, the improved surface temperatures over sea ice (surface ozone, BC, and sulfate, and the updated trace gas deposition and UV albedo over snow and ice (improved RMSE and correlation for surface ozone. DMS emissions and chemistry improve surface sulfate at all Arctic sites except Zeppelin, and correcting aerosol sedimentation has little influence on aerosols except in the upper troposphere.

  5. Potential impact of carbonaceous aerosol on the upper troposphere and lower stratosphere (UTLS) and precipitation during Asian summer monsoon in a global model simulation

    KAUST Repository

    Fadnavis, Suvarna

    2017-09-28

    Recent satellite observations show efficient vertical transport of Asian pollutants from the surface to the upper-level anticyclone by deep monsoon convection. In this paper, we examine the transport of carbonaceous aerosols, including black carbon (BC) and organic carbon (OC), into the monsoon anticyclone using of ECHAM6-HAM, a global aerosol climate model. Further, we investigate impacts of enhanced (doubled) carbonaceous aerosol emissions on the upper troposphere and lower stratosphere (UTLS), underneath monsoon circulation and precipitation from sensitivity simulations. The model simulation shows that boundary layer aerosols are transported into the monsoon anticyclone by the strong monsoon convection from the Bay of Bengal, southern slopes of the Himalayas and the South China Sea. Doubling of emissions of both BC and OC aerosols over Southeast Asia (10° S–50° N, 65–155° E) shows that lofted aerosols produce significant warming (0.6–1 K) over the Tibetan Plateau (TP) near 400–200 hPa and instability in the middle/upper troposphere. These aerosols enhance radiative heating rates (0.02–0.03 K day−1) near the tropopause. The enhanced carbonaceous aerosols alter aerosol radiative forcing (RF) at the surface by −4.74 ± 1.42 W m−2, at the top of the atmosphere (TOA) by +0.37 ± 0.26 W m−2 and in the atmosphere by +5.11 ± 0.83 W m−2 over the TP and Indo-Gangetic Plain region (15–35° N, 80–110° E). Atmospheric warming increases vertical velocities and thereby cloud ice in the upper troposphere. Aerosol induced anomalous warming over the TP facilitates the relative strengthening of the monsoon Hadley circulation and increases moisture inflow by strengthening the cross-equatorial monsoon jet. This increases precipitation amounts over India (1–4 mm day−1) and eastern China (0.2–2 mm day−1). These results are significant at the 99 % confidence level.

  6. Partial multicanonical algorithm for molecular dynamics and Monte Carlo simulations.

    Science.gov (United States)

    Okumura, Hisashi

    2008-09-28

    Partial multicanonical algorithm is proposed for molecular dynamics and Monte Carlo simulations. The partial multicanonical simulation samples a wide range of a part of the potential-energy terms, which is necessary to sample the conformational space widely, whereas a wide range of total potential energy is sampled in the multicanonical algorithm. Thus, one can concentrate the effort to determine the weight factor only on the important energy terms in the partial multicanonical simulation. The partial multicanonical, multicanonical, and canonical molecular dynamics algorithms were applied to an alanine dipeptide in explicit water solvent. The canonical simulation sampled the states of P(II), C(5), alpha(R), and alpha(P). The multicanonical simulation covered the alpha(L) state as well as these states. The partial multicanonical simulation also sampled the C(7) (ax) state in addition to the states that were sampled by the multicanonical simulation. In the partial multicanonical simulation, furthermore, backbone dihedral angles phi and psi rotated more frequently than those in the multicanonical and canonical simulations. These results mean that the partial multicanonical algorithm has a higher sampling efficiency than the multicanonical and canonical algorithms.

  7. Numerical simulations on the effect of aerosols on tropospheric chemistry and range of sight; Numerische Simulationen zur Wirkung des Aerosols auf die troposphaerische Chemie und die Sichtweite

    Energy Technology Data Exchange (ETDEWEB)

    Riemer, N.

    2002-05-01

    In this study the mesoscale KAMM/DRAS model system was extended by an MADE aerosol module with a view to studying tropospheric aerosols in terms of composition and size distribution in the greatest possible detail. In particular, the MADE aerosol module was supplemented by a routine for soot. This routine involves the parameterisation of the ageing process of soot through coagulation of soot particles with soluble particles and condensation of sulphuric acid on the soot particles. This transforms the soot from an external into an internal mixture and changes its hygroscopic properties. Thus extended the model system was used to study two aspects of the effects of aerosols on the physical and chemical environment of the troposphere. The first of these two tasks was to quantify the influence of heterogeneous hydrolysis of dinitrogen pentoxide (N{sub 2}O{sub 5}) on tropospheric chemistry under summer smog conditions. The second was to study the optical properties of aerosols. The paper shows a way of deriving extinction coefficients from the calculated aerosol distributions. This is then used as a starting point for developing a method for determining range of sight. [German] Das mesoskalige Modellsystem KAMM/DRAIS wird im Rahmen dieser Arbeit um das Aerosolmodul MADE erweitert, um das troposphaerische Aerosol sowohl bezueglich seiner Zusammensetzung als auch bezueglich seiner Groessenverteilung moeglichst detailliert zu behandeln. Insbesondere wird das Aerosolmodul MADE um die Behandlung der Substanz Russ ergaenzt. Hierbei wird der Alterungsprozess von Russ durch Koagulation der Russteilchen mit loeslichen Partikeln und durch Kondensation von Schwefelsaeure auf den Russpartikeln, wodurch der Russ von einer externen in eine interne Mischung uebergeht und seine hygroskopischen Eigenschaften aendert, parametrisiert. Mit dem so erweiterten Modellsystem wird fuer zwei Themenschwerpunkte die Wirkung des Aerosols auf die physikalischen und chemischen Bedingungen in der

  8. DYNSIR; A dynamic simulator for the chemical process

    International Nuclear Information System (INIS)

    Park, Hyun Soo; Yoo, Jae Hyung; Byeon, Kee Hoh; Park, Jeong Hwa; Park, Seong Won

    1990-03-01

    A program code for dynamic simulation of arbitrary chemical process, called DYNSIR, is developed. The code can simulate rather arbitrary arrangements of individual chemical processing units whose models are described by ordinary differential equations. The code structure to handle input/output, memory and data management, numerical interactive or predetermined changes in parameter values during the simulation. Individual model is easy to maintain since the modular approach is used. The integration routine is highly effective because of the development of algorithm for modular integration method using the cubic spline. DYNSIR's data structures are not the index but the pointer structure. This pointer structure allows the dynamic memory allocation for the memory management. The dynamic memory allocation methods is to minimize the amount of memories and to overcome the limitation of the number of variables to be used. Finally, it includes various functions, such as the input preprocessor, the effective error processing, and plotting and reporting routines. (author)

  9. Molecular dynamics simulation of laser shock phenomena

    Energy Technology Data Exchange (ETDEWEB)

    Fukumoto, Ichirou [Japan Atomic Energy Research Inst., Kansai Research Establishment, Advanced Photon Research Center, Neyagawa, Osaka (Japan).

    2001-10-01

    Recently, ultrashort-pulse lasers with high peak power have been developed, and their application to materials processing is expected as a tool of precision microfabrication. When a high power laser irradiates, a shock wave propagates into the material and dislocations are generated. In this paper, laser shock phenomena of the metal were analyzed using the modified molecular dynamics method, which has been developed by Ohmura and Fukumoto. The main results obtained are summarized as follows: (1) The shock wave induced by the Gaussian beam irradiation propagates radially from the surface to the interior. (2) A lot of dislocations are generated at the solid-liquid interface by the propagation of a shock wave. (3) Some dislocations are moved instantaneously with the velocity of the longitudinal wave when the shock wave passes, and their velocity is not larger than the transverse velocity after the shock wave has passed. (author)

  10. Evaluation of the volatility basis-set approach for the simulation of organic aerosol formation in the Mexico City metropolitan area

    Directory of Open Access Journals (Sweden)

    A. P. Tsimpidi

    2010-01-01

    Full Text Available New primary and secondary organic aerosol modules have been added to PMCAMx, a three dimensional chemical transport model (CTM, for use with the SAPRC99 chemistry mechanism based on recent smog chamber studies. The new modelling framework is based on the volatility basis-set approach: both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. This new framework with the use of the new volatility basis parameters for low-NOx and high-NOx conditions tends to predict 4–6 times higher anthropogenic SOA concentrations than those predicted with the older generation of models. The resulting PMCAMx-2008 was applied in Mexico City Metropolitan Area (MCMA for approximately a week during April 2003 during a period of very low regional biomass burning impact. The emission inventory, which uses as a starting point the MCMA 2004 official inventory, is modified and the primary organic aerosol (POA emissions are distributed by volatility based on dilution experiments. The predicted organic aerosol (OA concentrations peak in the center of Mexico City, reaching values above 40 μg m−3. The model predictions are compared with the results of the Positive Matrix Factorization (PMF analysis of the Aerosol Mass Spectrometry (AMS observations. The model reproduces both Hydrocarbon-like Organic Aerosol (HOA and Oxygenated Organic Aerosol (OOA concentrations and diurnal profiles. The small OA underprediction during the rush-hour periods and overprediction in the afternoon suggest potential improvements to the description of fresh primary organic emissions and the formation of the oxygenated organic aerosols, respectively, although they may also be due to errors in the simulation of dispersion and vertical mixing. However, the AMS OOA data are not specific enough to prove that the model reproduces the organic aerosol

  11. The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

    Science.gov (United States)

    Chen, Jundong

    2018-03-01

    Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

  12. Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics

    DEFF Research Database (Denmark)

    Papaleo, Elena

    2015-01-01

    that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome...... with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties...... simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations....

  13. Molecular Dynamic Simulations of Nanostructured Ceramic Materials on Parallel Computers

    International Nuclear Information System (INIS)

    Vashishta, Priya; Kalia, Rajiv

    2005-01-01

    Large-scale molecular-dynamics (MD) simulations have been performed to gain insight into: (1) sintering, structure, and mechanical behavior of nanophase SiC and SiO2; (2) effects of dynamic charge transfers on the sintering of nanophase TiO2; (3) high-pressure structural transformation in bulk SiC and GaAs nanocrystals; (4) nanoindentation in Si3N4; and (5) lattice mismatched InAs/GaAs nanomesas. In addition, we have designed a multiscale simulation approach that seamlessly embeds MD and quantum-mechanical (QM) simulations in a continuum simulation. The above research activities have involved strong interactions with researchers at various universities, government laboratories, and industries. 33 papers have been published and 22 talks have been given based on the work described in this report

  14. Molecular Dynamics Simulations of displacement cascades in metallic systems

    International Nuclear Information System (INIS)

    Doan, N.V.; Tietze, H.

    1995-01-01

    We use Molecular Dynamics Computer Simulations to investigate defect production induced by energetic displacement cascades up to 10 keV in pure metals (Cu, Ni) and in ordered intermetallic alloys NiAl, Ni 3 Al. Various model potentials were employed to describe the many-body nature of the interactions: the RGL (Rosato-Guillope-Legrand) model was used in pure Cu and Ni simulations; the modified version of the Vitek, Ackland and Cserti potentials (due to Gao, Bacon and Ackland) in Ni 3 Al and the EAM potentials of Foiles and Daw modified by Rubini and Ballone in NiAl, Ni 3 Al were used in alloy simulations. Atomic mixing and disordering were studied into details owing to imaging techniques and determined at different phases of the cascades. Some mixing mechanisms were identified. Our results were compared with existing data and those obtained by similar Molecular Dynamics Simulations available in the literature. (orig.)

  15. Stochastic Simulation of Cardiac Ventricular Myocyte Calcium Dynamics and Waves

    OpenAIRE

    Tuan, Hoang-Trong Minh; Williams, George S. B.; Chikando, Aristide C.; Sobie, Eric A.; Lederer, W. Jonathan; Jafri, M. Saleet

    2011-01-01

    A three dimensional model of calcium dynamics in the rat ventricular myocyte was developed to study the mechanism of calcium homeostasis and pathological calcium dynamics during calcium overload. The model contains 20,000 calcium release units (CRUs) each containing 49 ryanodine receptors. The model simulates calcium sparks with a realistic spontaneous calcium spark rate. It suggests that in addition to the calcium spark-based leak, there is an invisible calcium leak caused by the stochastic ...

  16. The simulation research for the dynamic performance of integrated PWR

    International Nuclear Information System (INIS)

    Yuan Jiandong; Xia Guoqing; Fu Mingyu

    2005-01-01

    The mathematical model of the reactor core of integrated PWR has been studied and simplified properly. With the lumped parameter method, authors have established the mathematical model of the reactor core, including the neutron dynamic equation, the feedback reactivities model and the thermo-hydraulic model of the reactor. Based on the above equations and models, the incremental transfer functions of the reactor core model have been built. By simulation experimentation, authors have compared the dynamic characteristics of the integrated PWR with the traditional dispersed PWR. The simulation results show that the mathematical models and equations are correct. (authors)

  17. Coalescence of silver unidimensional structures by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Perez A, M.; Gutierrez W, C.E.; Mondragon, G.; Arenas, J.

    2007-01-01

    The study of nanoparticles coalescence and silver nano rods phenomena by means of molecular dynamics simulation under the thermodynamic laws is reported. In this work we focus ourselves to see the conditions under which the one can be given one dimension growth of silver nano rods for the coalescence phenomenon among two nano rods or one nano rod and one particle; what allows us to study those structural, dynamic and morphological properties of the silver nano rods to different thermodynamic conditions. The simulations are carried out using the Sutton-Chen potentials of interaction of many bodies that allow to obtain appropriate results with the real physical systems. (Author)

  18. Beam dynamics simulation in the X-ray Compton source

    Energy Technology Data Exchange (ETDEWEB)

    Gladkikh, P.; Karnaukhov, I.; Telegin, Yu.; Shcherbakov, A. E-mail: shcherbakov@kipt.kharkov.ua; Zelinsky, A

    2002-05-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center.

  19. Beam dynamics simulation in the X-ray Compton source

    International Nuclear Information System (INIS)

    Gladkikh, P.; Karnaukhov, I.; Telegin, Yu.; Shcherbakov, A.; Zelinsky, A.

    2002-01-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center

  20. Beam dynamics simulation in the X-ray Compton source

    CERN Document Server

    Gladkikh, P; Telegin, Yu P; Shcherbakov, A; Zelinsky, A

    2002-01-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center.

  1. Dynamic modeling, simulation and control of energy generation

    CERN Document Server

    Vepa, Ranjan

    2013-01-01

    This book addresses the core issues involved in the dynamic modeling, simulation and control of a selection of energy systems such as gas turbines, wind turbines, fuel cells and batteries. The principles of modeling and control could be applied to other non-convention methods of energy generation such as solar energy and wave energy.A central feature of Dynamic Modeling, Simulation and Control of Energy Generation is that it brings together diverse topics in thermodynamics, fluid mechanics, heat transfer, electro-chemistry, electrical networks and electrical machines and focuses on their appli

  2. Lessons Learned From Dynamic Simulations of Advanced Fuel Cycles

    International Nuclear Information System (INIS)

    Piet, Steven J.; Dixon, Brent W.; Jacobson, Jacob J.; Matthern, Gretchen E.; Shropshire, David E.

    2009-01-01

    Years of performing dynamic simulations of advanced nuclear fuel cycle options provide insights into how they could work and how one might transition from the current once-through fuel cycle. This paper summarizes those insights from the context of the 2005 objectives and goals of the Advanced Fuel Cycle Initiative (AFCI). Our intent is not to compare options, assess options versus those objectives and goals, nor recommend changes to those objectives and goals. Rather, we organize what we have learned from dynamic simulations in the context of the AFCI objectives for waste management, proliferation resistance, uranium utilization, and economics. Thus, we do not merely describe 'lessons learned' from dynamic simulations but attempt to answer the 'so what' question by using this context. The analyses have been performed using the Verifiable Fuel Cycle Simulation of Nuclear Fuel Cycle Dynamics (VISION). We observe that the 2005 objectives and goals do not address many of the inherently dynamic discriminators among advanced fuel cycle options and transitions thereof

  3. Dynamic simulation of the NET In-Vessel Handling Unit

    International Nuclear Information System (INIS)

    Reim, J.

    1991-01-01

    During the conceptual design phase of the Next European Torus (NET) a large remote maintenance transporter system, the In-Vessel Handling Unit (IVHU), is being developed. It consists of an articulated boom with four rotational joints, which is mounted on a carrier outside the vessel. This boom will be able to carry master-slave manipulators or special work units. The engineering design is supported by dynamic computations. Main topics of the dynamic simulation are the evaluation of IVHU performance, selection and optimisation of the actuator design and of the control algorithms. This simulation task requires full three-dimensional modelling regarding structural elasticity and non-linear actuator dynamics. The Multibody dynamics of the transporter system are modelled with a commerical analysis package. Elastic links and a precise dynamic actuator model are introduced by applied forces, spring elements and differential equations. The actuator model comprises electric motors, gears and linear control algorithms. Non-linear effects which have an influence on control stability and accuracy are taken into account. Most important effects are backlash and static friction. The simulations concentrate on test and optimisation of the control layout and performance studies for critical remote handling tasks. Simulations for control layout and critical remote maintenance tasks correspond to the design objectives of the transporter system. (orig.)

  4. Dynamic Garment Simulation based on Hybrid Bounding Volume Hierarchy

    Directory of Open Access Journals (Sweden)

    Zhu Dongyong

    2016-12-01

    Full Text Available In order to solve the computing speed and efficiency problem of existing dynamic clothing simulation, this paper presents a dynamic garment simulation based on a hybrid bounding volume hierarchy. It firstly uses MCASG graph theory to do the primary segmentation for a given three-dimensional human body model. And then it applies K-means cluster to do the secondary segmentation to collect the human body’s upper arms, lower arms, upper legs, lower legs, trunk, hip and woman’s chest as the elementary units of dynamic clothing simulation. According to different shapes of these elementary units, it chooses the closest and most efficient hybrid bounding box to specify these units, such as cylinder bounding box and elliptic cylinder bounding box. During the process of constructing these bounding boxes, it uses the least squares method and slices of the human body to get the related parameters. This approach makes it possible to use the least amount of bounding boxes to create close collision detection regions for the appearance of the human body. A spring-mass model based on a triangular mesh of the clothing model is finally constructed for dynamic simulation. The simulation result shows the feasibility and superiority of the method described.

  5. Object Oriented Toolbox for Modelling and Simulation of Dynamical Systems

    DEFF Research Database (Denmark)

    Poulsen, Mikael Zebbelin; Wagner, Falko Jens; Thomsen, Per Grove

    1998-01-01

    This paper presents the results of an ongoing project, dealing with design and implementation of a simulation toolbox based on object oriented modelling techniques. The paper describes an experimental implementation of parts of such a toolbox in C++, and discusses the experiences drawn from that ...... that process. Essential to the work is the focus on simulation of complex dynamical systems, from modelling the single components/subsystems to building complete systemssuch a toolbox in C++, and discusses the experiences drawn from that process....

  6. Physical metrology of aerosols; Metrologie physique des aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Boulaud, D.; Vendel, J. [CEA Saclay, 91 - Gif-sur-Yvette (France). Inst. de Protection et de Surete Nucleaire

    1996-12-31

    The various detection and measuring methods for aerosols are presented, and their selection is related to aerosol characteristics (size range, concentration or mass range), thermo-hydraulic conditions (carrier fluid temperature, pressure and flow rate) and to the measuring system conditions (measuring frequency, data collection speed, cost...). Methods based on aerosol dynamic properties (inertial, diffusional and electrical methods) and aerosol optical properties (localized and integral methods) are described and their performances and applications are compared

  7. Development of high fidelity soot aerosol dynamics models using method of moments with interpolative closure

    KAUST Repository

    Roy, Subrata P.

    2014-01-28

    The method of moments with interpolative closure (MOMIC) for soot formation and growth provides a detailed modeling framework maintaining a good balance in generality, accuracy, robustness, and computational efficiency. This study presents several computational issues in the development and implementation of the MOMIC-based soot modeling for direct numerical simulations (DNS). The issues of concern include a wide dynamic range of numbers, choice of normalization, high effective Schmidt number of soot particles, and realizability of the soot particle size distribution function (PSDF). These problems are not unique to DNS, but they are often exacerbated by the high-order numerical schemes used in DNS. Four specific issues are discussed in this article: the treatment of soot diffusion, choice of interpolation scheme for MOMIC, an approach to deal with strongly oxidizing environments, and realizability of the PSDF. General, robust, and stable approaches are sought to address these issues, minimizing the use of ad hoc treatments such as clipping. The solutions proposed and demonstrated here are being applied to generate new physical insight into complex turbulence-chemistry-soot-radiation interactions in turbulent reacting flows using DNS. © 2014 Copyright Taylor and Francis Group, LLC.

  8. Dynamic Hybrid Simulation of the Lunar Wake During ARTEMIS Crossing

    Science.gov (United States)

    Wiehle, S.; Plaschke, F.; Angelopoulos, V.; Auster, H.; Glassmeier, K.; Kriegel, H.; Motschmann, U. M.; Mueller, J.

    2010-12-01

    The interaction of the highly dynamic solar wind with the Moon is simulated with the A.I.K.E.F. (Adaptive Ion Kinetic Electron Fluid) code for the ARTEMIS P1 flyby on February 13, 2010. The A.I.K.E.F. hybrid plasma simulation code is the improved version of the Braunschweig code. It is able to automatically increase simulation grid resolution in areas of interest during runtime, which greatly increases resolution as well as performance. As the Moon has no intrinsic magnetic field and no ionosphere, the solar wind particles are absorbed at its surface, resulting in the formation of the lunar wake at the nightside. The solar wind magnetic field is basically convected through the Moon and the wake is slowly filled up with solar wind particles. However, this interaction is strongly influenced by the highly dynamic solar wind during the flyby. This is considered by a dynamic variation of the upstream conditions in the simulation using OMNI solar wind measurement data. By this method, a very good agreement between simulation and observations is achieved. The simulations show that the stationary structure of the lunar wake constitutes a tableau vivant in space representing the well-known Friedrichs diagram for MHD waves.

  9. Integrating atomistic molecular dynamics simulations, experiments and network analysis to study protein dynamics: strength in unity

    Directory of Open Access Journals (Sweden)

    Elena ePapaleo

    2015-05-01

    Full Text Available In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome their own limitations. Moreover, now that we have the means to study protein dynamics in great details, we need new tools to understand the information embedded in the protein ensembles and in their dynamic signature. With this aim in mind, we should enrich the current tools for analysis of biomolecular simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations.

  10. Selecting a Dynamic Simulation Modeling Method for Health Care Delivery Research—Part 2: Report of the ISPOR Dynamic Simulation Modeling Emerging Good Practices Task Force

    NARCIS (Netherlands)

    Marshall, Deborah A.; Burgos-Liz, Lina; IJzerman, Maarten Joost; Crown, William; Padula, William V.; Wong, Peter K.; Pasupathy, Kalyan S.; Higashi, Mitchell K.; Osgood, Nathaniel D.

    2015-01-01

    In a previous report, the ISPOR Task Force on Dynamic Simulation Modeling Applications in Health Care Delivery Research Emerging Good Practices introduced the fundamentals of dynamic simulation modeling and identified the types of health care delivery problems for which dynamic simulation modeling

  11. Aerosol Optical Properties and Trace Gas Emissions From Laboratory-Simulated Western US Wildfires

    Science.gov (United States)

    Selimovic, V.; Yokelson, R. J.; Warneke, C.; Roberts, J. M.; De Gouw, J. A.; Reardon, J.; Griffith, D. W. T.

    2017-12-01

    Western wildfires have a major impact on air quality in the US. In the fall of 2016, 107 fires were burned in the large-scale combustion facility at the US Forest Service Missoula Fire Sciences Laboratory as part of the Fire Influence on Regional and Global Environments Experiment (FIREX). Canopy, litter, duff, dead wood, and other fuels from various widespread coniferous and chaparral ecosystems were burned in combinations to represent relevant configurations in the field and as pure components to investigate the effects of individual fuels. The smoke emissions were characterized by a large suite of state-of-the-art instruments. In this study we report emission factor (EF, g compound emitted per kg fuel burned) measurements in fresh smoke of a diverse suite of critically-important trace gases measured by open-path Fourier transform infrared spectroscopy (OP-FTIR). We also report aerosol optical properties (absorption EF, single scattering albedo (SSA) and Ångström absorption exponent (AAE)) as well as black carbon (BC) EF measured by photoacoustic extinctiometers (PAX) at 870 and 401 nm. A careful comparison with available field measurements of wildfires confirms that representative data can be extracted from the lab fire data. The OP-FTIR data show that ammonia (1.65 g kg-1), acetic acid (2.44 g kg-1), and other trace gases are significant emissions not previously measured for US wildfires. The PAX measurements show that brown carbon (BrC) absorption is most dominant for combustion of duff (AAE 7.13) and rotten wood (AAE 4.60): fuels that are consumed in greater amounts during wildfires than prescribed fires. We confirm that about 86% of the aerosol absorption at 401 nm in typical fresh wildfire smoke is due to BrC.

  12. Validating clustering of molecular dynamics simulations using polymer models

    Directory of Open Access Journals (Sweden)

    Phillips Joshua L

    2011-11-01

    Full Text Available Abstract Background Molecular dynamics (MD simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. Results We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. Conclusions We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our

  13. Developments of multibody system dynamics: computer simulations and experiments

    International Nuclear Information System (INIS)

    Yoo, Wan-Suk; Kim, Kee-Nam; Kim, Hyun-Woo; Sohn, Jeong-Hyun

    2007-01-01

    It is an exceptional success when multibody dynamics researchers Multibody System Dynamics journal one of the most highly ranked journals in the last 10 years. In the inaugural issue, Professor Schiehlen wrote an interesting article explaining the roots and perspectives of multibody system dynamics. Professor Shabana also wrote an interesting article to review developments in flexible multibody dynamics. The application possibilities of multibody system dynamics have grown wider and deeper, with many application examples being introduced with multibody techniques in the past 10 years. In this paper, the development of multibody dynamics is briefly reviewed and several applications of multibody dynamics are described according to the author's research results. Simulation examples are compared to physical experiments, which show reasonableness and accuracy of the multibody formulation applied to real problems. Computer simulations using the absolute nodal coordinate formulation (ANCF) were also compared to physical experiments; therefore, the validity of ANCF for large-displacement and large-deformation problems was shown. Physical experiments for large deformation problems include beam, plate, chain, and strip. Other research topics currently being carried out in the author's laboratory are also briefly explained

  14. Potential impact of carbonaceous aerosol on the upper troposphere and lower stratosphere (UTLS) and precipitation during Asian summer monsoon in a global model simulation

    KAUST Repository

    Fadnavis, Suvarna; Kalita, Gayatry; Kumar, K. Ravi; Gasparini, Blaž; Li, Jui-Lin Frank

    2017-01-01

    The model simulation shows that boundary layer aerosols are transported into the monsoon anticyclone by the strong monsoon convection from the Bay of Bengal, southern slopes of the Himalayas and the South China Sea. Doubling of emissions of both BC and OC aerosols over Southeast Asia (10° S–50° N, 65–155° E) shows that lofted aerosols produce significant warming (0.6–1 K) over the Tibetan Plateau (TP) near 400–200 hPa and instability in the middle/upper troposphere. These aerosols enhance radiative heating rates (0.02–0.03 K day−1) near the tropopause. The enhanced carbonaceous aerosols alter aerosol radiative forcing (RF) at the surface by −4.74 ± 1.42 W m−2, at the top of the atmosphere (TOA) by +0.37 ± 0.26 W m−2 and in the atmosphere by +5.11 ± 0.83 W m−2 over the TP and Indo-Gangetic Plain region (15–35° N, 80–110° E). Atmospheric warming increases vertical velocities and thereby cloud ice in the upper troposphere. Aerosol induced anomalous warming over the TP facilitates the relative strengthening of the monsoon Hadley circulation and increases moisture inflow by strengthening the cross-equatorial monsoon jet. This increases precipitation amounts over India (1–4 mm day−1) and eastern China (0.2–2 mm day−1). These results are significant at the 99 % confidence level.

  15. Aerosol Effects on Microphysical Processes, Storm Structure, and Cold Pool Strength in Simulated Supercell Thunderstorms from VORTEX-2 and VORTEX-SE

    Science.gov (United States)

    Guo, M.; Dawson, D. T., II; Baldwin, M. E.; Mansell, E. R.

    2017-12-01

    The cloud condensation nuclei (CCN) concentration has been found to strongly affect microphysical, dynamical and thermodynamical processes in supercells and other deep convective storms. Moreover, recent simulation studies have shown aerosols effects differ between higher- and lower-CAPE environments. Owing to the known sensitivity of severe storms to microphysical differences, studying the impact of aerosols supercell storms different environments is of clear societal importance. Tornadic environments in the southwastern U.S. are generally characterized by lower magnitudes CAPE and deeper tropospheric moisture than those in the Great Plains. These two regions were the focus of Verification of the Origins of Rotation in Tornadoes Experiment (VORTEX)-2 and VORTEX-Southeast (SE) field campaigns, respectively. In our study, we simulate several cases from VORTEX-2 and -SE with the Advanced Regional Prediction System (ARPS) Model at 6 different CCN concentrations (100-3000 cm-3). We use NSSL 3-moment microphysics parameterization schemeto explicitly predict precipitation particle size distributions and microphysirocess rates. Overall, storms under the higher-CAPE VORTEX-2 environments are more sensitiveto the change of CCN than those under the lower-CAPE VORTEX-SE environments. Updraft volume decreases as CCN increases for the VORTEX-2 cases, whereas the opposite is true but with a much weaker trend for the VORTEX-SE cases. Moreover, the cold pool strength drops dramatically as CCN surpasses 1000 cm-3n the VORTEX-2 cases but barely changes for the VORTEX-SE cases. Through a microphysics budget analysis, we show the change of the importance of ice processes is key to the differing sensitivities. in the VORTEX-2 cases, deposition to ice nuclei, cloud drop freezing and rain drop freezing in the upper levels (5-11km) contribute more to latent heating since more rain and cloud drops are lifted above the freezing level due to stronger updrafts. For CCN concentration over 1000

  16. Molecular dynamics simulations of oscillatory flows in microfluidic channels

    DEFF Research Database (Denmark)

    Hansen, J.S.; Ottesen, Johnny T.

    2006-01-01

    In this paper we apply the direct non-equilibrium molecular dynamics technique to oscillatory flows of fluids in microscopic channels. Initially, we show that the microscopic simulations resemble the macroscopic predictions based on the Navier–Stokes equation very well for large channel width, high...... density and low temperature. Further simulations for high temperature and low density show that the non-slip boundary condition traditionally used in the macroscopic equation is greatly compromised when the fluid–wall interactions are the same as the fluid–fluid interactions. Simulations of a system...

  17. A statistical-dynamical downscaling procedure for global climate simulations

    International Nuclear Information System (INIS)

    Frey-Buness, A.; Heimann, D.; Sausen, R.; Schumann, U.

    1994-01-01

    A statistical-dynamical downscaling procedure for global climate simulations is described. The procedure is based on the assumption that any regional climate is associated with a specific frequency distribution of classified large-scale weather situations. The frequency distributions are derived from multi-year episodes of low resolution global climate simulations. Highly resolved regional distributions of wind and temperature are calculated with a regional model for each class of large-scale weather situation. They are statistically evaluated by weighting them with the according climate-specific frequency. The procedure is exemplarily applied to the Alpine region for a global climate simulation of the present climate. (orig.)

  18. Three-dimensional dust aerosol distribution and extinction climatology over northern Africa simulated with the ALADIN numerical prediction model from 2006 to 2010

    Science.gov (United States)

    Mokhtari, M.; Tulet, P.; Fischer, C.; Bouteloup, Y.; Bouyssel, F.; Brachemi, O.

    2015-08-01

    The seasonal cycle and optical properties of mineral dust aerosols in northern Africa were simulated for the period from 2006 to 2010 using the numerical atmospheric model ALADIN (Aire Limitée Adaptation dynamique Développement InterNational) coupled to the surface scheme SURFEX (SURFace EXternalisée). The particularity of the simulations is that the major physical processes responsible for dust emission and transport, as well as radiative effects, are taken into account on short timescales and at mesoscale resolution. The aim of these simulations is to quantify the dust emission and deposition, locate the major areas of dust emission and establish a climatology of aerosol optical properties in northern Africa. The mean monthly aerosol optical thickness (AOT) simulated by ALADIN is compared with the AOTs derived from the standard Dark Target (DT) and Deep Blue (DB) algorithms of the Aqua-MODIS (MODerate resolution Imaging Spectroradiometer) products over northern Africa and with a set of sun photometer measurements located at Banizoumbou, Cinzana, Soroa, Mbour and Cape Verde. The vertical distribution of dust aerosol represented by extinction profiles is also analysed using CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) observations. The annual dust emission simulated by ALADIN over northern Africa is 878 Tg year-1. The Bodélé Depression appears to be the main area of dust emission in northern Africa, with an average estimate of about 21.6 Tg year-1. The simulated AOTs are in good agreement with satellite and sun photometer observations. The positions of the maxima of the modelled AOTs over northern Africa match the observed positions, and the ALADIN simulations satisfactorily reproduce the various dust events over the 2006-2010 period. The AOT climatology proposed in this paper provides a solid database of optical properties and consolidates the existing climatology over this region derived from satellites, the AERONET network and regional climate

  19. Dynamic simulation of a steam generator by neural networks

    International Nuclear Information System (INIS)

    Masini, R.; Padovani, E.; Ricotti, M.E.; Zio, E.

    1999-01-01

    Numerical simulation by computers of the dynamic evolution of complex systems and components is a fundamental phase of any modern engineering design activity. This is of particular importance for risk-based design projects which require that the system behavior be analyzed under several and often extreme conditions. The traditional methods of simulation typically entail long, iterative, processes which lead to large simulation times, often exceeding the transients real time. Artificial neural networks (ANNs) may be exploited in this context, their advantages residing mainly in the speed of computation, in the capability of generalizing from few examples, in the robustness to noisy and partially incomplete data and in the capability of performing empirical input-output mapping without complete knowledge of the underlying physics. In this paper we present a novel approach to dynamic simulation by ANNs based on a superposition scheme in which a set of networks are individually trained, each one to respond to a different input forcing function. The dynamic simulation of a steam generator is considered as an example to show the potentialities of this tool and to point out the difficulties and crucial issues which typically arise when attempting to establish an efficient neural network simulator. The structure of the networks system is such to feedback, at each time step, a portion of the past evolution of the transient and this allows a good reproduction of also non-linear dynamic behaviors. A nice characteristic of the approach is that the modularization of the training reduces substantially its burden and gives this neural simulation tool a nice feature of transportability. (orig.)

  20. Simulation Analysis of Helicopter Ground Resonance Nonlinear Dynamics

    Science.gov (United States)

    Zhu, Yan; Lu, Yu-hui; Ling, Ai-min

    2017-07-01

    In order to accurately predict the dynamic instability of helicopter ground resonance, a modeling and simulation method of helicopter ground resonance considering nonlinear dynamic characteristics of components (rotor lead-lag damper, landing gear wheel and absorber) is presented. The numerical integral method is used to calculate the transient responses of the body and rotor, simulating some disturbance. To obtain quantitative instabilities, Fast Fourier Transform (FFT) is conducted to estimate the modal frequencies, and the mobile rectangular window method is employed in the predictions of the modal damping in terms of the response time history. Simulation results show that ground resonance simulation test can exactly lead up the blade lead-lag regressing mode frequency, and the modal damping obtained according to attenuation curves are close to the test results. The simulation test results are in accordance with the actual accident situation, and prove the correctness of the simulation method. This analysis method used for ground resonance simulation test can give out the results according with real helicopter engineering tests.

  1. Aerosol Drug Delivery During Noninvasive Positive Pressure Ventilation: Effects of Intersubject Variability and Excipient Enhanced Growth.

    Science.gov (United States)

    Walenga, Ross L; Longest, P Worth; Kaviratna, Anubhav; Hindle, Michael

    2017-06-01

    Nebulized aerosol drug delivery during the administration of noninvasive positive pressure ventilation (NPPV) is commonly implemented. While studies have shown improved patient outcomes for this therapeutic approach, aerosol delivery efficiency is reported to be low with high variability in lung-deposited dose. Excipient enhanced growth (EEG) aerosol delivery is a newly proposed technique that may improve drug delivery efficiency and reduce intersubject aerosol delivery variability when coupled with NPPV. A combined approach using in vitro experiments and computational fluid dynamics (CFD) was used to characterize aerosol delivery efficiency during NPPV in two new nasal cavity models that include face mask interfaces. Mesh nebulizer and in-line dry powder inhaler (DPI) sources of conventional and EEG aerosols were both considered. Based on validated steady-state CFD predictions, EEG aerosol delivery improved lung penetration fraction (PF) values by factors ranging from 1.3 to 6.4 compared with conventional-sized aerosols. Furthermore, intersubject variability in lung PF was very high for conventional aerosol sizes (relative differences between subjects in the range of 54.5%-134.3%) and was reduced by an order of magnitude with the EEG approach (relative differences between subjects in the range of 5.5%-17.4%). Realistic in vitro experiments of cyclic NPPV demonstrated similar trends in lung delivery to those observed with the steady-state simulations, but with lower lung delivery efficiencies. Reaching the lung delivery efficiencies reported with the steady-state simulations of 80%-90% will require synchronization of aerosol administration during inspiration and reducing the size of the EEG aerosol delivery unit. The EEG approach enabled high-efficiency lung delivery of aerosols administered during NPPV and reduced intersubject aerosol delivery variability by an order of magnitude. Use of an in-line DPI device that connects to the NPPV mask appears to be a

  2. Computational Dehydration of Crystalline Hydrates Using Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Larsen, Anders Støttrup; Rantanen, Jukka; Johansson, Kristoffer E

    2017-01-01

    Molecular dynamics (MD) simulations have evolved to an increasingly reliable and accessible technique and are today implemented in many areas of biomedical sciences. We present a generally applicable method to study dehydration of hydrates based on MD simulations and apply this approach...... to the dehydration of ampicillin trihydrate. The crystallographic unit cell of the trihydrate is used to construct the simulation cell containing 216 ampicillin and 648 water molecules. This system is dehydrated by removing water molecules during a 2200 ps simulation, and depending on the computational dehydration....... The structural changes could be followed in real time, and in addition, an intermediate amorphous phase was identified. The computationally identified dehydrated structure (anhydrate) was slightly different from the experimentally known anhydrate structure suggesting that the simulated computational structure...

  3. Using simulation to assess the opportunities of dynamic waste collection

    NARCIS (Netherlands)

    Mes, Martijn R.K.; Bangsow, S.

    2012-01-01

    In this chapter, we illustrate the use of discrete event simulation to evaluate how dynamic planning methodologies can be best applied for the collection of waste from underground containers. We present a case study that took place at the waste collection company Twente Milieu, located in The

  4. Using Simulation to Assess the Opportunities of Dynamic Waste Collection

    NARCIS (Netherlands)

    Mes, Martijn R.K.

    In this paper, we illustrate the use of discrete event simulation to evaluate how dynamic planning methodologies can be best applied for the collection of waste from underground containers. We present a case study that took place at the waste collection company Twente Milieu, located in The

  5. Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter V.; Tryggvason, Tryggvi

    An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution will be introduced for improvement of the predictions of both the energy consumption and the indoor environment. The building energy performance...

  6. Accurate simulation dynamics of microscopic filaments using "caterpillar" Oseen hydrodynamics

    NARCIS (Netherlands)

    Bailey, A.G.; Lowe, C.P.; Pagonabarraga, I.; Cosentino Lagomarsino, M.

    2009-01-01

    Microscopic semiflexible filaments suspended in a viscous fluid are widely encountered in biophysical problems. The classic example is the flagella used by microorganisms to generate propulsion. Simulating the dynamics of these filaments numerically is complicated because of the coupling between the

  7. Effects of transition on wind tunnel simulation of vehicel dynamics

    Science.gov (United States)

    Ericsson, L. E.

    Among the many problems the test engineer faces when trying to simulate full-scale vehicle dynamics in a wind tunnel test is the fact that the test usually will be performed at Reynolds numbers far below those existing on the full-scale vehicle. It is found that a severe scaling problem may exist even in the case of attached flow. The strong coupling existing between boundary layer transition and vehicle motion can cause the wind tunnel results to be very misleading, in some cases dangerously so. For example, the subscale test could fail to show a dynamic stability problem existing in full-scale flight, or, conversely, show one that does not exist. When flow separation occurs together with boundary layer transition, the scaling problem becomes more complicated, and the potential for dangerously misleading subscale test results increases. The existing literature is reviewed to provide examples of the different types of dynamic simulation problems that the test engineer is likely to face. It should be emphasized that the difficulties presented by transition effects in the case of wind tunnel simulation of vehicle dynamics apply to the same extent to numeric simulation methods.

  8. Ab initio molecular dynamics simulation of laser melting of silicon

    NARCIS (Netherlands)

    Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

    1996-01-01

    The method of ab initio molecular dynamics, based on finite temperature density functional theory, is used to simulate laser heating of crystal silicon. We have found that a high concentration of excited electrons dramatically weakens the covalent bond. As a result, the system undergoes a melting

  9. Simulating Poverty and Inequality Dynamics in Developing Countries

    Science.gov (United States)

    Ansoms, An; Geenen, Sara

    2012-01-01

    This article considers how the simulation game of DEVELOPMENT MONOPOLY provides insight into poverty and inequality dynamics in a development context. It first discusses how the game is rooted in theoretical and conceptual frameworks on poverty and inequality. Subsequently, it reflects on selected playing experiences, with special focus on the…

  10. Simulation of the substrate cavity dynamics of quercetinase

    NARCIS (Netherlands)

    van den Bosch, M; Swart, M; van Gunsteren, WF; Canters, GW

    2004-01-01

    Molecular dynamics (MD) simulations have been performed on quercetin 2,3 dioxygenase (2,3QD) to study the mobility and flexibility of the substrate cavity. 2,3QD is the only firmly established Cu-containing dioxygenase known so far. It catalyses the breakage of the O-heterocycle of flavonols. The

  11. Microsecond atomic-scale molecular dynamics simulations of polyimides

    NARCIS (Netherlands)

    Lyulin, S.V.; Gurtovenko, A.A.; Larin, S.V.; Nazarychev, V.M.; Lyulin, A.V.

    2013-01-01

    We employ microsecond atomic-scale molecular dynamics simulations to get insight into the structural and thermal properties of heat-resistant bulk polyimides. As electrostatic interactions are essential for the polyimides considered, we propose a two-step equilibration protocol that includes long

  12. Simulating an arbitrary number of flavors of dynamical overlap fermions

    International Nuclear Information System (INIS)

    DeGrand, T.; Schaefer, S.

    2006-05-01

    We present a set of related Hybrid Monte Carlo methods to simulate an arbitrary number of dynamical overlap fermions. Each fermion is represented by a chiral pseudo-fermion field. The new algorithm reduces critical slowing down in the chiral limit and for sectors of nontrivial topology. (Orig.)

  13. Efficient dynamic simulation of flexible link manipulators with PID control

    NARCIS (Netherlands)

    Aarts, Ronald G.K.M.; Jonker, Jan B.; Mook, D.T.; Balachandran, B.

    2001-01-01

    For accurate simulations of the dynamic behavior of flexible manipulators the combination of a perturbation method and modal analysis is proposed. First, the vibrational motion is modeled as a first-order perturbation of a nominal rigid link motion. The vibrational motion is then described by a set

  14. Molecular dynamics simulations and free energy profile of ...

    Indian Academy of Sciences (India)

    aDepartment of Chemical Engineering, bDepartment of Chemistry, Amirkabir University of Technology,. 15875-4413 ... Lipid bilayers; Paracetamol; free energy; molecular dynamics simulation; membrane. 1. ..... bilayer is less favourable due to the hydrophobic nature .... Orsi M and Essex J W 2010 Soft Matter 6 3797. 54.

  15. Molecular dynamics simulations of lipid vesicle fusion in atomic detail

    NARCIS (Netherlands)

    Knecht, Volker; Marrink, Siewert-Jan

    The fusion of a membrane-bounded vesicle with a target membrane is a key step in intracellular trafficking, exocytosis, and drug delivery. Molecular dynamics simulations have been used to study the fusion of small unilamellar vesicles composed of a dipalmitoyl-phosphatidylcholine (DPPC)/palmitic

  16. Dynamical simulation of heavy ion collisions; VUU and QMD method

    International Nuclear Information System (INIS)

    Niita, Koji

    1992-01-01

    We review two simulation methods based on the Vlasov-Uehling-Uhlenbeck (VUU) equation and Quantum Molecular Dynamics (QMD), which are the most widely accepted theoretical framework for the description of intermediate-energy heavy-ion reactions. We show some results of the calculations and compare them with the experimental data. (author)

  17. Molecular dynamics simulations on PGLa using NMR orientational constraints

    Energy Technology Data Exchange (ETDEWEB)

    Sternberg, Ulrich, E-mail: ulrich.sternberg@partner.kit.edu; Witter, Raiker [Tallinn University of Technology, Technomedicum (Estonia)

    2015-11-15

    NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

  18. A new simulation algorithm for lattice QCD with dynamical quarks

    CERN Document Server

    Bunk, B.; Jegerlehner, B.; Luscher, M.; Simma, H.; Sommer, R.; Bunk, B; Jansen, K; Jegerlehner, B; Luscher, M; Simma, H

    1994-01-01

    A previously introduced multi-boson technique for the simulation of QCD with dynamical quarks is described and some results of first test runs on a 6^3\\times12 lattice with Wilson quarks and gauge group SU(2) are reported.

  19. Multi-Model Simulations of Aerosol and Ozone Radiative Forcing Due to Anthropogenic Emission Changes During the Period 1990-2015

    Science.gov (United States)

    Myhre, Gunnar; Aas, Wenche; Ribu, Cherian; Collins, William; Faluvegi, Gregory S.; Flanner, Mark; Forster, Piers; Hodnebrog, Oivind; Klimont, Zbigniew; Lund, Marianne T.

    2017-01-01

    Over the past few decades, the geographical distribution of emissions of substances that alter the atmospheric energy balance has changed due to economic growth and air pollution regulations. Here, we show the resulting changes to aerosol and ozone abundances and their radiative forcing using recently updated emission data for the period 1990-2015, as simulated by seven global atmospheric composition models. The models broadly reproduce large-scale changes in surface aerosol and ozone based on observations (e.g. 1 to 3 percent per year in aerosols over the USA and Europe). The global mean radiative forcing due to ozone and aerosol changes over the 1990-2015 period increased by 0.17 plus or minus 0.08 watts per square meter, with approximately one-third due to ozone. This increase is more strongly positive than that reported in IPCC AR5 (Intergovernmental Panel on Climate Change Fifth Assessment Report). The main reasons for the increased positive radiative forcing of aerosols over this period are the substantial reduction of global mean SO2 emissions, which is stronger in the new emission inventory compared to that used in the IPCC analysis, and higher black carbon emissions.

  20. Simulation of the effects of aerosol on mixed-phase orographic clouds using the WRF model with a detailed bin microphysics scheme

    Science.gov (United States)

    Xiao, Hui; Yin, Yan; Jin, Lianji; Chen, Qian; Chen, Jinghua

    2015-08-01

    The Weather Research Forecast (WRF) mesoscale model coupled with a detailed bin microphysics scheme is used to investigate the impact of aerosol particles serving as cloud condensation nuclei and ice nuclei on orographic clouds and precipitation. A mixed-phase orographic cloud developed under two scenarios of aerosol (a typical continental background and a relatively polluted urban condition) and ice nuclei over an idealized mountain is simulated. The results show that, when the initial aerosol condition is changed from the relatively clean case to the polluted scenario, more droplets are activated, leading to a delay in precipitation, but the precipitation amount over the terrain is increased by about 10%. A detailed analysis of the microphysical processes indicates that ice-phase particles play an important role in cloud development, and their contribution to precipitation becomes more important with increasing aerosol particle concentrations. The growth of ice-phase particles through riming and Wegener-Bergeron-Findeisen regime is more effective under more polluted conditions, mainly due to the increased number of droplets with a diameter of 10-30 µm. Sensitivity tests also show that a tenfold increase in the concentration of ice crystals formed from ice nucleation leads to about 7% increase in precipitation, and the sensitivity of the precipitation to changes in the concentration and size distribution of aerosol particles is becoming less pronounced when the concentration of ice crystals is also increased.

  1. Dynamic simulation for effective workforce management in new product development

    Directory of Open Access Journals (Sweden)

    M. Mutingi

    2012-10-01

    Full Text Available Effective planning and management of workforce for new product development (NPD projects is a great challenge to many organisations, especially in the presence of engineering changes during the product development process. The management objective in effective workforce management is to recruit, develop and deploy the right people at the right place at the right time so as to fulfill organizational objectives. In this paper, we propose a dynamic simulation model to address the workforce management problem in a typical NPD project consisting of design, prototyping, and production phases. We assume that workforce demand is a function of project work remaining and the current available skill pool. System dynamics simulation concepts are used to capture the causality relationships and feedback loops in the workforce system from a systems thinking. The evaluation of system dynamics simulation reveals the dynamic behaviour in NPD workforce management systems and shows how adaptive dynamic recruitment and training decisions can effectively balance the workforce system during the NPD process.

  2. Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Vijaykumar, Adithya, E-mail: vijaykumar@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands); van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Bolhuis, Peter G. [van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Rein ten Wolde, Pieter, E-mail: p.t.wolde@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands)

    2015-12-07

    In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

  3. Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

    International Nuclear Information System (INIS)

    Vijaykumar, Adithya; Bolhuis, Peter G.; Rein ten Wolde, Pieter

    2015-01-01

    In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level

  4. Dynamic simulation of sustainable farm development scenarios using cognitive modeling

    Directory of Open Access Journals (Sweden)

    Tuzhyk Kateryna

    2017-03-01

    Full Text Available Dynamic simulation of sustainable farm development scenarios using cognitive modeling. The paper presents a dynamic simulation system of sustainable development scenarios on farms using cognitive modeling. The system incorporates relevant variables which affect the sustainable development of farms. Its user provides answers to strategic issues connected with the level of farm sustainability over a long-term perspective of dynamic development. The work contains a description of the model structure as well as the results of simulations carried out on 16 farms in northern Ukraine. The results show that the process of sustainability is based mainly on the potential for innovation in agricultural production and biodiversity. The user is able to simulate various scenarios for the sustainable development of a farm and visualize the influence of factors on the economic and social situation, as well as on environmental aspects. Upon carrying out a series of simulations, it was determined that the development of farms characterized by sustainable development is based on additional profit, which serves as the main motivation for transforming a conventional farm into a sustainable one. Nevertheless, additional profit is not the only driving force in the system of sustainable development. The standard of living, market condition, and legal regulations as well as government support also play a significant motivational role.

  5. Liquid-vapor coexistence by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Baranyai, Andras; Cummings, Peter T.

    2000-01-01

    We present a simple and consistent molecular dynamics algorithm for determining the equilibrium properties of a bulk liquid and its coexisting vapor phase. The simulation follows the dynamics of the two systems simultaneously while maintaining the volume and the number of particles of the composite system fixed. The thermostat can constrain either the total energy or the temperature at a desired value. Division of the extensive properties between the two phases is governed by the difference of the corresponding intensive state variables. Particle numbers are continuous variables and vary only in virtual sense, i.e., the real sizes of the two systems are the same and do not change during the course of the simulation. Calculation of the chemical potential is separate from the dynamics; thus, one can replace the particle exchange step with other method if it improves the efficiency of the code. (c) 2000 American Institute of Physics

  6. On the characteristics of a numerical fluid dynamics simulator

    International Nuclear Information System (INIS)

    Winkler, K.H.A.; Norman, M.L.; Norton, J.L.

    1986-01-01

    John von Neumann envisioned scientists and mathematicians analyzing and controlling their numerical experiments on nonlinear dynamic systems interactively. The authors describe their concept of a real-time Numerical Fluid Dynamics Simulator NFDS. The authors envision the NFDS to be composed of simulation processors, data storage devices, and image processing devices of extremely high power and capacity, interconnected by very high throughput communication channels. They present individual component performance requirements for both real-time and playback operating modes of the NFDS, using problems of current interest in fluid dynamics as examples. Scaling relations are derived showing the dependence of system requirements on the dimensionality and complexity of the numerical model. The authors conclude by extending their analysis to the system requirements posed in modeling the more involved physics of radiation hydrodynamics

  7. Beam dynamics simulation of W-band photo injector

    International Nuclear Information System (INIS)

    Zhu Xiongwei

    2002-01-01

    The authors present a beam dynamics simulation study on 1.6 cell, high gradient W-Band photocathode RF gun which is capable of generating and accelerating 300 pC electron bunch. The design system is made up of 91.392 GHz photocathode RF gun and 91.392 GHz travelling wave linac cells. Based on the numerical simulation using SUPERFISH and PARMELA and the conventional RF linac scaling law, the design will produce 300 pC at 1.74 MeV with bunch length 0.72 ps and normalized transverse emittance 0.55 mm mrad. The authors study the beam dynamics in high frequency and high gradient; due to the high gradient, the ponderomotive effect plays an important role in beam dynamics; the authors found the ponderomotive effect still exist with only the fundamental space harmonics (synchrotron mode) due to the coupling of the transverse and longitudinal motion

  8. Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

    Science.gov (United States)

    Bolhuis, Peter

    Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.

  9. Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

    Energy Technology Data Exchange (ETDEWEB)

    Wei Gu; Garcia, A.E.; Schoenborn, B.P. [Los Alamos National Laboratory, NM (United States)

    1994-12-31

    Molecular dynamics simulations were performed on CO myoglobin to evaluate the stability of the bound water molecules as determined in a neutron diffraction analysis. The myoglobin structure derived from the neutron analysis provided the starting coordinate set used in the simulations. The simulations show that only a few water molecules are tightly bound to protein atoms, while most solvent molecules are labile, breaking and reforming hydrogen bonds. Comparison between myoglobin in solution and in a single crystal highlighted some of the packing effects on the solvent structure and shows that water solvent plays an indispensable role in protein dynamics and structural stability. The described observations explain some of the differences in the experimental results of protein hydration as observed in NMR, neutron and X-ray diffraction studies.

  10. Molecular Dynamics Simulations of Water Droplets On Hydrophilic Silica Surfaces

    DEFF Research Database (Denmark)

    Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.

    2009-01-01

    and DNA microarrays technologies.Although extensive experimental, theoretical and computational work has been devoted to study the nature of the interaction between silica and water, at the molecular level a complete understanding of silica-water systems has not been reached. Contact angle computations...... dynamics (MD) simulations of a hydrophilic air-water-silica system using the MD package FASTTUBE. We employ quantum chemistry calculation to obtain air-silica interaction parameters for the simulations. Our simulations are based in the following force fields: i) The silica-silica interaction is based...... of water droplets on silica surfaces offers a useful fundamental and quantitative measurement in order to study chemical and physical properties of water-silica systems. For hydrophobic systems the static and dynamic properties of the fluid-solid interface are influenced by the presence of air. Hence...

  11. Simulation of the Dynamic Inefficiency of the CMS Pixel Detector

    CERN Document Server

    INSPIRE-00380273

    2015-05-07

    The Pixel Detector is the innermost part of the CMS Tracker. It therefore has to prevail in the harshest environment in terms of particle fluence and radiation. There are several mechanisms that may decrease the efficiency of the detector. These are mainly caused by data acquisition (DAQ) problems and/or Single Event Upsets (SEU). Any remaining efficiency loss is referred to as the dynamic inefficiency. It is caused by various mechanisms inside the Readout Chip (ROC) and depends strongly on the data occupancy. In the 2012 data, at high values of instantaneous luminosity the inefficiency reached 2\\% (in the region closest to the interaction point) which is not negligible. In the 2015 run higher instantaneous luminosity is expected, which will result in lower efficiencies; therefore this effect needs to be understood and simulated. A data-driven method has been developed to simulate dynamic inefficiency, which has been shown to successfully simulate the effects.

  12. Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

    International Nuclear Information System (INIS)

    Wei Gu; Garcia, A.E.; Schoenborn, B.P.

    1994-01-01

    Molecular dynamics simulations were performed on CO myoglobin to evaluate the stability of the bound water molecules as determined in a neutron diffraction analysis. The myoglobin structure derived from the neutron analysis provided the starting coordinate set used in the simulations. The simulations show that only a few water molecules are tightly bound to protein atoms, while most solvent molecules are labile, breaking and reforming hydrogen bonds. Comparison between myoglobin in solution and in a single crystal highlighted some of the packing effects on the solvent structure and shows that water solvent plays an indispensable role in protein dynamics and structural stability. The described observations explain some of the differences in the experimental results of protein hydration as observed in NMR, neutron and X-ray diffraction studies

  13. Haptization of molecular dynamics simulation with thermal display

    International Nuclear Information System (INIS)

    Tamura, Yuichi; Fujiwara, Susumu; Nakamura, Hiroaki

    2010-01-01

    Thermal display, which is a type of haptic display, is effective in providing intuitive information of temperature. However, in many studies, the user has assumed a sitting position during the use of these devices. In contrast, the user generally watches 3D objects while standing and walking around in large-scale virtual reality system, In addition, in scientific visualization, the response time is very important for observing physical phenomena, especially for dynamic numerical simulation. One solution is to provide two types of thermal information: information about the rate of thermal change and information about the actual temperature. We propose a thermal display with two Peltier elements which can show above two pairs of information and the result (for example energy and temperature, as thermal information) of numerical simulation. Finally, we represent an example of visualizing and haptizing the result of molecular dynamics simulation. (author)

  14. Parallel alternating direction preconditioner for isogeometric simulations of explicit dynamics

    KAUST Repository

    Łoś, Marcin

    2015-04-27

    In this paper we present a parallel implementation of the alternating direction preconditioner for isogeometric simulations of explicit dynamics. The Alternating Direction Implicit (ADI) algorithm, belongs to the category of matrix-splitting iterative methods, was proposed almost six decades ago for solving parabolic and elliptic partial differential equations, see [1–4]. The new version of this algorithm has been recently developed for isogeometric simulations of two dimensional explicit dynamics [5] and steady-state diffusion equations with orthotropic heterogenous coefficients [6]. In this paper we present a parallel version of the alternating direction implicit algorithm for three dimensional simulations. The algorithm has been incorporated as a part of PETIGA an isogeometric framework [7] build on top of PETSc [8]. We show the scalability of the parallel algorithm on STAMPEDE linux cluster up to 10,000 processors, as well as the convergence rate of the PCG solver with ADI algorithm as preconditioner.

  15. A Thermodynamic Library for Simulation and Optimization of Dynamic Processes

    DEFF Research Database (Denmark)

    Ritschel, Tobias Kasper Skovborg; Gaspar, Jozsef; Jørgensen, John Bagterp

    2017-01-01

    Process system tools, such as simulation and optimization of dynamic systems, are widely used in the process industries for development of operational strategies and control for process systems. These tools rely on thermodynamic models and many thermodynamic models have been developed for different...... compounds and mixtures. However, rigorous thermodynamic models are generally computationally intensive and not available as open-source libraries for process simulation and optimization. In this paper, we describe the application of a novel open-source rigorous thermodynamic library, ThermoLib, which...... is designed for dynamic simulation and optimization of vapor-liquid processes. ThermoLib is implemented in Matlab and C and uses cubic equations of state to compute vapor and liquid phase thermodynamic properties. The novelty of ThermoLib is that it provides analytical first and second order derivatives...

  16. Molecular dynamics simulations of a lithium/sodium carbonate mixture.

    Science.gov (United States)

    Ottochian, Alistar; Ricca, Chiara; Labat, Frederic; Adamo, Carlo

    2016-03-01

    The diffusion and ionic conductivity of Li x Na1-x CO3 salt mixtures were studied by means of Molecular Dynamics (MD) simulations, using the Janssen and Tissen model (Janssen and Tissen, Mol Simul 5:83-98; 1990). These salts have received particular attention due to their central role in fuel cells technology, and reliable numerical methods that could perform as important interpretative tool of experimental data are thus required but still lacking. The chosen computational model nicely reproduces the main structural behaviour of the pure Li2CO3, Na2CO3 and K2CO3 carbonates, but also of their Li/K and Li/Na mixtures. However, it fails to accurately describe dynamic properties such as activation energies of diffusion and conduction processes, outlining the need to develop more accurate models for the simulation of molten salt carbonates.

  17. Software life cycle dynamic simulation model: The organizational performance submodel

    Science.gov (United States)

    Tausworthe, Robert C.

    1985-01-01

    The submodel structure of a software life cycle dynamic simulation model is described. The software process is divided into seven phases, each with product, staff, and funding flows. The model is subdivided into an organizational response submodel, a management submodel, a management influence interface, and a model analyst interface. The concentration here is on the organizational response model, which simulates the performance characteristics of a software development subject to external and internal influences. These influences emanate from two sources: the model analyst interface, which configures the model to simulate the response of an implementing organization subject to its own internal influences, and the management submodel that exerts external dynamic control over the production process. A complete characterization is given of the organizational response submodel in the form of parameterized differential equations governing product, staffing, and funding levels. The parameter values and functions are allocated to the two interfaces.

  18. Why we simulate negated information: a dynamic pragmatic account.

    Science.gov (United States)

    Tian, Ye; Breheny, Richard; Ferguson, Heather J

    2010-12-01

    A well-established finding in the simulation literature is that participants simulate the positive argument of negation soon after reading a negative sentence, prior to simulating a scene consistent with the negated sentence (Kaup, Ludtke, & Zwaan, 2006; Kaup, Yaxley, Madden, Zwaan, & Ludtke, 2007). One interpretation of this finding is that negation requires two steps to process: first represent what is being negated then "reject" that in favour of a representation of a negation-consistent state of affairs (Kaup et al., 2007). In this paper we argue that this finding with negative sentences could be a by-product of the dynamic way that language is interpreted relative to a common ground and not the way that negation is represented. We present a study based on Kaup et al. (2007) that tests the competing accounts. Our results suggest that some negative sentences are not processed in two steps, but provide support for the alternative, dynamic account.

  19. Probing the limits of metal plasticity with molecular dynamics simulations

    Science.gov (United States)

    Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas; Bulatov, Vasily V.

    2017-10-01

    Ordinarily, the strength and plasticity properties of a metal are defined by dislocations--line defects in the crystal lattice whose motion results in material slippage along lattice planes. Dislocation dynamics models are usually used as mesoscale proxies for true atomistic dynamics, which are computationally expensive to perform routinely. However, atomistic simulations accurately capture every possible mechanism of material response, resolving every ``jiggle and wiggle'' of atomic motion, whereas dislocation dynamics models do not. Here we present fully dynamic atomistic simulations of bulk single-crystal plasticity in the body-centred-cubic metal tantalum. Our goal is to quantify the conditions under which the limits of dislocation-mediated plasticity are reached and to understand what happens to the metal beyond any such limit. In our simulations, the metal is compressed at ultrahigh strain rates along its [001] crystal axis under conditions of constant pressure, temperature and strain rate. To address the complexity of crystal plasticity processes on the length scales (85-340 nm) and timescales (1 ns-1μs) that we examine, we use recently developed methods of in situ computational microscopy to recast the enormous amount of transient trajectory data generated in our simulations into a form that can be analysed by a human. Our simulations predict that, on reaching certain limiting conditions of strain, dislocations alone can no longer relieve mechanical loads; instead, another mechanism, known as deformation twinning (the sudden re-orientation of the crystal lattice), takes over as the dominant mode of dynamic response. Below this limit, the metal assumes a strain-path-independent steady state of plastic flow in which the flow stress and the dislocation density remain constant as long as the conditions of straining thereafter remain unchanged. In this distinct state, tantalum flows like a viscous fluid while retaining its crystal lattice and remaining a strong

  20. Simulation language of DSNP: dynamic simulator for nuclear power-plants

    International Nuclear Information System (INIS)

    Saphier, D.

    1978-09-01

    The Dynamic Simulator for Nuclear Power-plants (DSNP) is a system of programs and data sets by which a nuclear power plant or part thereof can be simulated at different levels of sophistication. The acronym DSNP is used interchangeably for the DSNP language, for the DSNP precompiler, for the DSNP libraries, and for the DSNP document generator. The DSNP language is a set of simple block oriented statements, which together with the appropriate data, comprise a simulation of a nuclear power plant. The majority of the DSNP statements will result in the inclusion of a simulated physical module into the program. FORTRAN statements can be inserted with no restrictions among DSNP statements

  1. Rarefield gas dynamics fundamentals, simulations and micro flows

    CERN Document Server

    Shen, Ching

    2006-01-01

    This book elucidates the methods of molecular gas dynamics or rarefied gas dynamics which treat the problems of gas flows when the discrete molecular effects of the gas prevail under the circumstances of low density, the emphasis being on the basis of the methods, the direct simulation Monte Carlo method applied to the simulation of non-equilibrium effects and the frontier subjects related to low speed microscale rarefied gas flows. It provides a solid basis for the study of molecular gas dynamics for senior students and graduates in the aerospace and mechanical engineering departments of universities and colleges. It gives a general acquaintance of modern developments of rarefied gas dynamics in various regimes and leads to the frontier topics of non-equilibrium rarefied gas dynamics and low speed microscale gas dynamics. It will be also of benefit to the scientific and technical researchers engaged in aerospace high altitude aerodynamic force and heating design and in the research on gas flow in MEMS.

  2. Research on hyperspectral dynamic scene and image sequence simulation

    Science.gov (United States)

    Sun, Dandan; Liu, Fang; Gao, Jiaobo; Sun, Kefeng; Hu, Yu; Li, Yu; Xie, Junhu; Zhang, Lei

    2016-10-01

    This paper presents a simulation method of hyperspectral dynamic scene and image sequence for hyperspectral equipment evaluation and target detection algorithm. Because of high spectral resolution, strong band continuity, anti-interference and other advantages, in recent years, hyperspectral imaging technology has been rapidly developed and is widely used in many areas such as optoelectronic target detection, military defense and remote sensing systems. Digital imaging simulation, as a crucial part of hardware in loop simulation, can be applied to testing and evaluation hyperspectral imaging equipment with lower development cost and shorter development period. Meanwhile, visual simulation can produce a lot of original image data under various conditions for hyperspectral image feature extraction and classification algorithm. Based on radiation physic model and material characteristic parameters this paper proposes a generation method of digital scene. By building multiple sensor models under different bands and different bandwidths, hyperspectral scenes in visible, MWIR, LWIR band, with spectral resolution 0.01μm, 0.05μm and 0.1μm have been simulated in this paper. The final dynamic scenes have high real-time and realistic, with frequency up to 100 HZ. By means of saving all the scene gray data in the same viewpoint image sequence is obtained. The analysis results show whether in the infrared band or the visible band, the grayscale variations of simulated hyperspectral images are consistent with the theoretical analysis results.

  3. The Fermi-Pasta-Ulam problem: Simulation and modern dynamics

    International Nuclear Information System (INIS)

    Weissert, T.P.

    1992-01-01

    In 1952, Enrico Fermi, John Pasta and Stanislaw Ulam (FPU) simulated the loaded string model, perturbed with small, nonlinear interaction terms. Because Poincare's theorem guarantees the non-existence of a complete set of integrals for three-body problem, they expected to see the diffusion of energy from its single-mode initial condition to all other modes of the string. But for every combination of initial conditions, the energy remained bounded within the lowest few modes. No theoretical explanation existed for this failure of the underlying hypothesis that erogidicity follows from the lack of a complete set of integrals of the motion in a Hamiltonian model. The author traces the history of this problem from the FPU simulation to the point that a consensus was reached concerning its solution twenty years later. During this period, the simulation of nonlinearly-perturbed integral models became the methodology for a new era in dynamics. Through the use of simulation, dynamicists discovered deterministic chaos, in which the exponential separation of pair orbits generate randomness in deterministic macroscopic systems, and a new kind of structure-related to the KAM theorem-that provides limited order in the absence of analytic integrals of the motions. The author maps the set of conceptually-related journal articles into a chronological inference topology that tracks the understanding of this problem of dynamics. Simulating non-integrable models on a digital computer requires the discretization of time and space. These approximations affect what the simulation can reveal about the model, and the model about reality. Simulations play the role of experiments on mathematical models. A discussion is presented of the issues that emerge with the use of simulation as a heuristic device and the groundwork is laid for an epistemology of simulation

  4. Fast Simulation of Dynamic Ultrasound Images Using the GPU.

    Science.gov (United States)

    Storve, Sigurd; Torp, Hans

    2017-10-01

    Simulated ultrasound data is a valuable tool for development and validation of quantitative image analysis methods in echocardiography. Unfortunately, simulation time can become prohibitive for phantoms consisting of a large number of point scatterers. The COLE algorithm by Gao et al. is a fast convolution-based simulator that trades simulation accuracy for improved speed. We present highly efficient parallelized CPU and GPU implementations of the COLE algorithm with an emphasis on dynamic simulations involving moving point scatterers. We argue that it is crucial to minimize the amount of data transfers from the CPU to achieve good performance on the GPU. We achieve this by storing the complete trajectories of the dynamic point scatterers as spline curves in the GPU memory. This leads to good efficiency when simulating sequences consisting of a large number of frames, such as B-mode and tissue Doppler data for a full cardiac cycle. In addition, we propose a phase-based subsample delay technique that efficiently eliminates flickering artifacts seen in B-mode sequences when COLE is used without enough temporal oversampling. To assess the performance, we used a laptop computer and a desktop computer, each equipped with a multicore Intel CPU and an NVIDIA GPU. Running the simulator on a high-end TITAN X GPU, we observed two orders of magnitude speedup compared to the parallel CPU version, three orders of magnitude speedup compared to simulation times reported by Gao et al. in their paper on COLE, and a speedup of 27000 times compared to the multithreaded version of Field II, using numbers reported in a paper by Jensen. We hope that by releasing the simulator as an open-source project we will encourage its use and further development.

  5. Optimal Performance Simulation of a Metal Fiber Filter for Capturing Radioactive Aerosols

    International Nuclear Information System (INIS)

    Lee, Seung Uk; Lee, Chan Hyun; Park, Min Chan; Lee, Jaek Eun

    2016-01-01

    In this study, the metal fiber filter used for removing radioactive aerosol is systematically dissected and studied in order to figure out the optimal design which can be applied to the actual operation conditions in nuclear heating, ventilation and air conditioning (HVAC) systems for particle collection. In order to derive the optimal design for metal fiber HEPA filter, a numerical model is developed and its results are compared to experimental data to test reliability. Moreover, sensitivity analysis is performed using important parameters to determine which parameters have large influence on the filter performance. Using the model developed in this study, optimal design parameters for pleated metal fiber filters are derived which include fiber diameter less than 4 μm, solidity larger than 0.2, filter thickness larger than 1 mm, and face velocity lower than 5 cm/s. With these conditions, the metal filter qualified for the HEPA filter standard which specified 99.97% efficiency in the 0.3 μm particle size range.

  6. One-step aerosol synthesis of nanoparticle agglomerate films: simulation of film porosity and thickness

    International Nuclear Information System (INIS)

    Maedler, Lutz; Lall, Anshuman A; Friedlander, Sheldon K

    2006-01-01

    A method is described for designing nanoparticle agglomerate films with desired film porosity and film thickness. Nanoparticle agglomerates generated in aerosol reactors can be directly deposited on substrates to form uniform porous films in one step, a significant advance over existing technologies. The effect of agglomerate morphology and deposition mechanism on film porosity and thickness are discussed. Film porosity was calculated for a given number and size of primary particles that compose the agglomerates, and fractal dimension. Agglomerate transport was described by the Langevin equation of motion. Deposition enhancing forces such as thermophoresis are incorporated in the model. The method was validated for single spherical particles using previous theoretical studies. An S-shape film porosity dependence on the particle Peclet number typical for spherical particles was also observed for agglomerates, but films formed from agglomerates had much higher porosities than films from spherical particles. Predicted film porosities compared well with measurements reported in the literature. Film porosities increased with the number of primary particles that compose an agglomerate and higher fractal dimension agglomerates resulted in denser films. Film thickness as a function of agglomerate deposition time was calculated from the agglomerate deposition flux in the presence of thermophoresis. The calculated film thickness was in good agreement with measured literature values. Thermophoresis can be used to reduce deposition time without affecting the film porosity

  7. Lung dynamics of aerosol particles with special reference to deposition model

    International Nuclear Information System (INIS)

    Takahashi, Kanji

    1977-01-01

    A movement of aerosol particles in the lungs, which was inhaled into the respiratory organ was given an outline by means of technological deposition model. The respiratory organ was considered to be one airway system, and was divided into nasopharyngeal part, trachea-bronchial part, and pulmonary part. The transport of particles in the respiratory tract was explained by mentioning structual model of the airway system, standard respiratory flow, and distribution of flow speed in the respiratory tract. It was explained that particle deposition in the respiratory tract seemed to be caused by inertia impact at bifurcation, gravity deposition and scattering deposition at tubular wall, interruption effect in nasopharyngeal part, and scattering phoresis effect in the upper respiratory tract or gas exchange part. Furthermore, an outline of calculation of the deposition amount of particles was described from a standpoint of the above-mentioned structure, breathing air flow, and deposition structure of particles. (Kanao, N.)

  8. Climate Implications of the Heterogeneity of Anthropogenic Aerosol Forcing

    Science.gov (United States)

    Persad, Geeta Gayatri

    Short-lived anthropogenic aerosols are concentrated in regions of high human activity, where they interact with radiation and clouds, causing horizontally heterogeneous radiative forcing between polluted and unpolluted regions. Aerosols can absorb shortwave energy in the atmosphere, but deplete it at the surface, producing opposite radiative perturbations between the surface and atmosphere. This thesis investigates climate and policy implications of this horizontal and vertical heterogeneity of anthropogenic aerosol forcing, employing the Geophysical Fluid Dynamics Laboratory's AM2.1 and AM3 models, both at a global scale and using East Asia as a regional case study. The degree of difference between spatial patterns of climate change due to heterogeneous aerosol forcing versus homogeneous greenhouse gas forcing deeply impacts the detection, attribution, and prediction of regional climate change. This dissertation addresses a gap in current understanding of these two forcings' response pattern development, using AM2.1 historical forcing simulations. The results indicate that fast atmospheric and land-surface processes alone substantially homogenize the global pattern of surface energy flux response to heterogeneous aerosol forcing. Aerosols' vertical redistribution of energy significantly impacts regional climate, but is incompletely understood. It is newly identified here, via observations and historical and idealized forcing simulations, that increased aerosol-driven atmospheric absorption may explain half of East Asia's recent surface insolation decline. Further, aerosols' surface and atmospheric effects counteract each other regionally---atmospheric heating enhances summer monsoon circulation, while surface dimming suppresses it---but absorbing aerosols' combined effects reduce summer monsoon rainfall. This thesis constitutes the first vertical decomposition of aerosols' impacts in this high-emissions region and elucidates the monsoonal response to aerosols

  9. Dynamic measurements and simulations of airborne picolitre-droplet coalescence in holographic optical tweezers

    International Nuclear Information System (INIS)

    Bzdek, Bryan R.; Reid, Jonathan P.; Collard, Liam; Sprittles, James E.; Hudson, Andrew J.

    2016-01-01

    We report studies of the coalescence of pairs of picolitre aerosol droplets manipulated with holographic optical tweezers, probing the shape relaxation dynamics following coalescence by simultaneously monitoring the intensity of elastic backscattered light (EBL) from the trapping laser beam (time resolution on the order of 100 ns) while recording high frame rate camera images (time resolution <10 μs). The goals of this work are to: resolve the dynamics of droplet coalescence in holographic optical traps; assign the origin of key features in the time-dependent EBL intensity; and validate the use of the EBL alone to precisely determine droplet surface tension and viscosity. For low viscosity droplets, two sequential processes are evident: binary coalescence first results from the overlap of the optical traps on the time scale of microseconds followed by the recapture of the composite droplet in an optical trap on the time scale of milliseconds. As droplet viscosity increases, the relaxation in droplet shape eventually occurs on the same time scale as recapture, resulting in a convoluted evolution of the EBL intensity that inhibits quantitative determination of the relaxation time scale. Droplet coalescence was simulated using a computational framework to validate both experimental approaches. The results indicate that time-dependent monitoring of droplet shape from the EBL intensity allows for robust determination of properties such as surface tension and viscosity. Finally, the potential of high frame rate imaging to examine the coalescence of dissimilar viscosity droplets is discussed.

  10. Dynamic measurements and simulations of airborne picolitre-droplet coalescence in holographic optical tweezers

    Energy Technology Data Exchange (ETDEWEB)

    Bzdek, Bryan R.; Reid, Jonathan P., E-mail: j.p.reid@bristol.ac.uk [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Collard, Liam [Department of Mathematics, University of Leicester, Leicester LE1 7RH (United Kingdom); Sprittles, James E. [Mathematics Institute, University of Warwick, Coventry CV4 7AL (United Kingdom); Hudson, Andrew J. [Department of Chemistry, University of Leicester, Leicester LE1 7RH (United Kingdom)

    2016-08-07

    We report studies of the coalescence of pairs of picolitre aerosol droplets manipulated with holographic optical tweezers, probing the shape relaxation dynamics following coalescence by simultaneously monitoring the intensity of elastic backscattered light (EBL) from the trapping laser beam (time resolution on the order of 100 ns) while recording high frame rate camera images (time resolution <10 μs). The goals of this work are to: resolve the dynamics of droplet coalescence in holographic optical traps; assign the origin of key features in the time-dependent EBL intensity; and validate the use of the EBL alone to precisely determine droplet surface tension and viscosity. For low viscosity droplets, two sequential processes are evident: binary coalescence first results from the overlap of the optical traps on the time scale of microseconds followed by the recapture of the composite droplet in an optical trap on the time scale of milliseconds. As droplet viscosity increases, the relaxation in droplet shape eventually occurs on the same time scale as recapture, resulting in a convoluted evolution of the EBL intensity that inhibits quantitative determination of the relaxation time scale. Droplet coalescence was simulated using a computational framework to validate both experimental approaches. The results indicate that time-dependent monitoring of droplet shape from the EBL intensity allows for robust determination of properties such as surface tension and viscosity. Finally, the potential of high frame rate imaging to examine the coalescence of dissimilar viscosity droplets is discussed.

  11. Effects of NO(y) aging on the dehydration dynamics of model sea spray aerosol.

    Science.gov (United States)

    Woods, Ephraim; Heylman, Kevin D; Gibson, Amanda K; Ashwell, Adam P; Rossi, Sean R

    2013-05-23

    The reactions of NO(y) species in the atmosphere with sea spray aerosol replace halogen anions with nitrate. These experiments show the effect of increasing the nitrate content of model sea spray aerosol particles on the morphology changes and the phase transitions driven by changes in relative humidity (RH). The components of the model particles include H2O, Na+, Mg2+, Cl-, NO3-, and SO4(2-). Tandem differential mobility analyzer (TDMA) measurements yield the water content and efflorescence relative humidity (ERH) of these particles, and probe molecule spectroscopic measurements reveal subsequent phase transitions and partially characterize the salt composition on the surface of dry particles. The results show three effects of increasing the nitrate composition: decreasing the EFH (46 to 29%), production of a metastable aqueous layer on the surface of effloresced particles, and decreasing the sulfate content near the surface of dry particles. For the mixtures studied here, the initial crystallization event forms a core of NaCl. For particles that contain a substantial metastable aqueous layer following efflorescence, probe molecule spectroscopy shows a second crystallization at a lower RH. This subsequent phase transition is likely the formation of Na2SO4. Homogeneous nucleation theory (HNT) using a semiempirical formulation predicts the ERH of all mixtures within 2.0% RH, with a mean absolute deviation of 1.0%. The calculations suggest that structures associated with highly concentrated or supersaturated magnesium ions strongly affect the interfacial tension between the NaCl crystal nucleus and the droplet from which it forms.

  12. Synthesis of recurrent neural networks for dynamical system simulation.

    Science.gov (United States)

    Trischler, Adam P; D'Eleuterio, Gabriele M T

    2016-08-01

    We review several of the most widely used techniques for training recurrent neural networks to approximate dynamical systems, then describe a novel algorithm for this task. The algorithm is based on an earlier theoretical result that guarantees the quality of the network approximation. We show that a feedforward neural network can be trained on the vector-field representation of a given dynamical system using backpropagation, then recast it as a recurrent network that replicates the original system's dynamics. After detailing this algorithm and its relation to earlier approaches, we present numerical examples that demonstrate its capabilities. One of the distinguishing features of our approach is that both the original dynamical systems and the recurrent networks that simulate them operate in continuous time. Copyright © 2016 Elsevier Ltd. All rights reserved.

  13. Simulation of noisy dynamical system by Deep Learning

    Science.gov (United States)

    Yeo, Kyongmin

    2017-11-01

    Deep learning has attracted huge attention due to its powerful representation capability. However, most of the studies on deep learning have been focused on visual analytics or language modeling and the capability of the deep learning in modeling dynamical systems is not well understood. In this study, we use a recurrent neural network to model noisy nonlinear dynamical systems. In particular, we use a long short-term memory (LSTM) network, which constructs internal nonlinear dynamics systems. We propose a cross-entropy loss with spatial ridge regularization to learn a non-stationary conditional probability distribution from a noisy nonlinear dynamical system. A Monte Carlo procedure to perform time-marching simulations by using the LSTM is presented. The behavior of the LSTM is studied by using noisy, forced Van der Pol oscillator and Ikeda equation.

  14. Simulation and Experimental Investigation of Structural Dynamic Frequency Characteristics Control

    Directory of Open Access Journals (Sweden)

    Bing Li

    2012-04-01

    Full Text Available In general, mechanical equipment such as cars, airplanes, and machine tools all operate with constant frequency characteristics. These constant working characteristics should be controlled if the dynamic performance of the equipment demands improvement or the dynamic characteristics is intended to change with different working conditions. Active control is a stable and beneficial method for this, but current active control methods mainly focus on vibration control for reducing the vibration amplitudes in the time domain or frequency domain. In this paper, a new method of dynamic frequency characteristics active control (DFCAC is presented for a flat plate, which can not only accomplish vibration control but also arbitrarily change the dynamic characteristics of the equipment. The proposed DFCAC algorithm is based on a neural network including two parts of the identification implement and the controller. The effectiveness of the DFCAC method is verified by several simulation and experiments, which provide desirable results.

  15. Efficient Neural Network Modeling for Flight and Space Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    Ayman Hamdy Kassem

    2011-01-01

    Full Text Available This paper represents an efficient technique for neural network modeling of flight and space dynamics simulation. The technique will free the neural network designer from guessing the size and structure for the required neural network model and will help to minimize the number of neurons. For linear flight/space dynamics systems, the technique can find the network weights and biases directly by solving a system of linear equations without the need for training. Nonlinear flight dynamic systems can be easily modeled by training its linearized models keeping the same network structure. The training is fast, as it uses the linear system knowledge to speed up the training process. The technique is tested on different flight/space dynamic models and showed promising results.

  16. Aerosol filtration

    International Nuclear Information System (INIS)

    Klein, M.; Goossens, W.R.A.; De Smet, M.; Trine, J.; Hertschap, M.

    1984-01-01

    This report summarizes the work on the development of fibre metallic prefilters to be placed upstream of HEPA filters for the exhaust gases of nuclear process plants. Investigations at ambient and high temperature were carried out. Measurements of the filtration performance of Bekipor porous webs and sintered mats were performed in the AFLT (aerosol filtration at low temperature) unit with a throughput of 15 m 3 /h. A parametric study on the influence of particle size, fibre diameter, number of layers and superficial velocity led to the optimum choice of the working parameters. Three selected filter types were then tested with polydisperse aerosols using a candle-type filter configuration or a flat-type filter configuration. The small-diameter candle type is not well suited for a spraying nozzles regeneration system so that only the flat-type filter was retained for high-temperature tests. A high-temperature test unit (AFHT) with a throughput of 8 to 10 m 3 /h at 400 0 C was used to test the three filter types with an aerosol generated by high-temperature calcination of a simulated nitric acid waste solution traced with 134 Cs. The regeneration of the filter by spray washing and the effect of the regeneration on the filter performance was studied for the three filter types. The porous mats have a higher dust loading capacity than the sintered web which means that their regeneration frequency can be kept lower

  17. Nuclear Aerosols: Direct Simulation and Elucidation of the Role of Multiple Components, Radioactivity, Charge, Shape and Spatial Inhomogeneity

    International Nuclear Information System (INIS)

    Sudarshan K. Loyalka

    2008-01-01

    Nuclear aerosols can originate from severe core damage in light water reactors, core disruptive accidents in fast reactors, nuclear accidents during nuclear material transport, at waste disposal sites, or explosions. These aerosols evolve under natural transport processes as well as under the influence of engineered safety features. Such aerosols can be hazardous for the equipment inside the reactor, and when leaked into the environment, pose potential risks to the public. Hence, the origin, movement and distribution of these aerosols need to be studied and controlled

  18. Extracting Markov Models of Peptide Conformational Dynamics from Simulation Data.

    Science.gov (United States)

    Schultheis, Verena; Hirschberger, Thomas; Carstens, Heiko; Tavan, Paul

    2005-07-01

    A high-dimensional time series obtained by simulating a complex and stochastic dynamical system (like a peptide in solution) may code an underlying multiple-state Markov process. We present a computational approach to most plausibly identify and reconstruct this process from the simulated trajectory. Using a mixture of normal distributions we first construct a maximum likelihood estimate of the point density associated with this time series and thus obtain a density-oriented partition of the data space. This discretization allows us to estimate the transfer operator as a matrix of moderate dimension at sufficient statistics. A nonlinear dynamics involving that matrix and, alternatively, a deterministic coarse-graining procedure are employed to construct respective hierarchies of Markov models, from which the model most plausibly mapping the generating stochastic process is selected by consideration of certain observables. Within both procedures the data are classified in terms of prototypical points, the conformations, marking the various Markov states. As a typical example, the approach is applied to analyze the conformational dynamics of a tripeptide in solution. The corresponding high-dimensional time series has been obtained from an extended molecular dynamics simulation.

  19. Dynamics and Chemistry in Jovian Atmospheres: 2D Hydrodynamical Simulations

    Science.gov (United States)

    Bordwell, B. R.; Brown, B. P.; Oishi, J.

    2016-12-01

    A key component of our understanding of the formation and evolution of planetary systems is chemical composition. Problematically, however, in the atmospheres of cooler gas giants, dynamics on the same timescale as chemical reactions pull molecular abundances out of thermochemical equilibrium. These disequilibrium abundances are treated using what is known as the "quench" approximation, based upon the mixing length theory of convection. The validity of this approximation is questionable, though, as the atmospheres of gas giants encompass two distinct dynamic regimes: convective and radiative. To resolve this issue, we conduct 2D hydrodynamical simulations using the state-of-the-art pseudospectral simulation framework Dedalus. In these simulations, we solve the fully compressible equations of fluid motion in a local slab geometry that mimics the structure of a planetary atmosphere (convective zone underlying a radiative zone). Through the inclusion of passive tracers, we explore the transport properties of both regimes, and assess the validity of the classical eddy diffusion parameterization. With the addition of active tracers, we examine the interactions between dynamical and chemical processes, and generate prescriptions for the observational community. By providing insight into mixing and feedback mechanisms in Jovian atmospheres, this research lays a solid foundation for future global simulations and the construction of physically-sound models for current and future observations.

  20. Simulation of plume dynamics by the Lattice Boltzmann Method

    Science.gov (United States)

    Mora, Peter; Yuen, David A.

    2017-09-01

    The Lattice Boltzmann Method (LBM) is a semi-microscopic method to simulate fluid mechanics by modelling distributions of particles moving and colliding on a lattice. We present 2-D simulations using the LBM of a fluid in a rectangular box being heated from below, and cooled from above, with a Rayleigh of Ra = 108, similar to current estimates of the Earth's mantle, and a Prandtl number of 5000. At this Prandtl number, the flow is found to be in the non-inertial regime where the inertial terms denoted I ≪ 1. Hence, the simulations presented lie within the regime of relevance for geodynamical problems. We obtain narrow upwelling plumes with mushroom heads and chutes of downwelling fluid as expected of a flow in the non-inertial regime. The method developed demonstrates that the LBM has great potential for simulating thermal convection and plume dynamics relevant to geodynamics, albeit with some limitations.

  1. Molecular dynamics simulations and applications in computational toxicology and nanotoxicology.

    Science.gov (United States)

    Selvaraj, Chandrabose; Sakkiah, Sugunadevi; Tong, Weida; Hong, Huixiao

    2018-02-01

    Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical researches to explore toxicity of various biological systems. Investigating biological systems through in vivo and in vitro methods is expensive and time taking. Therefore, computational toxicology, a multi-discipline field that utilizes computational power and algorithms to examine toxicology of biological systems, has gained attractions to scientists. Molecular dynamics (MD) simulations of biomolecules such as proteins and DNA are popular for understanding of interactions between biological systems and chemicals in computational toxicology. In this paper, we review MD simulation methods, protocol for running MD simulations and their applications in studies of toxicity and nanotechnology. We also briefly summarize some popular software tools for execution of MD simulations. Published by Elsevier Ltd.

  2. Molecular dynamics simulation of amplitude modulation atomic force microscopy

    International Nuclear Information System (INIS)

    Hu, Xiaoli; Martini, Ashlie; Egberts, Philip; Dong, Yalin

    2015-01-01

    Molecular dynamics (MD) simulations were used to model amplitude modulation atomic force microscopy (AM-AFM). In this novel simulation, the model AFM tip responds to both tip–substrate interactions and to a sinusoidal excitation signal. The amplitude and phase shift of the tip oscillation observed in the simulation and their variation with tip–sample distance were found to be consistent with previously reported trends from experiments and theory. These simulation results were also fit to an expression enabling estimation of the energy dissipation, which was found to be smaller than that in a corresponding experiment. The difference was analyzed in terms of the effects of tip size and substrate thickness. Development of this model is the first step toward using MD to gain insight into the atomic-scale phenomena that occur during an AM-AFM measurement. (paper)

  3. Simulation of Forest Cover Dynamics for Eastern Eurasian Boreal Forests

    Science.gov (United States)

    Shugart, H. H.; Yan, X.; Zhang, N.; Isaev, A. S.; Shuman, J. K.

    2006-12-01

    We are developing and testing a boreal zone forest dynamics model capable of simulating the forest cover dynamics of the Eurasian boreal forest, a major biospheric ecosystem with potentially large roles in the planetary carbon cycle and in the feedback between terrestrial surface and the atmosphere. In appreciating the role of this region in the coupling between atmosphere and terrestrial surface, on must understand the interactions between CO2 source/sink relationships (associated with growing or clearing forests) and the albedo effects (from changes in terrestrial surface cover). There is some evidence that in the Eurasian Boreal zone, the Carbon budget effects from forest change may oppose the albedo changes. This creates complex feedbacks between surface and atmosphere and motivates the need for a forest dynamics model that simultaneous represents forest vegetation and carbon storage and release. A forest dynamics model applied to Eastern Eurasia, FAREAST, has been tested using three types of information: 1. Direct species composition comparisons between simulated and observed mature forests at the same locations; 2. Forest type comparisons between simulated and observed forests along altitudinal gradients of several different mountains; 3. Comparison with forest stands in different succession stages of simulated forests. Model comparisons with independent data indicate the FAREAST model is capable of representing many of the broad features of the forests of Northeastern China. After model validation in the Northeast China region, model applications were developed for the forests of the Russian Far East. Continental-scale forest cover can be simulated to a relatively realistic degree using a forest gap model with standard representations of individual-plant processes. It appears that such a model, validated relatively locally in this case, in Northeastern China, can then be applied over a much larger region and under conditions of climatic change.

  4. Simulating soil phosphorus dynamics for a phosphorus loss quantification tool.

    Science.gov (United States)

    Vadas, Peter A; Joern, Brad C; Moore, Philip A

    2012-01-01

    Pollution of fresh waters by agricultural phosphorus (P) is a water quality concern. Because soils can contribute significantly to P loss in runoff, it is important to assess how management affects soil P status over time, which is often done with models. Our objective was to describe and validate soil P dynamics in the Annual P Loss Estimator (APLE) model. APLE is a user-friendly spreadsheet model that simulates P loss in runoff and soil P dynamics over 10 yr for a given set of runoff, erosion, and management conditions. For soil P dynamics, APLE simulates two layers in the topsoil, each with three inorganic P pools and one organic P pool. It simulates P additions to soil from manure and fertilizer, distribution among pools, mixing between layers due to tillage and bioturbation, leaching between and out of layers, crop P removal, and loss by surface runoff and erosion. We used soil P data from 25 published studies to validate APLE's soil P processes. Our results show that APLE reliably simulated soil P dynamics for a wide range of soil properties, soil depths, P application sources and rates, durations, soil P contents, and management practices. We validated APLE specifically for situations where soil P was increasing from excessive P inputs, where soil P was decreasing due to greater outputs than inputs, and where soil P stratification occurred in no-till and pasture soils. Successful simulations demonstrate APLE's potential to be applied to major management scenarios related to soil P loss in runoff and erosion. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

  5. Statistical Measures to Quantify Similarity between Molecular Dynamics Simulation Trajectories

    Directory of Open Access Journals (Sweden)

    Jenny Farmer

    2017-11-01

    Full Text Available Molecular dynamics simulation is commonly employed to explore protein dynamics. Despite the disparate timescales between functional mechanisms and molecular dynamics (MD trajectories, functional differences are often inferred from differences in conformational ensembles between two proteins in structure-function studies that investigate the effect of mutations. A common measure to quantify differences in dynamics is the root mean square fluctuation (RMSF about the average position of residues defined by C α -atoms. Using six MD trajectories describing three native/mutant pairs of beta-lactamase, we make comparisons with additional measures that include Jensen-Shannon, modifications of Kullback-Leibler divergence, and local p-values from 1-sample Kolmogorov-Smirnov tests. These additional measures require knowing a probability density function, which we estimate by using a nonparametric maximum entropy method that quantifies rare events well. The same measures are applied to distance fluctuations between C α -atom pairs. Results from several implementations for quantitative comparison of a pair of MD trajectories are made based on fluctuations for on-residue and residue-residue local dynamics. We conclude that there is almost always a statistically significant difference between pairs of 100 ns all-atom simulations on moderate-sized proteins as evident from extraordinarily low p-values.

  6. Computer simulations of liquid crystals: Defects, deformations and dynamics

    Science.gov (United States)

    Billeter, Jeffrey Lee

    1999-11-01

    Computer simulations play an increasingly important role in investigating fundamental issues in the physics of liquid crystals. Presented here are the results of three projects which utilize the unique power of simulations to probe questions which neither theory nor experiment can adequately answer. Throughout, we use the (generalized) Gay-Berne model, a widely-used phenomenological potential which captures the essential features of the anisotropic mesogen shapes and interactions. First, we used a Molecular Dynamics simulation with 65536 Gay-Berne particles to study the behaviors of topological defects in a quench from the isotropic to the nematic phase. Twist disclination loops were the dominant defects, and we saw evidence for dynamical scaling. We observed the loops separating, combining and collapsing, and we also observed numerous non-singular type-1 lines which appeared to be intimately involved with many of the loop processes. Second, we used a Molecular Dynamics simulation of a sphere embedded in a system of 2048 Gay-Berne particles to study the effects of radial anchoring of the molecules at the sphere's surface. A saturn ring defect configuration was observed, and the ring caused a driven sphere (modelling the falling ball experiment) to experience an increased resistance as it moved through the nematic. Deviations from a linear relationship between the driving force and the terminal speed are attributed to distortions of the saturn ring which we observed. The existence of the saturn ring confirms theoretical predictions for small spheres. Finally, we constructed a model for wedge-shaped molecules and used a linear response approach in a Monte Carlo simulation to investigate the flexoelectric behavior of a system of 256 such wedges. Novel potential models as well as novel analytical and visualization techniques were developed for these projects. Once again, the emphasis throughout was to investigate questions which simulations alone can adequately answer.

  7. Quantum dynamical simulations of local field enhancement in metal nanoparticles.

    Science.gov (United States)

    Negre, Christian F A; Perassi, Eduardo M; Coronado, Eduardo A; Sánchez, Cristián G

    2013-03-27

    Field enhancements (Γ) around small Ag nanoparticles (NPs) are calculated using a quantum dynamical simulation formalism and the results are compared with electrodynamic simulations using the discrete dipole approximation (DDA) in order to address the important issue of the intrinsic atomistic structure of NPs. Quite remarkably, in both quantum and classical approaches the highest values of Γ are located in the same regions around single NPs. However, by introducing a complete atomistic description of the metallic NPs in optical simulations, a different pattern of the Γ distribution is obtained. Knowing the correct pattern of the Γ distribution around NPs is crucial for understanding the spectroscopic features of molecules inside hot spots. The enhancement produced by surface plasmon coupling is studied by using both approaches in NP dimers for different inter-particle distances. The results show that the trend of the variation of Γ versus inter-particle distance is different for classical and quantum simulations. This difference is explained in terms of a charge transfer mechanism that cannot be obtained with classical electrodynamics. Finally, time dependent distribution of the enhancement factor is simulated by introducing a time dependent field perturbation into the Hamiltonian, allowing an assessment of the localized surface plasmon resonance quantum dynamics.

  8. Using system dynamics simulation for assessment of hydropower system safety

    Science.gov (United States)

    King, L. M.; Simonovic, S. P.; Hartford, D. N. D.

    2017-08-01

    Hydropower infrastructure systems are complex, high consequence structures which must be operated safely to avoid catastrophic impacts to human life, the environment, and the economy. Dam safety practitioners must have an in-depth understanding of how these systems function under various operating conditions in order to ensure the appropriate measures are taken to reduce system vulnerability. Simulation of system operating conditions allows modelers to investigate system performance from the beginning of an undesirable event to full system recovery. System dynamics simulation facilitates the modeling of dynamic interactions among complex arrangements of system components, providing outputs of system performance that can be used to quantify safety. This paper presents the framework for a modeling approach that can be used to simulate a range of potential operating conditions for a hydropower infrastructure system. Details of the generic hydropower infrastructure system simulation model are provided. A case study is used to evaluate system outcomes in response to a particular earthquake scenario, with two system safety performance measures shown. Results indicate that the simulation model is able to estimate potential measures of system safety which relate to flow conveyance and flow retention. A comparison of operational and upgrade strategies is shown to demonstrate the utility of the model for comparing various operational response strategies, capital upgrade alternatives, and maintenance regimes. Results show that seismic upgrades to the spillway gates provide the largest improvement in system performance for the system and scenario of interest.

  9. The molecular dynamics simulation of ion-induced ripple growth

    International Nuclear Information System (INIS)

    Suele, P.; Heinig, K.-H.

    2009-01-01

    The wavelength-dependence of ion-sputtering induced growth of repetitive nanostructures, such as ripples has been studied by molecular dynamics (MD) simulations in Si. The early stage of the ion erosion driven development of ripples has been simulated on prepatterned Si stripes with a wavy surface. The time evolution of the height function and amplitude of the sinusoidal surface profile has been followed by simulated ion-sputtering. According to Bradley-Harper (BH) theory, we expect correlation between the wavelength of ripples and the stability of them. However, we find that in the small ripple wavelength (λ) regime BH theory fails to reproduce the results obtained by molecular dynamics. We find that at short wavelengths (λ 35 nm is stabilized in accordance with the available experimental results. According to the simulations, few hundreds of ion impacts in λ long and few nanometers wide Si ripples are sufficient for reaching saturation in surface growth for for λ>35 nm ripples. In another words, ripples in the long wavelength limit seems to be stable against ion-sputtering. A qualitative comparison of our simulation results with recent experimental data on nanopatterning under irradiation is attempted.

  10. The architecture of Newton, a general-purpose dynamics simulator

    Science.gov (United States)

    Cremer, James F.; Stewart, A. James

    1989-01-01

    The architecture for Newton, a general-purpose system for simulating the dynamics of complex physical objects, is described. The system automatically formulates and analyzes equations of motion, and performs automatic modification of this system equations when necessitated by changes in kinematic relationships between objects. Impact and temporary contact are handled, although only using simple models. User-directed influence of simulations is achieved using Newton's module, which can be used to experiment with the control of many-degree-of-freedom articulated objects.

  11. Computational fluid dynamics simulations of light water reactor flows

    International Nuclear Information System (INIS)

    Tzanos, C.P.; Weber, D.P.

    1999-01-01

    Advances in computational fluid dynamics (CFD), turbulence simulation, and parallel computing have made feasible the development of three-dimensional (3-D) single-phase and two-phase flow CFD codes that can simulate fluid flow and heat transfer in realistic reactor geometries with significantly reduced reliance, especially in single phase, on empirical correlations. The objective of this work was to assess the predictive power and computational efficiency of a CFD code in the analysis of a challenging single-phase light water reactor problem, as well as to identify areas where further improvements are needed

  12. Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution

    OpenAIRE

    Tavagnacco, Letizia; Schnupf, Udo; Mason, Philip E.; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W.

    2011-01-01

    Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly-developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molec...

  13. A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

    KAUST Repository

    Neumann, Philipp

    2012-06-01

    We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm as well as parallel execution of the hybrid simulation. We describe the implementational concept of the tool and its parallel extensions. We particularly focus on the parallel execution of particle insertions into dense molecular systems and propose a respective parallel algorithm. Our implementations are validated for serial and parallel setups in two and three dimensions. © 2012 IEEE.

  14. Conformational analysis of oligosaccharides and polysaccharides using molecular dynamics simulations.

    Science.gov (United States)

    Frank, Martin

    2015-01-01

    Complex carbohydrates usually have a large number of rotatable bonds and consequently a large number of theoretically possible conformations can be generated (combinatorial explosion). The application of systematic search methods for conformational analysis of carbohydrates is therefore limited to disaccharides and trisaccharides in a routine analysis. An alternative approach is to use Monte-Carlo methods or (high-temperature) molecular dynamics (MD) simulations to explore the conformational space of complex carbohydrates. This chapter describes how to use MD simulation data to perform a conformational analysis (conformational maps, hydrogen bonds) of oligosaccharides and how to build realistic 3D structures of large polysaccharides using Conformational Analysis Tools (CAT).

  15. On the radiative impact of aerosols on photolysis rates: comparison of simulations and observations in the Lampedusa island during the ChArMEx/ADRIMED campaign

    Directory of Open Access Journals (Sweden)

    S. Mailler

    2016-02-01

    Full Text Available The Mediterranean basin is characterized by large concentrations of aerosols from both natural and anthropogenic sources. These aerosols affect tropospheric photochemistry by modulating the photolytic rates. Three simulations of the atmospheric composition at basin scale have been performed with the CHIMERE chemistry-transport model for the period from 6 June to 15 July 2013 covered by the ADRIMED campaign, a campaign of intense measurements in the western Mediterranean basin. One simulation takes into account the radiative effect of the aerosols on photochemistry, the second one does not, and the third one is designed to quantify the model sensitivity to a bias in the ozone column. These simulations are compared to satellite and ground-based measurements, with a particular focus on the area of Lampedusa. Values of the aerosol optical depth (AOD are obtained from the MODIS instrument on the AQUA and TERRA satellites as well as from stations in the AERONET network and from the MFRSR sun photometer deployed at Lampedusa. Additional measurements from instruments deployed at Lampedusa either permanently or exceptionally are used for other variables: MFRSR sun photometer for AOD, diode array spectrometer for actinic fluxes, LIDAR for the aerosol backscatter, sequential sampler for speciation of aerosol and Brewer spectrophotometer for the total ozone column. It is shown that CHIMERE has a significant ability to reproduce observed peaks in the AOD, which in Lampedusa are mainly due to dust outbreaks during the ADRIMED period, and that taking into account the radiative effect of the aerosols in CHIMERE considerably improves the ability of the model to reproduce the observed day-to-day variations of the photolysis rate of ozone to O2 and O(1D, J(O1D, and that of NO2 to NO and O(3P, J(NO2. While in the case of J(O1D other variation factors such as the stratospheric ozone column are very important in representing correctly the day-to-day variations

  16. Algorithm for simulation of quantum many-body dynamics using dynamical coarse-graining

    International Nuclear Information System (INIS)

    Khasin, M.; Kosloff, R.

    2010-01-01

    An algorithm for simulation of quantum many-body dynamics having su(2) spectrum-generating algebra is developed. The algorithm is based on the idea of dynamical coarse-graining. The original unitary dynamics of the target observables--the elements of the spectrum-generating algebra--is simulated by a surrogate open-system dynamics, which can be interpreted as weak measurement of the target observables, performed on the evolving system. The open-system state can be represented by a mixture of pure states, localized in the phase space. The localization reduces the scaling of the computational resources with the Hilbert-space dimension n by factor n 3/2 (ln n) -1 compared to conventional sparse-matrix methods. The guidelines for the choice of parameters for the simulation are presented and the scaling of the computational resources with the Hilbert-space dimension of the system is estimated. The algorithm is applied to the simulation of the dynamics of systems of 2x10 4 and 2x10 6 cold atoms in a double-well trap, described by the two-site Bose-Hubbard model.

  17. Molecular dynamics simulation of radiation damage cascades in diamond

    Energy Technology Data Exchange (ETDEWEB)

    Buchan, J. T. [Department of Physics and Astronomy, Curtin University, Perth, Western Australia 6845 (Australia); Robinson, M. [Nanochemistry Research Institute, Curtin University, Perth, Western Australia 6845 (Australia); Christie, H. J.; Roach, D. L.; Ross, D. K. [Physics and Materials Research Centre, School of Computing, Science and Engineering, University of Salford, Salford, Greater Manchester M5 4WT (United Kingdom); Marks, N. A. [Department of Physics and Astronomy, Curtin University, Perth, Western Australia 6845 (Australia); Nanochemistry Research Institute, Curtin University, Perth, Western Australia 6845 (Australia)

    2015-06-28

    Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%.

  18. The use of system dynamics for EROI simulation

    DEFF Research Database (Denmark)

    Atlason, Reynir Smari

    to construct a systems dynamics model to represent a geothermal power plant and calculate the EROI3,i. The benefits of such models are their simplicity, and simulation power. The system simulated is adapted from Atlason et al. (2013) where the EROI for the Nesjavellir geothermal power plant was calculated....... The systems dynamics model essentially provides other researchers with a clear demonstration of inputs, outputs and assumptions used in the calculations. I propose, that EROI studies are supplemented with such models for clarity....... along with publications where inputs and outputs from energy systems are shown, but that is seldom or ever the case. Doing so would allow other researchers to see if energy systems or studies are actually comparable and if inputs, outputs and assumptions are the same. In this study, I demonstrate how...

  19. Atomistic Molecular Dynamics Simulations of Mitochondrial DNA Polymerase γ

    DEFF Research Database (Denmark)

    Euro, Liliya; Haapanen, Outi; Róg, Tomasz

    2017-01-01

    of replisomal interactions, and functional effects of patient mutations that do not affect direct catalysis have remained elusive. Here we report the first atomistic classical molecular dynamics simulations of the human Pol γ replicative complex. Our simulation data show that DNA binding triggers remarkable......DNA polymerase γ (Pol γ) is a key component of the mitochondrial DNA replisome and an important cause of neurological diseases. Despite the availability of its crystal structures, the molecular mechanism of DNA replication, the switch between polymerase and exonuclease activities, the site...... changes in the enzyme structure, including (1) completion of the DNA-binding channel via a dynamic subdomain, which in the apo form blocks the catalytic site, (2) stabilization of the structure through the distal accessory β-subunit, and (3) formation of a putative transient replisome-binding platform...

  20. Dynamic modeling and simulation of a real world billiard

    International Nuclear Information System (INIS)

    Hartl, Alexandre E.; Miller, Bruce N.; Mazzoleni, Andre P.

    2011-01-01

    Gravitational billiards provide an experimentally accessible arena for testing formulations of nonlinear dynamics. We present a mathematical model that captures the essential dynamics required for describing the motion of a realistic billiard for arbitrary boundaries. Simulations of the model are applied to parabolic, wedge and hyperbolic billiards that are driven sinusoidally. Direct comparisons are made between the model's predictions and previously published experimental data. It is shown that the data can be successfully modeled with a simple set of parameters without an assumption of exotic energy dependence. -- Highlights: → We create a model of a gravitational billiard that includes rotation and dissipation. → Predictions of the model are compared with the experiments of Felt and Olafsen. → The simulations correctly predict the essential features of the experiments.

  1. Dynamic simulation of flash drums using rigorous physical property calculations

    Directory of Open Access Journals (Sweden)

    F. M. Gonçalves

    2007-06-01

    Full Text Available The dynamics of flash drums is simulated using a formulation adequate for phase modeling with equations of state (EOS. The energy and mass balances are written as differential equations for the internal energy and the number of moles of each species. The algebraic equations of the model, solved at each time step, are those of a flash with specified internal energy, volume and mole numbers (UVN flash. A new aspect of our dynamic simulations is the use of direct iterations in phase volumes (instead of pressure for solving the algebraic equations. It was also found that an iterative procedure previously suggested in the literature for UVN flashes becomes unreliable close to phase boundaries and a new alternative is proposed. Another unusual aspect of this work is that the model expressions, including the physical properties and their analytical derivatives, were quickly implemented using computer algebra.

  2. Molecular dynamics simulation of polyacrylamides in potassium montmorillonite clay hydrates

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Junfang [CSIRO Petroleum Resources, Ian Wark Laboratory, Bayview Avenue, Clayton, Victoria 3168 (Australia); Rivero, Mayela [CSIRO Petroleum, PO Box 1130, Bentley, Western Australia, 6102 (Australia); Choi, S K [CSIRO Petroleum Resources, Ian Wark Laboratory, Bayview Avenue, Clayton, Victoria 3168 (Australia)

    2007-02-14

    We present molecular dynamics simulation results for polyacrylamide in potassium montmorillonite clay-aqueous systems. Interlayer molecular structure and dynamics properties are investigated. The number density profile, radial distribution function, root-mean-square deviation (RMSD), mean-square displacement (MSD) and diffusion coefficient are reported. The calculations are conducted in constant NVT ensembles, at T = 300 K and with layer spacing of 40 A. Our simulation results showed that polyacrylamides had little impact on the structure of interlayer water. Density profiles and radial distribution function indicated that hydration shells were formed. In the presence of polyacrylamides more potassium counterions move close to the clay surface while water molecules move away, indicating that potassium counterions are hydrated to a lesser extent than the system in which no polyacrylamides were added. The diffusion coefficients for potassium and water decreased when polyacrylamides were added.

  3. Deformation mechanisms in nanotwinned copper by molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xing [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); State Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083 (China); Lu, Cheng, E-mail: chenglu@uow.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Tieu, Anh Kiet; Pei, Linqing; Zhang, Liang; Su, Lihong [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Zhan, Lihua [State Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083 (China)

    2017-02-27

    Nanotwinned materials exhibit simultaneous ultrahigh strength and high ductility which is attributed to the interactions between dislocations and twin boundaries but the specific deformation mechanisms are rarely seen in experiments at the atomic level. Here we use large scale molecular dynamics simulations to explore this intricate interplay during the plastic deformation of nanotwinned Cu. We demonstrate that the dominant deformation mechanism transits dynamically from slip transfer to twin boundary migration to slip-twin interactions as the twin boundary orientation changes from horizontal to slant, and then to a vertical direction. Building on the fundamental physics of dislocation processes from computer simulations and combining the available experimental investigations, we unravel the underlying deformation mechanisms for nanotwinned Cu, incorporating all three distinct dislocation processes. Our results give insights into systematically engineering the nanoscale twins to fabricate nanotwinned metals or alloys that have high strength and considerable ductility.

  4. First Principles Modelling of Shape Memory Alloys Molecular Dynamics Simulations

    CERN Document Server

    Kastner, Oliver

    2012-01-01

    Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The investigation of shape memory alloys is a prime example in this regard. This particular class of materials exhibits strong coupling of temperature, strain and stress, determined by solid state phase transformations of their metallic lattices. The present book presents a collection of simulation studies of this behaviour. Employing conceptually simple but comprehensive models, the fundamental material properties of shape memory alloys are qualitatively explained from first principles. Using contemporary methods of molecular dynamics simulation experiments, it is shown how microscale dynamics may produce characteristic macroscopic material properties. The work is rooted in the materials sciences of shape memory alloys and  covers  thermodynamical, micro-mechanical  and crystallographical aspects. It addresses scientists in these research fields and thei...

  5. Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Alekseeva, Uliana, E-mail: Alekseeva@itc.rwth-aachen.de [Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); German Research School for Simulation Sciences (GRS), Forschungszentrum Jülich, D-52425 Jülich (Germany); Winkler, Roland G., E-mail: r.winkler@fz-juelich.de [Theoretical Soft Matter and Biophysics, Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); Sutmann, Godehard, E-mail: g.sutmann@fz-juelich.de [Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); ICAMS, Ruhr-University Bochum, D-44801 Bochum (Germany)

    2016-06-01

    A new adaptive resolution technique for particle-based multi-level simulations of fluids is presented. In the approach, the representation of fluid and solvent particles is changed on the fly between an atomistic and a coarse-grained description. The present approach is based on a hybrid coupling of the multiparticle collision dynamics (MPC) method and molecular dynamics (MD), thereby coupling stochastic and deterministic particle-based methods. Hydrodynamics is examined by calculating velocity and current correlation functions for various mixed and coupled systems. We demonstrate that hydrodynamic properties of the mixed fluid are conserved by a suitable coupling of the two particle methods, and that the simulation results agree well with theoretical expectations.

  6. DYNSYL: a general-purpose dynamic simulator for chemical processes

    International Nuclear Information System (INIS)

    Patterson, G.K.; Rozsa, R.B.

    1978-01-01

    Lawrence Livermore Laboratory is conducting a safeguards program for the Nuclear Regulatory Commission. The goal of the Material Control Project of this program is to evaluate material control and accounting (MCA) methods in plants that handle special nuclear material (SNM). To this end we designed and implemented the dynamic chemical plant simulation program DYNSYL. This program can be used to generate process data or to provide estimates of process performance; it simulates both steady-state and dynamic behavior. The MCA methods that may have to be evaluated range from sophisticated on-line material trackers such as Kalman filter estimators, to relatively simple material balance procedures. This report describes the overall structure of DYNSYL and includes some example problems. The code is still in the experimental stage and revision is continuing

  7. Parallel Multiscale Algorithms for Astrophysical Fluid Dynamics Simulations

    Science.gov (United States)

    Norman, Michael L.

    1997-01-01

    Our goal is to develop software libraries and applications for astrophysical fluid dynamics simulations in multidimensions that will enable us to resolve the large spatial and temporal variations that inevitably arise due to gravity, fronts and microphysical phenomena. The software must run efficiently on parallel computers and be general enough to allow the incorporation of a wide variety of physics. Cosmological structure formation with realistic gas physics is the primary application driver in this work. Accurate simulations of e.g. galaxy formation require a spatial dynamic range (i.e., ratio of system scale to smallest resolved feature) of 104 or more in three dimensions in arbitrary topologies. We take this as our technical requirement. We have achieved, and in fact, surpassed these goals.

  8. Dynamic skin deformation simulation using musculoskeletal model and soft tissue dynamics

    Institute of Scientific and Technical Information of China (English)

    Akihiko Murai; Q. Youn Hong; Katsu Yamane; Jessica K. Hodgins

    2017-01-01

    Deformation of skin and muscle is essential for bringing an animated character to life. This deformation is difficult to animate in a realistic fashion using traditional techniques because of the subtlety of the skin deformations that must move appropriately for the character design. In this paper, we present an algorithm that generates natural, dynamic, and detailed skin deformation (movement and jiggle) from joint angle data sequences. The algorithm has two steps: identification of parameters for a quasi-static muscle deformation model, and simulation of skin deformation. In the identification step, we identify the model parameters using a musculoskeletal model and a short sequence of skin deformation data captured via a dense marker set. The simulation step first uses the quasi-static muscle deformation model to obtain the quasi-static muscle shape at each frame of the given motion sequence (slow jump). Dynamic skin deformation is then computed by simulating the passive muscle and soft tissue dynamics modeled as a mass–spring–damper system. Having obtained the model parameters, we can simulate dynamic skin deformations for subjects with similar body types from new motion data. We demonstrate our method by creating skin deformations for muscle co-contraction and external impacts from four different behaviors captured as skeletal motion capture data. Experimental results show that the simulated skin deformations are quantitatively and qualitatively similar to measured actual skin deformations.

  9. Dynamic skin deformation simulation using musculoskeletal model and soft tissue dynamics

    Institute of Scientific and Technical Information of China (English)

    Akihiko Murai; Q.Youn Hong; Katsu Yamane; Jessica K.Hodgins

    2017-01-01

    Deformation of skin and muscle is essential for bringing an animated character to life. This deformation is difficult to animate in a realistic fashion using traditional techniques because of the subtlety of the skin deformations that must move appropriately for the character design. In this paper, we present an algorithm that generates natural, dynamic, and detailed skin deformation(movement and jiggle) from joint angle data sequences. The algorithm has two steps: identification of parameters for a quasi-static muscle deformation model, and simulation of skin deformation. In the identification step, we identify the model parameters using a musculoskeletal model and a short sequence of skin deformation data captured via a dense marker set. The simulation step first uses the quasi-static muscle deformation model to obtain the quasi-static muscle shape at each frame of the given motion sequence(slow jump). Dynamic skin deformation is then computed by simulating the passive muscle and soft tissue dynamics modeled as a mass–spring–damper system. Having obtained the model parameters, we can simulate dynamic skin deformations for subjects with similar body types from new motion data. We demonstrate our method by creating skin deformations for muscle co-contraction and external impacts from four different behaviors captured as skeletal motion capture data. Experimental results show that the simulated skin deformations are quantitatively and qualitatively similar to measured actual skin deformations.

  10. Dynamic information architecture system (DIAS) : multiple model simulation management

    International Nuclear Information System (INIS)

    Simunich, K. L.; Sydelko, P.; Dolph, J.; Christiansen, J.

    2002-01-01

    Dynamic Information Architecture System (DIAS) is a flexible, extensible, object-based framework for developing and maintaining complex multidisciplinary simulations of a wide variety of application contexts. The modeling domain of a specific DIAS-based simulation is determined by (1) software Entity (domain-specific) objects that represent the real-world entities that comprise the problem space (atmosphere, watershe