WorldWideScience

Sample records for aerosol dynamics simulator

  1. Parallel Monte Carlo Simulation of Aerosol Dynamics

    Directory of Open Access Journals (Sweden)

    Kun Zhou

    2014-02-01

    Full Text Available 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.

  2. 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.

  3. 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

  4. On-line Uncertainty Quantification for Aerosol Dynamics Simulation

    Science.gov (United States)

    McGraw, R. L.; Fierce, L.

    2016-12-01

    The Quadrature Method of Moments (QMOM) is an efficient method for evolving aerosol size distributions and tracking aerosol mixing state. An extension of the QMOM is presented here that uses fundamental primal-dual relationships from linear programming (LP) to provide online uncertainty quantification for aerosol dynamics simulation. The primal problem works with a matrix of measurement and/or model constraints, e.g. moments, to generate a sparse set of quadrature abscissas and weights, thought of here as a sparse or reduced set of weighted particles, that is determined to be consistent with the constraints. These quadrature abscissas and weights are tracked over time using the QMOM. The primal LP is also shown to yield nested pairs of upper and lower bounds to unconstrained aerosol physical and optical properties from the given constraint set; the greater the number of constraints, and the greater their information content, the tighter the bounds. This is one form of uncertainty estimation provided by LP. Another is provided by the adjoint solution, obtained concurrently with the primal solution through the dual LP, hence the designation "on-line". The dual problem works with the adjoint of the constraint matrix to generate a set of dual variables, the Lagrange multipliers or sensitivities, equal in number to the number of constraints. Operationally, these dual variables, which are also tracked over the time of a simulation, determine the sensitivity of an aerosol physical or optical property, extinction for example, to changes in or uncertainty in the measurement or model constraints. The new methods are demonstrated through the simulation of several aerosol particle and cloud droplet populations evolving over time.

  5. 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)

  6. 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.

  7. 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.

  8. 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...

  9. 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...

  10. 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.

  11. 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.

  12. Aerosol dynamics using the quadrature method of moments: comparing several quadrature schemes with particle-resolved simulation

    Science.gov (United States)

    McGraw, R.; Leng, L.; Zhu, W.; Riemer, N.; West, M.

    2008-07-01

    The method of moments (MOM) is a statistically based alternative to sectional and modal methods for aerosol simulation. The MOM is highly efficient as the aerosol distribution is represented by its lower-order moments and only these, not the full distribution itself, are tracked during simulation. Quadrature is introduced to close the moment equations under very general growth laws and to compute aerosol physical and optical properties directly from moments. In this paper the quadrature method of moments (QMOM) is used in a bivariate test tracking of aerosol mixing state. Two aerosol populations, one enriched in soot and the other in sulfate, are allowed to interact through coagulation to form a generally-mixed third particle population. Quadratures of varying complexity (including two candidate schemes for use in climate models) are described and compared with benchmark results obtained by using particle-resolved simulation. Low-order quadratures are found to be highly accurate, and Gauss and Gauss-Radau quadratures appear to give nested lower and upper bounds, respectively, to aerosol mixing rate. These results suggest that the QMOM makes it feasible to represent the generallymixed states of aerosols and track their evolution in climate models.

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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...... in a pilot plant condensational scrubber. The model can satisfactorily predict particle growth and particle deposition by diffusional, convective and inertial mechanisms for a wide range of conditions. The parameters of principal importance for the model precision are identified and a procedure...

  18. Modeling of aerosol dynamics - Aerosol size and composition

    International Nuclear Information System (INIS)

    Beyak, R.A.; Peterson, T.W.

    1980-01-01

    A mechanism for the evolution of the size and composition of an aerosol particle is investigated by developing a model that includes the transfer of gaseous pollutants to the surface of existing aerosol particles, the transfer of the pollutants across the gas-particle interface, and the reaction of dissolved species within the aerosol particle. The reaction mechanisms considered include homogeneous gas-phase and heterogeneous solution chemistry. Aerosol particles evolving within an urban plume and within power-plant and smelter plumes are studied, along with the evolution of particle size and chemical composition for regions of various relative humidities, with particular emphasis on aqueous chemistry in the low-humidity environments of the southwestern U.S. A simulation of a copper smelting complex in central Arizona indicates that all particles shrink from their original size as plume humidity approaches background relative humidity, that most secondary sulfate formation occurs in the near-plume region, and that the final particle pH is in the range 2.0-2.2 for a wide range of physical conditions

  19. Simulation of laser scattering by typical marine aerosol

    Science.gov (United States)

    Huo, Yi-wei; Wang, Biao; Li, Xian-tao

    2017-10-01

    Maritime environment own numerous models of the aerosols which are typically comprised of dust, water-soluble aerosol and sea salt aerosol. A Maritime environment aerosol model is developed in the simulation for laser beam from visible to near infrared. Mie theory is used to calculate optical parameters, such as scattering coefficient, Aledo and average asymmetry factor, for different models of aerosols of variable size with gamma distribution. The simulation results show that dust aerosol and water-soluble aerosol have the largest absorption coefficient. Aged Sea-salt aerosol and near-surface Sea-salt aerosol have the largest scattering coefficient. The model solving the optical properties of marine aerosol problem is capable of handling light detection and ranging.

  20. Probing into the aging dynamics of biomass burning aerosol by using satellite measurements of aerosol optical depth and carbon monoxide

    Science.gov (United States)

    Konovalov, Igor B.; Beekmann, Matthias; Berezin, Evgeny V.; Formenti, Paola; Andreae, Meinrat O.

    2017-04-01

    Carbonaceous aerosol released into the atmosphere from open biomass burning (BB) is known to undergo considerable chemical and physical transformations (aging). However, there is substantial controversy about the nature and observable effects of these transformations. A shortage of consistent observational evidence on BB aerosol aging processes under different environmental conditions and at various temporal scales hinders development of their adequate representations in chemistry transport models (CTMs). In this study, we obtain insights into the BB aerosol dynamics by using available satellite measurements of aerosol optical depth (AOD) and carbon monoxide (CO). The basic concept of our method is to consider AOD as a function of the BB aerosol photochemical age (that is, the time period characterizing the exposure of BB aerosol emissions to atmospheric oxidation reactions) predicted by means of model tracers. We evaluate the AOD enhancement ratio (ER) defined as the ratio of optical depth of actual BB aerosol with respect to that of a modeled aerosol tracer that is assumed to originate from the same fires as the real BB aerosol but that is not affected by any aging processes. To limit possible effects of model transport errors, the AOD measurements are normalized to CO column amounts that are also retrieved from satellite measurements. The method is applied to the analysis of the meso- and synoptic-scale evolution of aerosol in smoke plumes from major wildfires that occurred in Siberia in summer 2012. AOD and CO retrievals from MODIS and IASI measurements, respectively, are used in combination with simulations performed with the CHIMERE CTM. The analysis indicates that aging processes strongly affected the evolution of BB aerosol in the situation considered, especially in dense plumes (with spatial average PM2. 5 concentration exceeding 100 µg m-3). For such plumes, the ER is found to increase almost 2-fold on the scale of ˜ 10 h of daytime aerosol evolution

  1. 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.

  2. Simulating the effects of semivolatile aerosol species on cloud formation and lifecycle

    Science.gov (United States)

    Kokkola, Harri; Kudzotsa, Innocent; Tonttila, Juha; Raatikainen, Tomi; Romakkaniemi, Sami

    2017-04-01

    The effect of aerosol has been acknowledged to cause a significant uncertainty in estimating the anthropogenic aerosol effect on climate. Research efforts on the formation and growth of atmospheric particles to sizes where they become cloud condensation nuclei have been extensive. In comparison, much less attention is given on cloud processing of particles and aerosol removal through wet deposition. However, aerosol removal processes largely dictate how well aerosol is transported from source regions. This means that in order to model the global distribution aerosol, both in vertical and horizontal, wet deposition processes have to be properly modelled. However, in large scale models, the description of wet removal and the vertical redistribution of aerosol by cloud processes is very limited. Here we present a novel aerosol-cloud model SALSA, where the aerosol properties are tracked though cloud processes including: cloud droplet activation, precipitation formation, ice nucleation, melting, and evaporation. It is a sectional model that includes separate size sections for non-activated aerosol, cloud droplets, precipitation droplets, and ice crystals. The aerosol-cloud model was coupled to a large eddy model UCLALES which simulates the boundary-layer dynamics. In this study, the model has been applied in studying the wet removal as well as interactions between clouds and semi-volatile compounds, ammonia and nitric acid. These compounds are special in the sense that they co-condense together with water during cloud activation and have been suggested to form droplets that can be considered cloud-droplet-like already in subsaturated conditions. In our model, we calculate the kinetic partitioning of ammonia and sulfate thus explicitly taking into account the effect of ammonia and nitric acid in the cloud formation. Our simulations indicate that especially in polluted conditions, these compounds significantly affect the properties of cloud droplets thus significantly

  3. 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

  4. 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

  5. Development of an aerosol microphysical module: Aerosol Two-dimensional bin module for foRmation and Aging Simulation (ATRAS)

    OpenAIRE

    H. Matsui; M. Koike; Y. Kondo; J. D. Fast; M. Takigawa

    2014-01-01

    Number concentrations, size distributions, and mixing states of aerosols are essential parameters for accurate estimation of aerosol direct and indirect effects. In this study, we develop an aerosol module, designated Aerosol Two-dimensional bin module for foRmation and Aging Simulation (ATRAS), that can represent these parameters explicitly by considering new particle formation (NPF), black carbon (BC) aging, and secondary organic aerosol (SOA) processes. A...

  6. 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].

  7. 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.

  8. Molecular dynamics simulations.

    Science.gov (United States)

    Lindahl, Erik

    2015-01-01

    Molecular dynamics has evolved from a niche method mainly applicable to model systems into a cornerstone in molecular biology. It provides us with a powerful toolbox that enables us to follow and understand structure and dynamics with extreme detail-literally on scales where individual atoms can be tracked. However, with great power comes great responsibility: Simulations will not magically provide valid results, but it requires a skilled researcher. This chapter introduces you to this, and makes you aware of some potential pitfalls. We focus on the two basic and most used methods; optimizing a structure with energy minimization and simulating motion with molecular dynamics. The statistical mechanics theory is covered briefly as well as limitations, for instance the lack of quantum effects and short timescales. As a practical example, we show each step of a simulation of a small protein, including examples of hardware and software, how to obtain a starting structure, immersing it in water, and choosing good simulation parameters. You will learn how to analyze simulations in terms of structure, fluctuations, geometrical features, and how to create ray-traced movies for presentations. With modern GPU acceleration, a desktop can perform μs-scale simulations of small proteins in a day-only 15 years ago this took months on the largest supercomputer in the world. As a final exercise, we show you how to set up, perform, and interpret such a folding simulation.

  9. Aromatic Structure in Simulates Titan Aerosol

    Science.gov (United States)

    Trainer, Melissa G.; Loeffler, M. J.; Anderson, C. M.; Hudson, R. L.; Samuelson, R. E.; Moore, M. A.

    2011-01-01

    Observations of Titan by the Cassini Composite Infrared Spectrometer (CIRS) between 560 and 20 per centimeter (approximately 18 to 500 micrometers) have been used to infer the vertical variations of Titan's ice abundances, as well as those of the aerosol from the surface to an altitude of 300 km [1]. The aerosol has a broad emission feature centered approximately at 140 per centimeter (71 micrometers). As seen in Figure 1, this feature cannot be reproduced using currently available optical constants from laboratory-generated Titan aerosol analogs [2]. The far-IR is uniquely qualified for investigating low-energy vibrational motions within the lattice structures of COITIDlex aerosol. The feature observed by CIRS is broad, and does not likely arise from individual molecules, but rather is representative of the skeletal movements of macromolecules. Since Cassini's arrival at Titan, benzene (C6H6) has been detected in the atmosphere at ppm levels as well as ions that may be polycyclic aromatic hydrocarbons (PAHs) [3]. We speculate that the feature may be a blended composite that can be identified with low-energy vibrations of two-dimensional lattice structures of large molecules, such as PAHs or nitrogenated aromatics. Such structures do not dominate the composition of analog materials generated from CH4 and N2 irradiation. We are performing studies forming aerosol analog via UV irradiation of aromatic precursors - specifically C6H6 - to understand how the unique chemical architecture of the products will influence the observable aerosol characteristics. The optical and chemical properties of the aromatic analog will be compared to those formed from CH4/N2 mixtures, with a focus on the as-yet unidentified far-IR absorbance feature. Preliminary results indicate that the photochemically-formed aromatic aerosol has distinct chemical composition, and may incorporate nitrogen either into the ring structure or adjoined chemical groups. These compositional differences are

  10. Impacts of Aerosol Shortwave Radiation Absorption on the Dynamics of an Idealized Convective Atmospheric Boundary Layer

    NARCIS (Netherlands)

    Wilde Barbaro, E.; Vilà-Guerau de Arellano, J.; Krol, M.C.; Holtslag, A.A.M.

    2013-01-01

    We investigated the impact of aerosol heat absorption on convective atmospheric boundary-layer (CBL) dynamics. Numerical experiments using a large-eddy simulation model enabled us to study the changes in the structure of a dry and shearless CBL in depthequilibrium for different vertical profiles of

  11. 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

  12. Dynamic power load simulator

    Science.gov (United States)

    Joncas, K. P.; Birnbach, S.; Lambert, M., III

    1973-01-01

    Two independent models simulate dynamic and steady-state responses of electrical and electronic equipment under power load. One is resistance/capacitance/inductance network, and the other is variable resistance analog device. Resistance, inductance, and/or capacitance are selected by iterative process; time-domain response is compared with that of real equipment to select optimal values.

  13. 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

  14. 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.

  15. 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.

  16. 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

  17. Type-segregated aerosol effects on regional monsoon activity: A study using ground-based experiments and model simulations

    Science.gov (United States)

    Vijayakumar, K.; Devara, P. C. S.; Sonbawne, S. M.

    2014-12-01

    Classification of observed aerosols into key types [e.g., clean-maritime (CM), desert-dust (DD), urban-industrial/biomass-burning (UI/BB), black carbon (BC), organic carbon (OC) and mixed-type aerosols (MA)] would facilitate to infer aerosol sources, effects, and feedback mechanisms, not only to improve the accuracy of satellite retrievals but also to quantify the assessment of aerosol radiative impacts on climate. In this paper, we report the results of a study conducted in this direction, employing a Cimel Sun-sky radiometer at the Indian Institute of Tropical Meteorology (IITM), Pune, India during 2008 and 2009, which represent two successive contrasting monsoon years. The study provided an observational evidence to show that the local sources are subject to heavy loading of absorbing aerosols (dust and black carbon), with strong seasonality closely linked to the monsoon annual rainfall cycle over Pune, a tropical urban station in India. The results revealed the absence of CM aerosols in the pre-monsoon as well as in the monsoon seasons of 2009 as opposed to 2008. Higher loading of dust aerosols is observed in the pre-monsoon and monsoon seasons of 2009; majority may be coated with fine BC aerosols from local emissions, leading to reduction in regional rainfall. Further, significant decrease in coarse-mode AOD and presence of carbonaceous aerosols, affecting the aerosol-cloud interaction and monsoon-rain processes via microphysics and dynamics, is considered responsible for the reduction in rainfall during 2009. Additionally, we discuss how optical depth, contributed by different types of aerosols, influences the distribution of monsoon rainfall over an urban region using the Monitoring Atmospheric Composition and Climate (MACC) aerosol reanalysis. Furthermore, predictions of the Dust REgional Atmospheric Model (DREAM) simulations combined with HYSPLIT (HYbrid Single Particle Lagrangian Integrated Trajectory) cluster model are also discussed in support of the

  18. Simulation of the Influence of Aerosol Microphysical Processes on Properties of Sulfate Aerosols in the Eastern United States 1: Mass and number concentrations and size distributions

    Science.gov (United States)

    Yu, S.; Kasibhatla, P. S.; Wright, D. L.; McGraw, R.; Schwartz, S. E.

    2001-05-01

    We investigate the influences of aerosol microphysical processes on geographical and vertical distributions of mass and number concentrations and size distributions of sulfate aerosols in the eastern US during the summer 1995. The host 3-D regional model is the Multiscale Air Quality Simulation Platform (MAQSIP) for transport, driven by MM5 meteorological model. Aerosol dynamics and microphysics are simulated by the Quadrature Method of Moments (QMOM, Wright et al., GRL, 2000; Wright et al., JGR, 2001). The QMOM simultaneously tracks the six lowest-order radial moments of a particle size distribution directly in space and time without the need for explicitly representing the distribution itself. We compare modeled aerosol number and mass concentrations and effective radius with those obtained from the field measurements in the eastern US during summer 1995 including IMPROVE (Sisler and Malm, 2000, J. Air & Waste Manage. Assoc.), CASTNeT (Holland et al., 1999, Atmos. Environ.), SEAVE (Andrews et al., 2000, J. Air & Waste Manage. Assoc) and measurements on Mt. Mitchell, NC (Yu et al., JGR, 2000). The relative contributions of various processes to the properties of sulfate aerosols are discussed.

  19. 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

  20. 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.

  1. Backscatter measurements of aerosolized CB simulants with a frequency agile CO2 lidar

    Science.gov (United States)

    Vanderbeek, Richard; Gurton, Kristan

    2004-02-01

    A novel windowless chamber was developed to allow aerosol backscatter measurements with a frequency-agile CO2 lidar. The chamber utilizes curtains of air to contain the cloud, thus preventing the inevitable backscatter off of conventional windows from corrupting the desired measurements. This feature is critical because the CO2 lidar has a long (1 μs) pulse and the backscatter off the window cannot be temporally separated from the backscatter off the aerosol in the chamber. The chamber was designed for testing with a variety of CB simulants and interferents in both vapor and aerosol form and has been successfully shown to contain a cloud of known size, concentration, and particle size distribution for 10-15 minutes. This paper shows the results using Arizona road dust that was screened by the manufacturer into 0-3 μm and 5-10 μm particle size distributions. The measurements clearly show the effect of size distribution on the infrared backscatter coefficients as well as the dynamic nature of the size distribution for a population of aerosols. The test methodology and experimental results are presented.

  2. 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)

  3. Computational fluid dynamics analysis of aerosol deposition in pebble beds

    Science.gov (United States)

    Mkhosi, Margaret Msongi

    2007-12-01

    The Pebble Bed Modular Reactor is a high temperature gas cooled reactor which uses helium gas as a coolant. The reactor uses spherical graphite pebbles as fuel. The fuel design is inherently resistant to the release of the radioactive material up to high temperatures; therefore, the plant can withstand a broad spectrum of accidents with limited release of radionuclides to the environment. Despite safety features of the concepts, these reactors still contain large inventories of radioactive materials. The transport of most of the radioactive materials in an accident occurs in the form of aerosol particles. In this dissertation, the limits of applicability of existing computational fluid dynamics code FLUENT to the prediction of aerosol transport have been explored. The code was run using the Reynolds Averaged Navier-Stokes turbulence models to determine the effects of different turbulence models on the prediction of aerosol particle deposition. Analyses were performed for up to three unit cells in the orthorhombic configuration. For low flow conditions representing natural circulation driven flow, the laminar flow model was used and the results were compared with existing experimental data for packed beds. The results compares well with experimental data in the low flow regime. For conditions corresponding to normal operating of the reactor, analyses were performed using the standard k-ɛ turbulence model. From the inertial deposition results, a correlation that can be used to estimate the deposition of aerosol particles within pebble beds given inlet flow conditions has been developed. These results were converted into a dimensionless form as a function of a modified Stokes number. Based on results obtained in the laminar regime and for individual pebbles, the correlation developed for the inertial impaction component of deposition is believed to be credible. The form of the correlation developed also allows these results to be applied to pebble beds of different

  4. 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

  5. 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

  6. Development of an aerosol microphysical module: Aerosol Two-dimensional bin module for foRmation and Aging Simulation (ATRAS)

    Science.gov (United States)

    Matsui, H.; Koike, M.; Kondo, Y.; Fast, J. D.; Takigawa, M.

    2014-09-01

    Number concentrations, size distributions, and mixing states of aerosols are essential parameters for accurate estimations of aerosol direct and indirect effects. In this study, we develop an aerosol module, designated the Aerosol Two-dimensional bin module for foRmation and Aging Simulation (ATRAS), that can explicitly represent these parameters by considering new particle formation (NPF), black carbon (BC) aging, and secondary organic aerosol (SOA) processes. A two-dimensional bin representation is used for particles with dry diameters from 40 nm to 10 μm to resolve both aerosol sizes (12 bins) and BC mixing states (10 bins) for a total of 120 bins. The particles with diameters between 1 and 40 nm are resolved using additional eight size bins to calculate NPF. The ATRAS module is implemented in the WRF-Chem model and applied to examine the sensitivity of simulated mass, number, size distributions, and optical and radiative parameters of aerosols to NPF, BC aging, and SOA processes over East Asia during the spring of 2009. The BC absorption enhancement by coating materials is about 50% over East Asia during the spring, and the contribution of SOA processes to the absorption enhancement is estimated to be 10-20% over northern East Asia and 20-35% over southern East Asia. A clear north-south contrast is also found between the impacts of NPF and SOA processes on cloud condensation nuclei (CCN) concentrations: NPF increases CCN concentrations at higher supersaturations (smaller particles) over northern East Asia, whereas SOA increases CCN concentrations at lower supersaturations (larger particles) over southern East Asia. The application of ATRAS in East Asia also shows that the impact of each process on each optical and radiative parameter depends strongly on the process and the parameter in question. The module can be used in the future as a benchmark model to evaluate the accuracy of simpler aerosol models and examine interactions between NPF, BC aging, and SOA

  7. Development of an aerosol microphysical module: Aerosol Two-dimensional bin module for foRmation and Aging Simulation (ATRAS)

    Energy Technology Data Exchange (ETDEWEB)

    Matsui, H.; Koike, Makoto; Kondo, Yutaka; Fast, Jerome D.; Takigawa, M.

    2014-09-30

    Number concentrations, size distributions, and mixing states of aerosols are essential parameters for accurate estimation of aerosol direct and indirect effects. In this study, we developed an aerosol module, designated Aerosol Two-dimensional bin module for foRmation and Aging Simulation (ATRAS), that can represent these parameters explicitly by considering new particle formation (NPF), black carbon (BC) aging, and secondary organic aerosol (SOA) processes. A two-dimensional bin representation is used for particles with dry diameters from 40 nm to 10 µm to resolve both aerosol size (12 bins) and BC mixing state (10 bins) for a total of 120 bins. The particles with diameters from 1 to 40 nm are resolved using an additional 8 size bins to calculate NPF. The ATRAS module was implemented in the WRF-chem model and applied to examine the sensitivity of simulated mass, number, size distributions, and optical and radiative parameters of aerosols to NPF, BC aging and SOA processes over East Asia during the spring of 2009. BC absorption enhancement by coating materials was about 50% over East Asia during the spring, and the contribution of SOA processes to the absorption enhancement was estimated to be 10 – 20% over northern East Asia and 20 – 35% over southern East Asia. A clear north-south contrast was also found between the impacts of NPF and SOA processes on cloud condensation nuclei (CCN) concentrations: NPF increased CCN concentrations at higher supersaturations (smaller particles) over northern East Asia, whereas SOA increased CCN concentrations at lower supersaturations (larger particles) over southern East Asia. Application of ATRAS to East Asia also showed that the impact of each process on each optical and radiative parameter depended strongly on the process and the parameter in question. The module can be used in the future as a benchmark model to evaluate the accuracy of simpler aerosol models and examine interactions between NPF, BC aging, and SOA

  8. Effect of Aerosol and Ocean Representation on Simulated Climate Responses

    Science.gov (United States)

    Dallafior, Tanja; Folini, Doris; Knutti, Reto; Wild, Martin

    2016-04-01

    It is still debated to what extent anthropogenic aerosols shaped 20th century surface temperatures, especially sea surface temperatures (SSTs), through alteration of surface solar radiation (SSR). SSTs, in turn, are crucial in the context of atmospheric circulation and ocean heat uptake. Uncertainty considering anthropogenic aerosol forcing thus translates into uncertainty regarding ocean heat uptake and, ultimately, climate responses towards anthropogenic influences. We use the global climate model ECHAM to analyse the 20th century climate response towards either anthropogenic aerosols or well-mixed greenhouse gases or both with different representations of ocean and aerosols: atmosphere-only with prescribed SSTs and interactive aerosols; mixed-layer ocean and interactive or prescribed aerosols; fully coupled with prescribed aerosols. For interactive aerosols we use the Hamburg Aerosol Module (HAM). Our results suggest that up to 15% of global ocean surfaces undergo an SSR reduction of at least -4W/m² in the year 2000, due to anthropogenic aerosols. The area affected depends on how aerosols are represented and whether clear sky or all sky SSR is considered. In MLO equilibria with interactive aerosols, anthropogenic aerosols clearly shape surface temperature response patterns. This is to a lesser degree the case for the transient fully coupled case. Additivity of global mean temperature responses towards single forcings - an assumption often made in the literature - is not fulfilled for the MLO experiments, but for the fully coupled experiments. While some of these differences can be attributed to the differing ocean representation, it is implied that differing aerosol representation may play an even more relevant role. Thus, our results corroborate not only the relevance of anthropogenic aerosols for surface temperature responses, but also highlight the relevance of choice of aerosol representation.

  9. Impacts of Mt Pinatubo volcanic aerosol on the tropical stratosphere in chemistry-climate model simulations using CCMI and CMIP6 stratospheric aerosol data

    Science.gov (United States)

    Revell, Laura E.; Stenke, Andrea; Luo, Beiping; Kremser, Stefanie; Rozanov, Eugene; Sukhodolov, Timofei; Peter, Thomas

    2017-11-01

    the model simulations based on SAGE-3λ for CMIP6 are in excellent agreement with MERRA and ERA-Interim reanalyses in the post-eruption period. Less heating in the simulations with SAGE-3λ means that the rate of tropical upwelling does not strengthen as much as it does in the simulations with SAGE-4λ, which limits dynamical uplift of ozone and therefore provides more time for ozone to accumulate in tropical mid-stratospheric air. Ozone loss following the Mt Pinatubo eruption is overestimated by up to 0.1 ppmv in the model simulations based on SAGE-3λ, which is a better agreement with observations than in the simulations based on SAGE-4λ. Overall, the CMIP6 stratospheric aerosol data set, SAGE-3λ, allows SOCOLv3 to more accurately simulate the post-Pinatubo eruption period.

  10. 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.

  11. 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...... 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...

  12. Fission product partitioning in aerosol release from simulated spent nuclear fuel

    NARCIS (Netherlands)

    Di Lemma, F.G.; Colle, J.Y.; Rasmussen, G.; Konings, R.J.M.

    2015-01-01

    Aerosols created by the vaporization of simulated spent nuclear fuel (simfuel) were produced by laser heating techniques and characterised by a wide range of post-analyses. In particular attention has been focused on determining the fission product behaviour in the aerosols, in order to improve the

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

    Directory of Open Access Journals (Sweden)

    P. R. Colarco

    2017-11-01

    Full Text Available 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.

  14. 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.

  15. 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)

  16. 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.

  17. 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.

  18. An Observing System Simulation Experiment (OSSE) Investigating the OMI Aerosol Products Using Simulated Aerosol and Atmospheric Fields from the NASA GEOS-5 Model

    Science.gov (United States)

    Colarco, P. R.; Gasso, S.; Jethva, H. T.; Buchard, V.; Ahn, C.; Torres, O.; daSilva, A.

    2016-12-01

    Output from the NASA Goddard Earth Observing System, version 5 (GEOS-5) Earth system model is used to simulate the top-of-atmosphere 354 and 388 nm radiances observed by the Ozone Monitoring Instrument (OMI) onboard the Aura spacecraft. The principle purpose of developing this simulator tool is to compute from the modeled fields the so-called OMI Aerosol Index (AI), which is a more fundamental retrieval product than higher level products such as the aerosol optical depth (AOD) or absorbing aerosol optical depth (AAOD). This lays the groundwork for eventually developing a capability to assimilate either the OMI AI or its radiances, which would provide further constraint on aerosol loading and absorption properties for global models. We extend the use of the simulator capability to understand the nature of the OMI aerosol retrieval algorithms themselves in an Observing System Simulation Experiment (OSSE). The simulated radiances are used to calculate the AI from the modeled fields. These radiances are also provided to the OMI aerosol algorithms, which return their own retrievals of the AI, AOD, and AAOD. Our assessment reveals that the OMI-retrieved AI can be mostly harmonized with the model-derived AI given the same radiances provided a common surface pressure field is assumed. This is important because the operational OMI algorithms presently assume a fixed pressure field, while the contribution of molecular scattering to the actual OMI signal in fact responds to the actual atmospheric pressure profile, which is accounted for in our OSSE by using GEOS-5 produced atmospheric reanalyses. Other differences between the model and OMI AI are discussed, and we present a preliminary assessment of the OMI AOD and AAOD products with respect to the known inputs from the GEOS-5 simulation.

  19. Impact of aerosol heat radiation absorption on the dynamics of an atmospheric boundary layer in equilibrium

    NARCIS (Netherlands)

    Barbaro, E.W.; Vilà-Guerau de Arellano, J.; Krol, M.C.; Holtslag, A.A.M.

    2012-01-01

    The objective of this work is to investigate the influence of the shortwave radiation (SW) absorption by aerosols on the dynamics and heat budget of the atmospheric boundary layer (ABL). This study is relevant for areas characterized by large concentrations of light-absorbing aerosol, which are

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

    Indian Academy of Sciences (India)

    ever, the remote-sensed aerosol data from satellites have to be validated against ground measurements at regular intervals to maintain their observation accuracy (Chu et al 2002; Remer et al 2002; Di. Girolamo et al 2004; Tripathi et al 2005). Keywords. Aerosol cluster; circulation dynamics; wind convergence; regional ...

  1. 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

  2. Digital Dynamic Simulation for All Engineering Undergraduates

    Science.gov (United States)

    Frederick, Dean K.

    1975-01-01

    Discusses the use of a simulation language designed to teach dynamic behavior to engineering students via a digital computer. Describes specific applications of the language and the costs of implementing digital dynamic simulation. (MLH)

  3. 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.

  4. Sensitivity of the interannual variability of mineral aerosol simulations to meteorological forcing dataset

    Science.gov (United States)

    Smith, Molly B.; Mahowald, Natalie M.; Albani, Samuel; Perry, Aaron; Losno, Remi; Qu, Zihan; Marticorena, Beatrice; Ridley, David A.; Heald, Colette L.

    2017-03-01

    Interannual variability in desert dust is widely observed and simulated, yet the sensitivity of these desert dust simulations to a particular meteorological dataset, as well as a particular model construction, is not well known. Here we use version 4 of the Community Atmospheric Model (CAM4) with the Community Earth System Model (CESM) to simulate dust forced by three different reanalysis meteorological datasets for the period 1990-2005. We then contrast the results of these simulations with dust simulated using online winds dynamically generated from sea surface temperatures, as well as with simulations conducted using other modeling frameworks but the same meteorological forcings, in order to determine the sensitivity of climate model output to the specific reanalysis dataset used. For the seven cases considered in our study, the different model configurations are able to simulate the annual mean of the global dust cycle, seasonality and interannual variability approximately equally well (or poorly) at the limited observational sites available. Overall, aerosol dust-source strength has remained fairly constant during the time period from 1990 to 2005, although there is strong seasonal and some interannual variability simulated in the models and seen in the observations over this time period. Model interannual variability comparisons to observations, as well as comparisons between models, suggest that interannual variability in dust is still difficult to simulate accurately, with averaged correlation coefficients of 0.1 to 0.6. Because of the large variability, at least 1 year of observations at most sites are needed to correctly observe the mean, but in some regions, particularly the remote oceans of the Southern Hemisphere, where interannual variability may be larger than in the Northern Hemisphere, 2-3 years of data are likely to be needed.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1985-01-01

    The transport of uranium dioxide (UO/sub 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/sub 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.

  6. 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.

  7. Simulating ultrafine particle formation in Europe using a regional CTM: Contribution of primary emissions versus secondary formation to aerosol number concentrations

    NARCIS (Netherlands)

    Fountoukis, C.; Riipinen, I.; Denier Van Der Gon, H.A.C.; Charalampidis, P.E.; Pilinis, C.; Wiedensohler, A.; O'Dowd, C.; Putaud, J.P.; Moerman, M.; Pandis, S.N.

    2012-01-01

    A three-dimensional regional chemical transport model (CTM) with detailed aerosol microphysics, PMCAMx-UF, was applied to the European domain to simulate the contribution of direct emissions and secondary formation to total particle number concentrations during May 2008. PMCAMx-UF uses the Dynamic

  8. 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)

  9. 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...

  10. 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)

  11. Effects of surface-active organic matter on carbon dioxide nucleation in atmospheric wet aerosols: a molecular dynamics study.

    Science.gov (United States)

    Daskalakis, Vangelis; Charalambous, Fevronia; Panagiotou, Fostira; Nearchou, Irene

    2014-11-21

    Organic matter (OM) uptake in cloud droplets produces water-soluble secondary organic aerosols (SOA) via aqueous chemistry. These play a significant role in aerosol properties. We report the effects of OM uptake in wet aerosols, in terms of the dissolved-to-gas carbon dioxide nucleation using molecular dynamics (MD) simulations. Carbon dioxide has been implicated in the natural rainwater as well as seawater acidity. Variability of the cloud and raindrop pH is assumed in space and time, as regional emissions, local human activities and geophysical characteristics differ. Rain scavenging of inorganic SOx, NOx and NH3 plays a major role in rain acidity in terms of acid-base activity, however carbon dioxide solubility also remains a key parameter. Based on the MD simulations we propose that the presence of surface-active OM promotes the dissolved-to-gas carbon dioxide nucleation in wet aerosols, even at low temperatures, strongly decreasing carbon dioxide solubility. A discussion is made on the role of OM in controlling the pH of a cloud or raindrop, as a consequence, without involving OM ionization equilibrium. The results are compared with experimental and computational studies in the literature.

  12. 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.

  13. The Role of Atmospheric Aerosol Concentration on Deep Convective Precipitation: Cloud-resolving Model Simulations

    Science.gov (United States)

    Tao, W.-K.; Li, X.; Khain, A.; Mastsui, T.; Lang, S.; Simpson, J.

    2007-01-01

    Aerosols and especially their effect on clouds are one of the key components of the climate system and the hydrological cycle [Ramanathan et al., 20011. 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 and the "semi-direct" effect on cloud coverage. The aerosol effect on precipitation processes, also known as the second type of aerosol indirect effect, is even more complex, especially for mixed-phase convective clouds. ln this paper, a cloud-resolving model (CRM) with detailed spectral-bin microphysics was 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. In all three cases, rain reaches the ground earlier for the low CCN (clean) case. Rain suppression is also evident in all three cases with high CCN (dirty) case. However, this suppression only occurs during the first hour 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. These results show the complexity of aerosol interactions with convection.

  14. Dynamic analysis and simulation at Chalk River

    International Nuclear Information System (INIS)

    Green, R.E.

    1976-01-01

    The paper outlines the role of dynamic analysis/simulation within AECL, discusses briefly some recent dynamic analysis/simulation studies in the Reactor Control Branch at CRNL, describes the dynamic simulation facilities being used by the Branch, and discusses the operation of the Dynamic Analysis Centre and how it might be used by analysts from outside the Reactor Control Branch and indeed, outside AECL. (author)

  15. 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

  16. Evaluating simulated primary anthropogenic and biomass burning organic aerosols during MILAGRO: implications for assessing treatments of secondary organic aerosols

    Directory of Open Access Journals (Sweden)

    J. Fast

    2009-08-01

    Full Text Available 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, transport, and turbulent mixing will directly 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 overall 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 of data from several Aerodyne Aerosol Mass Spectrometer instruments deployed both at ground sites and on research aircraft are used to evaluate the model. Modeled 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 modeled POA was compared with the sum of "primary anthropogenic" and "biomass burning" components derived from Positive Matrix Factorization (PMF on most days, especially at the surface sites, suggesting that the overall magnitude of primary organic particulates released was reasonable. However, simulated POA from anthropogenic sources was often lower than "primary anthropogenic" components derived from PMF, consistent with two recent reports that these emissions

  17. 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.

  18. Simulation and sequential dynamical systems

    Energy Technology Data Exchange (ETDEWEB)

    Mortveit, H.S.; Reidys, C.M.

    1999-06-01

    Computer simulations have a generic structure. Motivated by this the authors present a new class of discrete dynamical systems that captures this structure in a mathematically precise way. This class of systems consists of (1) a loopfree graph {Upsilon} with vertex set {l_brace}1,2,{hor_ellipsis},n{r_brace} where each vertex has a binary state, (2) a vertex labeled set of functions (F{sub i,{Upsilon}}:F{sub 2}{sup n} {yields} F{sub 2}{sup n}){sub i} and (3) a permutation {pi} {element_of} S{sub n}. The function F{sub i,{Upsilon}} updates the state of vertex i as a function of the states of vertex i and its {Upsilon}-neighbors and leaves the states of all other vertices fixed. The permutation {pi} represents the update ordering, i.e., the order in which the functions F{sub i,{Upsilon}} are applied. By composing the functions F{sub i,{Upsilon}} in the order given by {pi} one obtains the dynamical system (equation given in paper), which the authors refer to as a sequential dynamical system, or SDS for short. The authors will present bounds for the number of functionally different systems and for the number of nonisomorphic digraphs {Gamma}[F{sub {Upsilon}},{pi}] that can be obtained by varying the update order and applications of these to specific graphs and graph classes.

  19. Joint observations of the dynamics of atmospheric aerosol by means of aerosol and Doppler lidars on the coast of Lake Baikal

    Science.gov (United States)

    Kokhanenko, G. P.; Smalikho, I. N.; Balin, Yu. S.; Banakh, V. A.; Klemasheva, M. G.; Novoselov, M. M.; Rudi, Yu. A.; Penner, I. E.; Sukharev, A. A.; Falits, A. V.; Chen, W.-N.

    2015-11-01

    Observations of the aerosol atmosphere by means of the "LOSA-M2" aerosol Raman lidar and the "Stream Line" pulsed coherent Doppler lidar were carried out in August 2014 near village Boyarsk (Baikal Lake coast). The wind field and its impact on the stratification and dynamics of the aerosol layers in the lower troposphere were studied under various synoptic conditions. The data of simultaneous observations of wave-like motions in the boundary layer of the troposphere by two lidars are presented.

  20. 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).

  1. 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.)

  2. 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

  3. 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

  4. 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.

  5. Investigations of the microphysics of ice clouds. Simulation experiments in the aerosol chamber AIDA; Untersuchungen zur Mikrophysik von Eiswolken. Simulationsexperimente in der Aerosolkammer AIDA

    Energy Technology Data Exchange (ETDEWEB)

    Mangold, A.

    2004-07-01

    The objective of the doctoral thesis presented here is to contribute to an improved understanding of the formation of ice clouds and their micro-physical characteristics. Homogeneous and heterogeneous freezing experiments were carried out with different aerosol types at temperatures between 238 and 185 K and cooling rates between -0.3 and -3.0 K min{sup -1} in the aerosol chamber AIDA (Aerosol Interactions and Dynamics in the Atmosphere). Dynamic cloud processes were simulated in the AIDA by controlled decreasing of pressure and temperature. Homogeneous ice nucleation was examined by means of freezing processes of fully dissolved sulphuric acid (SA) and ammonium sulphate (AS) droplets. Heterogeneous ice nucleation was triggered by pure soot particles (SOOT), soot particles coated with sulphuric acid or ammonium sulphate (SOOT+SA, SOOT+AS) and two mineral dust types (Arizona Test Dust, ATD and Sahara dust, SD). The number of ice crystals formed in the homogeneous freezing experiments increased with decreasing temperature or increasing cooling rate, independently of the starting concentration of aerosol particles. This result is in accordance with the parameterisation of Kaercher and Lohmann and confirms that an additional insertion of homogeneously freezing aerosols has no important impact on the microphysics of ice clouds. For heterogeneous freezing experiments, no clear increase in the number of ice crystals can be observed with decreasing temperature. With increasing cooling rate, the number of ice crystals only increases for SOOT- and SD-particles. For ATD-particles, there is limited evidence that the starting concentration of the aerosol has an influence on the number of ice crystals formed. Therefore, heterogeneously freezing aerosol particles (especially mineral dust particles) may influence the microphysics of ice clouds and thus have the potential to influence the climate. This confirms results of modelling studies, which consider freezing processes of

  6. Sensitivity Analysis of Fire Dynamics Simulation

    DEFF Research Database (Denmark)

    Brohus, Henrik; Nielsen, Peter V.; Petersen, Arnkell J.

    2007-01-01

    In case of fire dynamics simulation requirements to reliable results are most often very high due to the severe consequences of erroneous results. At the same time it is a well known fact that fire dynamics simulation constitutes rather complex physical phenomena which apart from flow and energy ...

  7. Radiative forcing of the direct aerosol effect from AeroCom Phase II simulations

    Directory of Open Access Journals (Sweden)

    G. Myhre

    2013-02-01

    Full Text Available We report on the AeroCom Phase II direct aerosol effect (DAE experiment where 16 detailed global aerosol models have been used to simulate the changes in the aerosol distribution over the industrial era. All 16 models have estimated the radiative forcing (RF of the anthropogenic DAE, and have taken into account anthropogenic sulphate, black carbon (BC and organic aerosols (OA from fossil fuel, biofuel, and biomass burning emissions. In addition several models have simulated the DAE of anthropogenic nitrate and anthropogenic influenced secondary organic aerosols (SOA. The model simulated all-sky RF of the DAE from total anthropogenic aerosols has a range from −0.58 to −0.02 Wm−2, with a mean of −0.27 Wm−2 for the 16 models. Several models did not include nitrate or SOA and modifying the estimate by accounting for this with information from the other AeroCom models reduces the range and slightly strengthens the mean. Modifying the model estimates for missing aerosol components and for the time period 1750 to 2010 results in a mean RF for the DAE of −0.35 Wm−2. Compared to AeroCom Phase I (Schulz et al., 2006 we find very similar spreads in both total DAE and aerosol component RF. However, the RF of the total DAE is stronger negative and RF from BC from fossil fuel and biofuel emissions are stronger positive in the present study than in the previous AeroCom study. We find a tendency for models having a strong (positive BC RF to also have strong (negative sulphate or OA RF. This relationship leads to smaller uncertainty in the total RF of the DAE compared to the RF of the sum of the individual aerosol components. The spread in results for the individual aerosol components is substantial, and can be divided into diversities in burden, mass extinction coefficient (MEC, and normalized RF with respect to AOD. We find that these three factors give similar contributions to the spread in results.

  8. Global simulations of nitrate and ammonium aerosols and their radiative effects

    Directory of Open Access Journals (Sweden)

    L. Xu

    2012-10-01

    Full Text Available We examine the formation of nitrate and ammonium on five types of externally mixed pre-existing aerosols using the hybrid dynamic method in a global chemistry transport model. The model developed here predicts a similar spatial pattern of total aerosol nitrate and ammonium to that of several pioneering studies, but separates the effects of nitrate and ammonium on pure sulfate, biomass burning, fossil fuel, dust and sea salt aerosols. Nitrate and ammonium boost the scattering efficiency of sulfate and organic matter but lower the extinction of sea salt particles since the hygroscopicity of a mixed nitrate-ammonium-sea salt particle is less than that of pure sea salt. The direct anthropogenic forcing of particulate nitrate and ammonium at the top of the atmosphere (TOA is estimated to be −0.12 W m−2. Nitrate, ammonium and nitric acid gas also affect aerosol activation and the reflectivity of clouds. The first aerosol indirect forcing by anthropogenic nitrate (gas plus aerosol and ammonium is estimated to be −0.09 W m−2 at the TOA, almost all of which is due to condensation of nitric acid gas onto growing droplets (−0.08 W m−2.

  9. The Mechanism and Dynamics of Explosive Combustion in Aerosol Fuels

    Science.gov (United States)

    2006-06-01

    P. Ann. Chim.et Phys. 1903,28433-530. Papers published with support of AFOSR: * J. Cabalo , A. Zelenyuk, T. Baer, and R.E. Miller, "Two-color laser... Cabalo , T. Baer, and R.E. Miller, "Mass spectrometry of liquid aniline aerosol particles by IRJUV laser irradiation", Anal. Chem. 71 1802-1808 (1999

  10. AeroCom INSITU Project: Comparison of Aerosol Optical Properties from In-situ Surface Measurements and Model Simulations

    Science.gov (United States)

    Schmeisser, L.; Andrews, E.; Schulz, M.; Fiebig, M.; Zhang, K.; Randles, C. A.; Myhre, G.; Chin, M.; Stier, P.; Takemura, T.; Krol, M. C.; Bian, H.; Skeie, R. B.; da Silva, A. M., Jr.; Kokkola, H.; Laakso, A.; Ghan, S.; Easter, R. C.

    2015-12-01

    AeroCom, an open international collaboration of scientists seeking to improve global aerosol models, recently initiated a project comparing model output to in-situ, surface-based measurements of aerosol optical properties. The model/measurement comparison project, called INSITU, aims to evaluate the performance of a suite of AeroCom aerosol models with site-specific observational data in order to inform iterative improvements to model aerosol modules. Surface in-situ data have the unique property of being traceable to physical standards, which is a big asset in accomplishing the overarching goal of bettering the accuracy of aerosol processes and predicative capability of global climate models. The INSITU project looks at how well models reproduce aerosol climatologies on a variety of time scales, aerosol characteristics and behaviors (e.g., aerosol persistence and the systematic relationships between aerosol optical properties), and aerosol trends. Though INSITU is a multi-year endeavor, preliminary phases of the analysis, using GOCART and other models participating in this AeroCom project, show substantial model biases in absorption and scattering coefficients compared to surface measurements, though the sign and magnitude of the bias varies with location and optical property. Spatial patterns in the biases highlight model weaknesses, e.g., the inability of models to properly simulate aerosol characteristics at sites with complex topography (see Figure 1). Additionally, differences in modeled and measured systematic variability of aerosol optical properties suggest that some models are not accurately capturing specific aerosol co-dependencies, for example, the tendency of in-situ surface single scattering albedo to decrease with decreasing aerosol extinction coefficient. This study elucidates specific problems with current aerosol models and suggests additional model runs and perturbations that could further evaluate the discrepancies between measured and modeled

  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. 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

  13. 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

  14. The 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

    2010-01-01

    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 and the "semi-direct" effect on cloud coverage. The aerosol effect on precipitation processes, also known as the second type of aerosol indirect effect, is even more complex, especially for mixed-phase convective clouds. In this paper, a cloud-resolving model (CRM) with detailed spectral-bin microphysics was 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, In all three cases, rain reaches the ground earlier for the low CCN (clean) case. Rain suppression is also evident in all three cases with high CCN (dirty) case. However, this suppression only occurs during the first hour 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. These results show the complexity of aerosol interactions with convection. The model results suggest that evaporative cooling 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

  15. 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.

  16. 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.

  17. 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.

  18. Stationary and dynamic filtration of submicron liquid aerosols

    International Nuclear Information System (INIS)

    Payet, Sophie

    1991-01-01

    It is generally admitted that the penetration of a filter decreases as the pressure drop across the filter rises. However, the opposite effect has been noticed in submicron filtration of test liquid aerosols (DOP, DES, TBP,... and various oils), i.e. the filter becomes clogged and efficiency decreases. As a consequence, the scope of the study was the filtration of submicron liquid aerosols. Stationary filtration was first investigated, in an attempt to valid a model usually quoted in literature. Its limits were studied in detail and it was improved so as to be used as a basic model in non-stationary filtration. The second part of the study deals with non-stationary filtration. In general terms, it appeared that collection efficiency of the test filter decreased with clogging by oily aerosol, whatever the particle size in the range chosen (0,02 μm - 0,5 μm). Finally, a simple formula was developed in order to forecast the change in penetration caused by liquid particle deposition. (author) [fr

  19. 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

  20. 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

  1. Evaluation of Regional Climatic Model Simulated Aerosol Optical Properties over South Africa Using Ground-Based and Satellite Observations

    OpenAIRE

    Tesfaye, M.; Botai, J.; Sivakumar, V.; Mengistu Tsidu, G.

    2013-01-01

    The present study evaluates the aerosol optical property computing performance of the Regional Climate Model (RegCM4) which is interactively coupled with anthropogenic-desert dust schemes, in South Africa. The validation was carried out by comparing RegCM4 estimated: aerosol extinction coefficient profile, Aerosol Optical Depth (AOD), and Single Scattering Albedo (SSA) with AERONET, LIDAR, and MISR observations. The results showed that the magnitudes of simulated AOD at the Skukuza station (2...

  2. On the characteristics of aerosol indirect effect based on dynamic regimes in global climate models

    Directory of Open Access Journals (Sweden)

    S. Zhang

    2016-03-01

    Full Text Available Aerosol–cloud interactions continue to constitute a major source of uncertainty for the estimate of climate radiative forcing. The variation of aerosol indirect effects (AIE in climate models is investigated across different dynamical regimes, determined by monthly mean 500 hPa vertical pressure velocity (ω500, lower-tropospheric stability (LTS and large-scale surface precipitation rate derived from several global climate models (GCMs, with a focus on liquid water path (LWP response to cloud condensation nuclei (CCN concentrations. The LWP sensitivity to aerosol perturbation within dynamic regimes is found to exhibit a large spread among these GCMs. It is in regimes of strong large-scale ascent (ω500  <  −25 hPa day−1 and low clouds (stratocumulus and trade wind cumulus where the models differ most. Shortwave aerosol indirect forcing is also found to differ significantly among different regimes. Shortwave aerosol indirect forcing in ascending regimes is close to that in subsidence regimes, which indicates that regimes with strong large-scale ascent are as important as stratocumulus regimes in studying AIE. It is further shown that shortwave aerosol indirect forcing over regions with high monthly large-scale surface precipitation rate (> 0.1 mm day−1 contributes the most to the total aerosol indirect forcing (from 64 to nearly 100 %. Results show that the uncertainty in AIE is even larger within specific dynamical regimes compared to the uncertainty in its global mean values, pointing to the need to reduce the uncertainty in AIE in different dynamical regimes.

  3. Retrievals of aerosol microphysics from simulations of spaceborne multiwavelength lidar measurements

    Science.gov (United States)

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

    2018-01-01

    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 μm 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.

  4. Transfer learning used to analyze the dynamic evolution of the dust aerosol

    Science.gov (United States)

    Ma, Yingying; Gong, Wei; Mao, Feiyue

    2015-03-01

    To keep the advantage of Support Vector Machine (SVM) in analyzing the dynamic evolution of the dust aerosol, we introduce transfer learning as a new method because transfer learning can utilize knowledge from previously collected data and add dozens of new samples, which can significantly improve dust and cloud classification results. It can also reduce the time of sample collection and make learning efficient. In this paper, we receive significant improvement effect using SVM as the basic learner in TrAdaBoost during four consecutive dust storm days, and correct one error classification in PDF. As a result, dust aerosol in high altitude can even spread to stratosphere. Moreover, in the process of dust aerosol transportation, it is highly affected by anthropogenic aerosol, for example, the color ratio (CR) changes from 0.728 to 0.460 and finally reaches 0.466, while depolarization ratio (DR) changes from 0.308 to 0.081 and finally reaches 0.156. It is indicated that the big size and non-spherical aerosol particles reduce obviously after dust aerosol deposition, but small size and spherical anthropogenic aerosol also produce a certain effect, and on March 22, 2010 had a small recovery above the ocean following the reduction of DR and CR. Due to the MODIS resolution not meeting the observation requirement and layer identification being different between CALIPSO and CloudSat, a problem such as stratocumulus cloud in low altitude still exists in aerosol and cloud classification. Lack of ground-based auxiliary data is the main problem which hinders our validation and quantitative analysis. It is pressing for a solution in future.

  5. 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

  6. 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.

  7. 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.

  8. Development of a global aerosol model using a two-dimensional sectional method: 2. Evaluation and sensitivity simulations

    Science.gov (United States)

    Matsui, H.; Mahowald, N.

    2017-08-01

    Global aerosol simulations are conducted by using the Community Atmosphere Model version 5 with the Aerosol Two-dimensional bin module for foRmation and Aging Simulation version 2 (CAM5-chem/ATRAS2) which was developed in part 1. The model uses a two-dimensional (2-D) section representation with 12 size bins from 1 nm to 10 μm and 8 black carbon (BC) mixing state bins, and it can calculate detailed aerosol processes and their interactions with radiation and clouds. The simulations have similar or better agreement with aerosol observations (e.g., aerosol optical depth, absorption aerosol optical depth (AAOD), aerosol number concentrations, mass concentrations of each species) compared with the simulations using the Modal Aerosol Model with three modes. Sensitivity simulations show that global mean AAOD is reduced by 15% by resolving BC mixing state as a result of two competing effects (optical and lifetime effects). AAOD is reduced by 10-50% at low and midlatitudes in the 2-D sectional simulation because BC absorption enhancement by coating species is reduced by resolving pure BC, thinly coated BC, and BC-free particles in the model (optical effect). In contrast, AAOD is enhanced by 5-30% at high-latitudes because BC concentrations are enhanced by 40-200% over the regions by resolving less CCN active particles (lifetime effect). The simulations also suggest a model which resolves more than 3 BC categories (including BC-free particles) is desirable to calculate the optical and lifetime effects accurately. The complexity of aerosol representation is shown to be especially important for simulations of BC and CCN concentrations and AAOD.

  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. 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.)

  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. Secondary inorganic aerosol simulations for Europe with special attention to nitrate

    Directory of Open Access Journals (Sweden)

    M. Schaap

    2004-01-01

    Full Text Available Nitrate is an important component of (secondary inorganic fine aerosols in Europe. We present a model simulation for the year 1995 in which we account for the formation of secondary inorganic aerosols including ammonium sulphate and ammonium nitrate, a semi volatile component. For this purpose, the chemistry-transport model LOTOS was extended with a thermodynamic equilibrium module and additional relevant processes to account for secondary aerosol formation and deposition. During winter, fall and especially spring high nitrate levels are projected over north western, central and eastern Europe. During winter nitrate concentrations are highest in Italy, in accordance with observed data. In winter nitric acid, the precursor for aerosol nitrate is formed through heterogeneous reactions on the surface of aerosols. Modelled and observed sulphate concentrations show little seasonal variation. Compared to sulphate levels, appreciable ammonium nitrate concentrations in summer are limited to those areas with high ammonia emissions, e.g. the Netherlands, since high ammonia concentrations are necessary to stabilise this aerosol component at high temperatures. As a consequence of the strong seasonal variation in nitrate levels the AOD depth of nitrate over Europe is especially significant compared to that of sulphate in winter and spring when equal AOD values are calculated over large parts of Europe. Averaged over all stations the model reproduces the measured concentrations for NO3, SO4, NH4, TNO3 (HNO3+NO3, TNH4 (NH3+NH4 and SO2 within 20%. The daily variation is captured well, albeit that the model does not always represent the amplitude of single events. The model underestimates wet deposition which was attributed to the crude representation of cloud processes. Comparison of retrieved and computed aerosol optical depth (AOD showed that the model underestimates AOD significantly, which was expected due to the lack of carbonaceous aerosols, sea salt and

  13. Probing Cellular Dynamics with Mesoscopic Simulations

    DEFF Research Database (Denmark)

    Shillcock, Julian C.

    2010-01-01

    . 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...

  14. Regional scale effects of the aerosol cloud interaction simulated with an online coupled comprehensive chemistry model

    Directory of Open Access Journals (Sweden)

    M. Bangert

    2011-05-01

    Full Text Available We have extended the coupled mesoscale atmosphere and chemistry model COSMO-ART to account for the transformation of aerosol particles into cloud condensation nuclei and to quantify their interaction with warm cloud microphysics on the regional scale. The new model system aims to fill the gap between cloud resolving models and global scale models. It represents the very complex microscale aerosol and cloud physics as detailed as possible, whereas the continental domain size and efficient codes will allow for both studying weather and regional climate. The model system is applied in a first extended case study for Europe for a cloudy five day period in August 2005.

    The model results show that the mean cloud droplet number concentration of clouds is correlated with the structure of the terrain, and we present a terrain slope parameter TS to classify this dependency. We propose to use this relationship to parameterize the probability density function, PDF, of subgrid-scale cloud updraft velocity in the activation parameterizations of climate models.

    The simulations show that the presence of cloud condensation nuclei (CCN and clouds are closely related spatially. We find high aerosol and CCN number concentrations in the vicinity of clouds at high altitudes. The nucleation of secondary particles is enhanced above the clouds. This is caused by an efficient formation of gaseous aerosol precursors above the cloud due to more available radiation, transport of gases in clean air above the cloud, and humid conditions. Therefore the treatment of complex photochemistry is crucial in atmospheric models to simulate the distribution of CCN.

    The mean cloud droplet number concentration and droplet diameter showed a close link to the change in the aerosol. To quantify the net impact of an aerosol change on the precipitation we calculated the precipitation susceptibility β for the whole model domain over a period of two days with

  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. 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.

  18. 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.

  19. 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

  20. Range data in vehicle dynamic simulation

    OpenAIRE

    Nybacka, Mikael; Fredriksson, Håkan; Hyyppä, Kalevi

    2009-01-01

    This paper presents a way to merge range data into the vehicle dynamic simulation software CarSim 7.1. The range data consists of measurements describing the surface of a road, and thus, creates a close to real life 3D simulation environment. This reduces the discrepancy between the real life tests and simulation of vehicle suspension systems, dampers, springs, etc. It is important for the vehicle industry to represent a real life environment in the simulation software in order to increase th...

  1. 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.

  2. The effect of residence time on the dynamics of a condensating aerosol in a Hiemenz-type stagnation flow

    Science.gov (United States)

    Alshaarawi, Amjad; Zhou, Kun; Scribano, Gianfranco; Attili, Antonio; Bisetti, Fabrizio; Clean Combustion Research Center Team

    2013-11-01

    The effect of residence time on the formation and growth of a condensating aerosol is simulated in a Hiemenz-type stagnation flow setup, for which a unique and well-defined time scale characterizes the velocity field. In this configuration, a hot stream saturated with dibutyle phthalate (DBP) vapor mixes with a cold dry stream. A mixing layer forms at the stagnation plane triggering supersaturation and droplets are generated by homogeneous nucleation. Aerosol dynamics are simulated using the Quadrature Method of Moments (QMOM). Two regimes related to the flow residence time are observed, i.e., a nucleation regime and a condensation regime. The nucleation regime, at short residence times, is characterized by the consumption of DBP vapor into droplets having a negligible effect on the vapor phase. In this regime, both the number density and volume fraction of droplets increase with residence time. In the condensation regime, at long residence times, vapor condensation consumes the vapor phase considerably. For longer residence times, more vapor is consumed, resulting in lower number densities due to the lower nucleation rates, whereas the volume fraction saturates.

  3. Perspective: chemical dynamics simulations of non-statistical reaction dynamics.

    Science.gov (United States)

    Ma, Xinyou; Hase, William L

    2017-04-28

    Non-statistical chemical dynamics are exemplified by disagreements with the transition state (TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic reaction coordinate (IRC) is often used for the former two theories, and non-statistical dynamics arising from non-IRC dynamics are often important. In this perspective, non-statistical dynamics are discussed for chemical reactions, with results primarily obtained from chemical dynamics simulations and to a lesser extent from experiment. The non-statistical dynamical properties discussed are: post-TS dynamics, including potential energy surface bifurcations, product energy partitioning in unimolecular dissociation and avoiding exit-channel potential energy minima; non-RRKM unimolecular decomposition; non-IRC dynamics; direct mechanisms for bimolecular reactions with pre- and/or post-reaction potential energy minima; non-TS theory barrier recrossings; and roaming dynamics.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'. © 2017 The Author(s).

  4. Simulation of improved daytime capabilities to retrieve aerosol extinction coefficient using Rotational Raman lidars

    Science.gov (United States)

    Madonna, Fabio; Amodeo, Aldo

    2015-04-01

    So far, most of the multi-wavelength Raman lidar observations of aerosols are performed at night, because Raman signals are weak compared to daylight background. Different techniques have been developed to improve Raman lidar daytime capabilities in the past years. Indeed, the retrieval of aerosol extinction during daytime is feasible through the detection of backscattered radiation due to the pure Rotational Raman Spectrum (PRRS) of molecular nitrogen or oxygen, much brighter than the vibration-rotation spectrum. The existing techniques for the measure of PRRS are based on small-bandwidth emitter and receiver systems and on a small receiver field of view to suppress the daylight background. They have been successfully tested and implemented in a few systems which are already in operational use within EARLINET (European Aerosol research Lidar NETwork). In this work, several different configurations used as receiver for a lidar system detecting the PRRS in daytime conditions are compared by means of numerical simulations. The configurations are mainly differentiated by the design of the spectral selection unit implemented in the receiver of each lidar system, based on a narrow-bandwidth filters, broad-band filters, grating spectrometers, and hybrid solutions. The research of configurations able to be more easily implemented on a large number of lidar systems within ACTRIS are explored. To show the performances of the investigated lidar configurations, a blind test has been carried out to get the simulated performances in the retrieval of the aerosol extinction profile during night-time and daytime starting from a known scenario. The atmospheric scenario used as the reference profile is represented by one of the night-time measurements with MUSA (MUlti-wavelength system for Aerosol) lidar at CNR-IMAA Atmospheric Observatory - CIAO (15.72E, 40.60N , 760 m a.s.l., Potenza, Italy). Though all the configuration considered in the blind test proved to be solid to

  5. 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)

  6. 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

  7. 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)

  8. Transport of aerosols into the UTLS and their impact on the Asian monsoon region as seen in a global model simulation

    Directory of Open Access Journals (Sweden)

    S. Fadnavis

    2013-09-01

    Full Text Available An eight-member ensemble of ECHAM5-HAMMOZ simulations for a boreal summer season is analysed to study the transport of aerosols in the upper troposphere and lower stratosphere (UTLS during the Asian summer monsoon (ASM. The simulations show persistent maxima in black carbon, organic carbon, sulfate, and mineral dust aerosols within the anticyclone in the UTLS throughout the ASM (period from July to September, when convective activity over the Indian subcontinent is highest, indicating that boundary layer aerosol pollution is the source of this UTLS aerosol layer. The simulations identify deep convection and the associated heat-driven circulation over the southern flanks of the Himalayas as the dominant transport pathway of aerosols and water vapour into the tropical tropopause layer (TTL. Comparison of model simulations with and without aerosols indicates that anthropogenic aerosols are central to the formation of this transport pathway. Aerosols act to increase cloud ice, water vapour, and temperature in the model UTLS. Evidence of ASM transport of aerosols into the stratosphere is also found, in agreement with aerosol extinction measurements from the Halogen Occultation Experiment (HALOE and Stratospheric Aerosol and Gas Experiment (SAGE II. As suggested by the observations, aerosols are transported into the Southern Hemisphere around the tropical tropopause by large-scale mixing processes. Aerosol-induced circulation changes also include a weakening of the main branch of the Hadley circulation and a reduction of monsoon precipitation over India.

  9. 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. It is fo......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...... to a tunny generator through a shaft....

  10. 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

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. Simulations of organic aerosol concentrations during springtime in the Guanzhong Basin, China

    Science.gov (United States)

    Feng, Tian; Li, Guohui; Cao, Junji; Bei, Naifang; Shen, Zhenxing; Zhou, Weijian; Liu, Suixin; Zhang, Ting; Wang, Yichen; Huang, Ru-jin; Tie, Xuexi; Molina, Luisa T.

    2016-08-01

    The organic aerosol (OA) concentration is simulated in the Guanzhong Basin, China from 23 to 25 April 2013 utilizing the WRF-CHEM model. Two approaches are used to predict OA concentrations: (1) a traditional secondary organic aerosol (SOA) module; (2) a non-traditional SOA module including the volatility basis-set modeling method in which primary organic aerosol (POA) is assumed to be semivolatile and photochemically reactive. Generally, the spatial patterns and temporal variations of the calculated hourly near-surface ozone and fine particle matters agree well with the observations in Xi'an and surrounding areas. The model also yields reasonable distributions of daily PM2.5 and elemental carbon (EC) compared to the filter measurements at 29 sites in the basin. Filter-measured organic carbon (OC) and EC are used to evaluate OA, POA, and SOA using the OC / EC ratio approach. Compared with the traditional SOA module, the non-traditional module significantly improves SOA simulations and explains about 88 % of the observed SOA concentration. Oxidation and partitioning of POA treated as semivolatile constitute the most important pathway for the SOA formation, contributing more than 75 % of the SOA concentrations in the basin. Residential emissions are the dominant anthropogenic OA source, constituting about 50 % of OA concentrations in urban and rural areas and 30 % in the background area. The OA contribution from transportation emissions decreases from 25 % in urban areas to 20 % in the background area, and the industry emission OA contribution is less than 6 %.

  17. 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.

  18. Backscatter laser depolarization studies of simulated stratospheric aerosols: Crystallized sulfuric acid droplets

    Science.gov (United States)

    Sassen, Kenneth; Zhao, Hongjie; Yu, Bing-Kun

    1988-01-01

    The optical depolarizing properties of simulated stratospheric aerosols were studied in laboratory laser (0.633 micrometer) backscattering experiments for application to polarization lidar observations. Clouds composed of sulfuric acid solution droplets, some treated with ammonia gas, were observed during evaporation. The results indicate that the formation of minute ammonium sulfate particles from the evaporation of acid droplets produces linear depolarization ratios of beta equivalent to 0.02, but beta equivalent to 0.10 to 0.15 are generated from aged acid cloud aerosols and acid droplet crystallization effects following the introduction of ammonia gas into the chamber. It is concluded that partially crystallized sulfuric acid droplets are a likely candidate for explaining the lidar beta equivalent to 0.10 values that have been observed in the lower stratosphere in the absence of the relatively strong backscattering from homogeneous sulfuric acid droplet (beta equivalent to 0) or ice crystal (beta equivalent to 0.5) clouds.

  19. Backscatter laser depolarization studies of simulated stratospheric aerosols - Crystallized sulfuric acid droplets

    Science.gov (United States)

    Sassen, Kenneth; Zhao, Hongjie; Yu, Bing-Kun

    1989-01-01

    The optical depolarizing properties of simulated stratospheric aerosols were studied in laboratory laser (0.633 micrometer) backscattering experiments for application to polarization lidar observations. Clouds composed of sulfuric acid solution droplets, some treated with ammonia gas, were observed during evaporation. The results indicate that the formation of minute ammonium sulfate particles from the evaporation of acid droplets produces linear depolarization ratios of beta equivalent to 0.02, but beta equivalent to 0.10 to 0.15 are generated from aged acid cloud aerosols and acid droplet crystalization effects following the introduction of ammonia gas into the chamber. It is concluded that partially crystallized sulfuric acid droplets are a likely candidate for explaining the lidar beta equivalent to 0.10 values that have been observed in the lower stratosphere in the absence of the relatively strong backscattering from homogeneous sulfuric acid droplet (beta equivalent to 0) or ice crystal (beta equivalent to 0.5) clouds.

  20. Simulation of nitrate, sulfate, and ammonium aerosols over the United States

    Directory of Open Access Journals (Sweden)

    J. M. Walker

    2012-11-01

    Full Text Available Atmospheric concentrations of inorganic gases and aerosols (nitrate, sulfate, and ammonium are simulated for 2009 over the United States using the chemical transport model GEOS-Chem. Predicted aerosol concentrations are compared with surface-level measurement data from the Interagency Monitoring of Protected Visual Environments (IMPROVE, the Clean Air Status and Trends Network (CASTNET, and the California Air Resources Board (CARB. Sulfate predictions nationwide are in reasonably good agreement with observations, while nitrate and ammonium are over-predicted in the East and Midwest, but under-predicted in California, where observed concentrations are the highest in the country. Over-prediction of nitrate in the East and Midwest is consistent with results of recent studies, which suggest that nighttime nitric acid formation by heterogeneous hydrolysis of N2O5 is over-predicted based on current values of the N2O5 uptake coefficient, γ, onto aerosols. After reducing the value of γ by a factor of 10, predicted nitrate levels in the US Midwest and East still remain higher than those measured, and over-prediction of nitrate in this region remains unexplained. Comparison of model predictions with satellite measurements of ammonia from the Tropospheric Emissions Spectrometer (TES indicates that ammonia emissions in GEOS-Chem are underestimated in California and that the nationwide seasonality applied to ammonia emissions in GEOS-Chem does not represent California very well, particularly underestimating winter emissions. An ammonia sensitivity study indicates that GEOS-Chem simulation of nitrate is ammonia-limited in southern California and much of the state, suggesting that an underestimate of ammonia emissions is likely the main cause for the under-prediction of nitrate aerosol in many areas of California. An approximate doubling of ammonia emissions is needed to reproduce observed nitrate concentrations in

  1. 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.

  2. 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...

  3. 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.

  4. 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

  5. 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 ...

  6. Sensitivity Analysis of Fire Dynamics Simulation

    DEFF Research Database (Denmark)

    Brohus, Henrik; Nielsen, Peter V.; Petersen, Arnkell J.

    2007-01-01

    equations require solution of the issues of combustion and gas radiation to mention a few. This paper performs a sensitivity analysis of a fire dynamics simulation on a benchmark case where measurement results are available for comparison. The analysis is performed using the method of Elementary Effects...

  7. 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...

  8. Simulation of Gas-Surface Dynamical Interactions

    Science.gov (United States)

    2007-07-01

    surface. The substrate with lattice constant a is represented in a simple ball and spring picture. on the particular problem. Time-independent...παvwell , (26) Simulation of Gas-Surface Dynamical Interactions 4 - 10 RTO-EN-AVT-142 g E ad v mvc ∆ v’well vc cM Figure 4

  9. Molecular dynamics simulation on the interaction mechanism ...

    Indian Academy of Sciences (India)

    Investigation on the microscopic interaction between polymer inhibitors and calcium phosphate contributes to the understanding of their scale inhibition mechanism. The results obtained may provide a theoretical guidance to developing new scale inhibitors. In this study, molecular dynamics simulations have been ...

  10. SUPPORTING INFORMATION Classical dynamics simulations of ...

    Indian Academy of Sciences (India)

    Classical dynamics simulations of interstellar glycine formation via CH2=NH + CO + H2O reaction. YOGESHWARAN KRISHNAN, ALLEN VINCENT, and MANIKANDAN. PARANJOTHY∗. Department of Chemistry, Indian Institute of Technology Jodhpur, Jodhpur, Rajasthan,. India. E-mail: pmanikandan@iitj.ac.in.

  11. 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)

  12. Gas phase and aerosol model simulations in the greater Athens area

    Science.gov (United States)

    Bossioli, E.; Tombrou, M.; Dandou, A.

    2003-04-01

    This study analyzes air quality data provided by numerical simulations for the Greater Athens Area (GAA) using the latest release of the emission inventory (industry, traffic, off road activities, airport, railway, harbor). The three-dimensional photochemical Urban Airshed Model (UAM-V) was coupled with the meteorological Mesoscale Model (MM5). All the simulated days favored high concentration levels of air pollutants. The concentrations of the air pollutants produced by the simulations were compared with routine measurements from the operating stations of the existing air pollution monitor network in Athens. The comparison revealed good agreement for the stations sited in the center of Athens while the observed discrepancies in a few suburban stations could be explained by the fact that few sectors (e.g. biogenic) are not included in the Athens emission inventory. Moreover, the importance of the VOCs reactivity on photochemical modeling, especially on ozone productivity, was investigated after constructing various speciation profiles of the VOCs emissions in agreement with the different land uses (urban, semi-urban). These profiles were derived from a large number of VOC species (about 200) contained in detailed emission inventories. Furthermore, the role of biogenic emissions was examined by incorporating the rural environments. Finally, a modeling contribution to the aerosols’ concentration levels in the Greater Athens Area is attempted using the three dimensional Regional Modeling System for Aerosols and Deposition (REMSAD). The aerosol distribution/deposition and toxic chemistry is examined, making use of the emissions of particulate matter included in the emission inventory such as PM, NH3 and toxics (Hg, Pb, Zn, As, Cu). Further simulations are performed by considering changes in the PM speciation. Finally, the correlation between the gaseous pollutants and the aerosol species is performed in order to provide important conclusions in areas or time

  13. 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.

  14. Accelerated molecular dynamics simulations of protein folding.

    Science.gov (United States)

    Miao, Yinglong; Feixas, Ferran; Eun, Changsun; McCammon, J Andrew

    2015-07-30

    Folding of four fast-folding proteins, including chignolin, Trp-cage, villin headpiece and WW domain, was simulated via accelerated molecular dynamics (aMD). In comparison with hundred-of-microsecond timescale conventional molecular dynamics (cMD) simulations performed on the Anton supercomputer, aMD captured complete folding of the four proteins in significantly shorter simulation time. The folded protein conformations were found within 0.2-2.1 Å of the native NMR or X-ray crystal structures. Free energy profiles calculated through improved reweighting of the aMD simulations using cumulant expansion to the second-order are in good agreement with those obtained from cMD simulations. This allows us to identify distinct conformational states (e.g., unfolded and intermediate) other than the native structure and the protein folding energy barriers. Detailed analysis of protein secondary structures and local key residue interactions provided important insights into the protein folding pathways. Furthermore, the selections of force fields and aMD simulation parameters are discussed in detail. Our work shows usefulness and accuracy of aMD in studying protein folding, providing basic references in using aMD in future protein-folding studies. © 2015 Wiley Periodicals, Inc.

  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. 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.

  17. 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

  18. How much complexity is needed in global model organic aerosol simulations?

    Science.gov (United States)

    Tsigaridis, K.; Daskalakis, N.; Kanakidou, M.

    2014-12-01

    The skill in simulating the global atmospheric distribution and fate of organic aerosols (OA) of thirty-one global chemistry/transport and general circulation models of various complexities will be presented. Significant differences between models are identified in the magnitude of primary emissions, secondary OA (SOA) formation, the number of OA species used, the complexity of OA parameterizations (gas-particle partitioning, chemical aging, multiphase chemistry, aerosol microphysics), and the OA physical, chemical and optical properties. The diversity of the global OA simulation results has increased since earlier AeroCom experiments, mainly due to the increasing complexity of the SOA parameterization in models, and the implementation of new, highly uncertain, OA sources. Diversity of over an order of magnitude exists in the modeled vertical distribution of OA concentrations pointing to uncertainties in the parameterization of the semi-volatile character of OA and its temperature dependence, as well as OA long-range transport. Fine aerosol organic carbon (OC) and OA observations from continuous monitoring networks and individual field campaigns have been used for model evaluation. Τhe combined model/measurements analysis suggests the existence of increased OA levels during summer due to biogenic SOA formation over large areas of the USA that can be of the same order of magnitude as the POA, even at urban locations, and contribute to the observed urban seasonal pattern. The global models are able to simulate the high secondary character of OA observed in the atmosphere as a result of SOA formation and of POA aging, although, the amount of OA present in the atmosphere remains largely underestimated. The models skill with increasing model complexity with regard to OC or OA mass concentration will be presented and thoroughly discussed. This work is part of AeroCom phase II.

  19. Role of Clouds, Aerosols, and Aerosol-Cloud Interaction in 20th Century Simulations with GISS ModelE2

    Science.gov (United States)

    Nazarenko, Larissa; Rind, David; Bauer, Susanne; Del Genio, Anthony

    2015-01-01

    The key uncertainties in the climate sensitivity to the increasing greenhouse gases lie in the behavior and impact of short-lived species, such as tropospheric aerosols and ozone, and secondly, in the response and impact of the ocean circulation.

  20. 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.

  1. 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

  2. Role of sea surface temperature responses in simulation of the climatic effect of mineral dust aerosol

    Directory of Open Access Journals (Sweden)

    X. Yue

    2011-06-01

    Full Text Available Mineral dust aerosol can be transported over the nearby oceans and influence the energy balance at the sea surface. The role of dust-induced sea surface temperature (SST responses in simulations of the climatic effect of dust is examined by using a general circulation model with online simulation of mineral dust and a coupled mixed-layer ocean model. Both the longwave and shortwave radiative effects of mineral dust aerosol are considered in climate simulations. The SST responses are found to be very influential on simulated dust-induced climate change, especially when climate simulations consider the two-way dust-climate coupling to account for the feedbacks. With prescribed SSTs and dust concentrations, we obtain an increase of 0.02 K in the global and annual mean surface air temperature (SAT in response to dust radiative effects. In contrast, when SSTs are allowed to respond to radiative forcing of dust in the presence of the dust cycle-climate interactions, we obtain a global and annual mean cooling of 0.09 K in SAT by dust. The extra cooling simulated with the SST responses can be attributed to the following two factors: (1 The negative net (shortwave plus longwave radiative forcing of dust at the surface reduces SST, which decreases latent heat fluxes and upward transport of water vapor, resulting in less warming in the atmosphere; (2 The positive feedback between SST responses and dust cycle. The dust-induced reductions in SST lead to reductions in precipitation (or wet deposition of dust and hence increase the global burden of small dust particles. These small particles have strong scattering effects, which enhance the dust cooling at the surface and further reduce SSTs.

  3. 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.

  4. 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

  5. Molecular dynamics simulations and novel drug discovery.

    Science.gov (United States)

    Liu, Xuewei; Shi, Danfeng; Zhou, Shuangyan; Liu, Hongli; Liu, Huanxiang; Yao, Xiaojun

    2018-01-01

    Molecular dynamics (MD) simulations can provide not only plentiful dynamical structural information on biomacromolecules but also a wealth of energetic information about protein and ligand interactions. Such information is very important to understanding the structure-function relationship of the target and the essence of protein-ligand interactions and to guiding the drug discovery and design process. Thus, MD simulations have been applied widely and successfully in each step of modern drug discovery. Areas covered: In this review, the authors review the applications of MD simulations in novel drug discovery, including the pathogenic mechanisms of amyloidosis diseases, virtual screening and the interaction mechanisms between drugs and targets. Expert opinion: MD simulations have been used widely in investigating the pathogenic mechanisms of diseases caused by protein misfolding, in virtual screening, and in investigating drug resistance mechanisms caused by mutations of the target. These issues are very difficult to solve by experimental methods alone. Thus, in the future, MD simulations will have wider application with the further improvement of computational capacity and the development of better sampling methods and more accurate force fields together with more efficient analysis methods.

  6. Simulation of Boiling Water Reactor dynamics

    International Nuclear Information System (INIS)

    Rasmusson, U.

    1983-04-01

    This master thesis describes a mathematical model of a boiling water reactor and address the dynamic behaviour of the neutron kinetics, boilding dynamics and pressur stability. The simulation have been done using the SIMNON-program. The meaning were that the result from this work possibly would be adjust to supervision methods suitable for application in computer systems. This master thesis in automatic control has been done at the Department of Automatic Control, Lund Institute of Technology. The initiative to the work came from Sydkraft AB. (author)

  7. 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

  8. Dynamic Multicore Processing for Pandemic Influenza Simulation.

    Science.gov (United States)

    Eriksson, Henrik; Timpka, Toomas; Spreco, Armin; Dahlström, Örjan; Strömgren, Magnus; Holm, Einar

    2016-01-01

    Pandemic simulation is a useful tool for analyzing outbreaks and exploring the impact of variations in disease, population, and intervention models. Unfortunately, this type of simulation can be quite time-consuming especially for large models and significant outbreaks, which makes it difficult to run the simulations interactively and to use simulation for decision support during ongoing outbreaks. Improved run-time performance enables new applications of pandemic simulations, and can potentially allow decision makers to explore different scenarios and intervention effects. Parallelization of infection-probability calculations and multicore architectures can take advantage of modern processors to achieve significant run-time performance improvements. However, because of the varying computational load during each simulation run, which originates from the changing number of infectious persons during the outbreak, it is not useful to us the same multicore setup during the simulation run. The best performance can be achieved by dynamically changing the use of the available processor cores to balance the overhead of multithreading with the performance gains of parallelization.

  9. A DYNAMIC SIMULATION OF REVERSE OSMOSIS SYSTEMS

    OpenAIRE

    Armijo C., J.; Departamento Académico de Operaciones Unitarias, Facultad de Q. e Ing. Química, Universidad Nacional Mayor de San Marcos Lima, Perú; Condorhuamán C., C.; Departamento Académico de Operaciones Unitarias, Facultad de Q. e Ing. Química Universidad Nacional Mayor de San Marcos Lima, Perú

    2014-01-01

    This paper develops a mathematical model to simulate dynamically a reverse osmosis system. The model is formed from materials balances macroscopic unsteady state combined with the model membrane transport: diffusion-solution. In this first part, we solve the system of differential equations assuming a completely mixed flow pattern in the reverse osmosis module (module polarization = 1). The system of equations is solved simultaneously by the Runge-Kutta-Fehlberg method. The results indicate t...

  10. SPH simulation of liquid metal target dynamics

    CERN Document Server

    Massidda, L; Massidda, Luca

    2010-01-01

    An implementation of the smoothed particle hydrodynamics (SPH) method to study the dynamics of liquid metal targets under the effect of high power proton beams is presented The accuracy of the method is verified through the comparison of numerical simulations with experimental results on liquid mercury performed in ISOLDE/CERN The results are in good agreement and allow to have a better insight on the physics of the phenomenon (C) 2010 Elsevier B V All rights reserved

  11. Regional Warming from Aerosol Removal over the United States: Results from a Transient 2010-2050 Climate Simulation

    Science.gov (United States)

    Mickley, L. J.; Leibensperger, E. M.; Jacob, D. J.; Rind, D.

    2012-01-01

    We use a general circulation model (NASA Goddard Institute for Space Studies GCM 3) to investigate the regional climate response to removal of aerosols over the United States. We perform a pair of transient 2010e2050 climate simulations following a scenario of increasing greenhouse gas concentrations, with and without aerosols over the United States and with present-day aerosols elsewhere. We find that removing U.S. aerosol significantly enhances the warming from greenhouse gases in a spatial pattern that strongly correlates with that of the aerosol. Warming is nearly negligible outside the United States, but annual mean surface temperatures increase by 0.4e0.6 K in the eastern United States. Temperatures during summer heat waves in the Northeast rise by as much as 1e2 K due to aerosol removal, driven in part by positive feedbacks involving soil moisture and low cloud cover. Reducing U.S. aerosol sources to achieve air quality objectives could thus have significant unintended regional warming consequences.

  12. Simulations of organic aerosol concentrations during springtime in the Guanzhong Basin, China

    Directory of Open Access Journals (Sweden)

    T. Feng

    2016-08-01

    Full Text Available The organic aerosol (OA concentration is simulated in the Guanzhong Basin, China from 23 to 25 April 2013 utilizing the WRF-CHEM model. Two approaches are used to predict OA concentrations: (1 a traditional secondary organic aerosol (SOA module; (2 a non-traditional SOA module including the volatility basis-set modeling method in which primary organic aerosol (POA is assumed to be semivolatile and photochemically reactive. Generally, the spatial patterns and temporal variations of the calculated hourly near-surface ozone and fine particle matters agree well with the observations in Xi'an and surrounding areas. The model also yields reasonable distributions of daily PM2.5 and elemental carbon (EC compared to the filter measurements at 29 sites in the basin. Filter-measured organic carbon (OC and EC are used to evaluate OA, POA, and SOA using the OC ∕ EC ratio approach. Compared with the traditional SOA module, the non-traditional module significantly improves SOA simulations and explains about 88 % of the observed SOA concentration. Oxidation and partitioning of POA treated as semivolatile constitute the most important pathway for the SOA formation, contributing more than 75 % of the SOA concentrations in the basin. Residential emissions are the dominant anthropogenic OA source, constituting about 50 % of OA concentrations in urban and rural areas and 30 % in the background area. The OA contribution from transportation emissions decreases from 25 % in urban areas to 20 % in the background area, and the industry emission OA contribution is less than 6 %.

  13. Validation of the train energy and dynamics simulator (TEDS).

    Science.gov (United States)

    2015-01-01

    FRA has developed Train Energy and Dynamics Simulator (TEDS) based upon a longitudinal train dynamics and operations : simulation model which allows users to conduct safety and risk evaluations, incident investigations, studies of train operations, :...

  14. 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.

  15. 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.

  16. Effect of aerosol subgrid variability on aerosol optical depth and cloud condensation nuclei: implications for global aerosol modelling

    Directory of Open Access Journals (Sweden)

    N. Weigum

    2016-11-01

    Full Text Available A fundamental limitation of grid-based models is their inability to resolve variability on scales smaller than a grid box. Past research has shown that significant aerosol variability exists on scales smaller than these grid boxes, which can lead to discrepancies in simulated aerosol climate effects between high- and low-resolution models. This study investigates the impact of neglecting subgrid variability in present-day global microphysical aerosol models on aerosol optical depth (AOD and cloud condensation nuclei (CCN. We introduce a novel technique to isolate the effect of aerosol variability from other sources of model variability by varying the resolution of aerosol and trace gas fields while maintaining a constant resolution in the rest of the model. We compare WRF-Chem (Weather and Research Forecast model runs in which aerosol and gases are simulated at 80 km and again at 10 km resolutions; in both simulations the other model components, such as meteorology and dynamics, are kept at the 10 km baseline resolution. We find that AOD is underestimated by 13 % and CCN is overestimated by 27 % when aerosol and gases are simulated at 80 km resolution compared to 10 km. The processes most affected by neglecting aerosol subgrid variability are gas-phase chemistry and aerosol uptake of water through aerosol–gas equilibrium reactions. The inherent non-linearities in these processes result in large changes in aerosol properties when aerosol and gaseous species are artificially mixed over large spatial scales. These changes in aerosol and gas concentrations are exaggerated by convective transport, which transports these altered concentrations to altitudes where their effect is more pronounced. These results demonstrate that aerosol variability can have a large impact on simulating aerosol climate effects, even when meteorology and dynamics are held constant. Future aerosol model development should focus on accounting for the effect of

  17. Design of Gas-phase Synthesis of Core-Shell Particles by Computational Fluid - Aerosol Dynamics.

    Science.gov (United States)

    Buesser, B; Pratsinis, S E

    2011-11-01

    Core-shell particles preserve the bulk properties (e.g. magnetic, optical) of the core while its surface is modified by a shell material. Continuous aerosol coating of core TiO 2 nanoparticles with nanothin silicon dioxide shells by jet injection of hexamethyldisiloxane precursor vapor downstream of titania particle formation is elucidated by combining computational fluid and aerosol dynamics. The effect of inlet coating vapor concentration and mixing intensity on product shell thickness distribution is presented. Rapid mixing of the core aerosol with the shell precursor vapor facilitates efficient synthesis of hermetically coated core-shell nanoparticles. The predicted extent of hermetic coating shells is compared to the measured photocatalytic oxidation of isopropanol by such particles as hermetic SiO 2 shells prevent the photocatalytic activity of titania. Finally the performance of a simpler, plug-flow coating model is assessed by comparisons to the present detailed CFD model in terms of coating efficiency and silica average shell thickness and texture.

  18. Modelling non-equilibrium secondary organic aerosol formation and evaporation with the aerosol dynamics, gas- and particle-phase chemistry kinetic multilayer model ADCHAM

    Science.gov (United States)

    Roldin, P.; Eriksson, A. C.; Nordin, E. Z.; Hermansson, E.; Mogensen, D.; Rusanen, A.; Boy, M.; Swietlicki, E.; Svenningsson, B.; Zelenyuk, A.; Pagels, J.

    2014-08-01

    We have developed the novel Aerosol Dynamics, gas- and particle-phase chemistry model for laboratory CHAMber studies (ADCHAM). The model combines the detailed gas-phase Master Chemical Mechanism version 3.2 (MCMv3.2), an aerosol dynamics and particle-phase chemistry module (which considers acid-catalysed oligomerization, heterogeneous oxidation reactions in the particle phase and non-ideal interactions between organic compounds, water and inorganic ions) and a kinetic multilayer module for diffusion-limited transport of compounds between the gas phase, particle surface and particle bulk phase. In this article we describe and use ADCHAM to study (1) the evaporation of liquid dioctyl phthalate (DOP) particles, (2) the slow and almost particle-size-independent evaporation of α-pinene ozonolysis secondary organic aerosol (SOA) particles, (3) the mass-transfer-limited uptake of ammonia (NH3) and formation of organic salts between ammonium (NH4+) and carboxylic acids (RCOOH), and (4) the influence of chamber wall effects on the observed SOA formation in smog chambers. ADCHAM is able to capture the observed α-pinene SOA mass increase in the presence of NH3(g). Organic salts of ammonium and carboxylic acids predominantly form during the early stage of SOA formation. In the smog chamber experiments, these salts contribute substantially to the initial growth of the homogeneously nucleated particles. The model simulations of evaporating α-pinene SOA particles support the recent experimental findings that these particles have a semi-solid tar-like amorphous-phase state. ADCHAM is able to reproduce the main features of the observed slow evaporation rates if the concentration of low-volatility and viscous oligomerized SOA material at the particle surface increases upon evaporation. The evaporation rate is mainly governed by the reversible decomposition of oligomers back to monomers. Finally, we demonstrate that the mass-transfer-limited uptake of condensable organic compounds

  19. Dynamic simulation of regulatory networks using SQUAD

    Directory of Open Access Journals (Sweden)

    Xenarios Ioannis

    2007-11-01

    Full Text Available Abstract Background The ambition of most molecular biologists is the understanding of the intricate network of molecular interactions that control biological systems. As scientists uncover the components and the connectivity of these networks, it becomes possible to study their dynamical behavior as a whole and discover what is the specific role of each of their components. Since the behavior of a network is by no means intuitive, it becomes necessary to use computational models to understand its behavior and to be able to make predictions about it. Unfortunately, most current computational models describe small networks due to the scarcity of kinetic data available. To overcome this problem, we previously published a methodology to convert a signaling network into a dynamical system, even in the total absence of kinetic information. In this paper we present a software implementation of such methodology. Results We developed SQUAD, a software for the dynamic simulation of signaling networks using the standardized qualitative dynamical systems approach. SQUAD converts the network into a discrete dynamical system, and it uses a binary decision diagram algorithm to identify all the steady states of the system. Then, the software creates a continuous dynamical system and localizes its steady states which are located near the steady states of the discrete system. The software permits to make simulations on the continuous system, allowing for the modification of several parameters. Importantly, SQUAD includes a framework for perturbing networks in a manner similar to what is performed in experimental laboratory protocols, for example by activating receptors or knocking out molecular components. Using this software we have been able to successfully reproduce the behavior of the regulatory network implicated in T-helper cell differentiation. Conclusion The simulation of regulatory networks aims at predicting the behavior of a whole system when subject

  20. 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.

  1. 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

  2. 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)

  3. 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.

  4. Dynamical simulation of dipolar Janus colloids: dynamical properties.

    Science.gov (United States)

    Hagy, Matthew C; Hernandez, Rigoberto

    2013-05-14

    The dynamical properties of dipolar Janus particles are studied through simulation using our previously-developed detailed pointwise (PW) model and an isotropically coarse-grained (CG) model [M. C. Hagy and R. Hernandez, J. Chem. Phys. 137, 044505 (2012)]. The CG model is found to have accelerated dynamics relative to the PW model over a range of conditions for which both models have near identical static equilibrium properties. Physically, this suggests dipolar Janus particles have slower transport properties (such as diffusion) in comparison to isotropically attractive particles. Time rescaling and damping with Langevin friction are explored to map the dynamics of the CG model to that of the PW model. Both methods map the diffusion constant successfully and improve the velocity autocorrelation function and the mean squared displacement of the CG model. Neither method improves the distribution of reversible bond durations f(tb) observed in the CG model, which is found to lack the longer duration reversible bonds observed in the PW model. We attribute these differences in f(tb) to changes in the energetics of multiple rearrangement mechanisms. This suggests a need for new methods that map the coarse-grained dynamics of such systems to the true time scale.

  5. Molecular dynamics simulations of weak detonations.

    Science.gov (United States)

    Am-Shallem, Morag; Zeiri, Yehuda; Zybin, Sergey V; Kosloff, Ronnie

    2011-12-01

    Detonation of a three-dimensional reactive nonisotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave. The terminal shock velocity is independent of the initiation conditions. Further analysis shows supersonic propagation decoupled from the dynamics of the decomposed material left behind the shock front. The dependence of the shock velocity on crystal nonlinear compressibility resembles solitary behavior. These properties categorize the phenomena as a weak detonation. The dependence of the detonation wave on microscopic potential parameters was investigated. An increase in detonation velocity with the reaction exothermicity reaching a saturation value is observed. In all other respects the model crystal exhibits typical properties of a molecular crystal.

  6. 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 ...

  7. 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...

  8. Molecular Dynamics Simulations for Predicting Surface Wetting

    Directory of Open Access Journals (Sweden)

    Jing Chen

    2014-06-01

    Full Text Available The investigation of wetting of a solid surface by a liquid provides important insights; the contact angle of a liquid droplet on a surface provides a quantitative measurement of this interaction and the degree of attraction or repulsion of that liquid type by the solid surface. Molecular dynamics (MD simulations are a useful way to examine the behavior of liquids on solid surfaces on a nanometer scale. Thus, we surveyed the state of this field, beginning with the fundamentals of wetting calculations to an examination of the different MD methodologies used. We highlighted some of the advantages and disadvantages of the simulations, and look to the future of computer modeling to understand wetting and other liquid-solid interaction phenomena.

  9. Dynamic simulation of flywheel-type fuses

    Directory of Open Access Journals (Sweden)

    Editorial Office

    1996-07-01

    Full Text Available Rounds of ammunition are normally armed with a fuse. In this study, a fuse is developed which uses a flywheel-type mechanism controlled by time or distance. Due to its simplicity of operation and construction, the concept is expected to have high reliabil­ity. The dynamic response of all the components of this flywheel-type fuse is mathematically modelled. Simulation software was developed which connects the mathematical models of the various components. With the definition of boundary values, the response of the projectile, flywheel and other components can be determined continuously for firing and in-flight conditions.

  10. 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

  11. Osmosis : a molecular dynamics computer simulation study

    Science.gov (United States)

    Lion, Thomas

    Osmosis is a phenomenon of critical importance in a variety of processes ranging from the transport of ions across cell membranes and the regulation of blood salt levels by the kidneys to the desalination of water and the production of clean energy using potential osmotic power plants. However, despite its importance and over one hundred years of study, there is an ongoing confusion concerning the nature of the microscopic dynamics of the solvent particles in their transfer across the membrane. In this thesis the microscopic dynamical processes underlying osmotic pressure and concentration gradients are investigated using molecular dynamics (MD) simulations. I first present a new derivation for the local pressure that can be used for determining osmotic pressure gradients. Using this result, the steady-state osmotic pressure is studied in a minimal model for an osmotic system and the steady-state density gradients are explained using a simple mechanistic hopping model for the solvent particles. The simulation setup is then modified, allowing us to explore the timescales involved in the relaxation dynamics of the system in the period preceding the steady state. Further consideration is also given to the relative roles of diffusive and non-diffusive solvent transport in this period. Finally, in a novel modification to the classic osmosis experiment, the solute particles are driven out-of-equilibrium by the input of energy. The effect of this modification on the osmotic pressure and the osmotic ow is studied and we find that active solute particles can cause reverse osmosis to occur. The possibility of defining a new "osmotic effective temperature" is also considered and compared to the results of diffusive and kinetic temperatures..

  12. Simulation of black carbon aerosol distribution over India: A sensitivity study to different convective schemes

    Science.gov (United States)

    Ghosh, Sudipta; Dey, Sagnik; Das, Sushant; Venkataraman, Chandra; Patil, Nitin U.

    2017-04-01

    Black carbon (BC) aerosols absorb solar radiation, thereby causing a warming at the top-of-the-atmosphere (TOA) in contrast to most of the other aerosol species that scatter radiation causing a cooling at TOA. BC is considered to be an important contributor of global warming, second only to CO2 with a net radiative forcing of 1.1 w/m2. They have important regional climate effects, because of their spatially non-uniform heating and cooling. So it is very important to understand the spatio-temporal distribution of BC over India. In this study, we have used a regional climate model RegCM4.5 to simulate BC distribution over India with a focus on the BC estimation. The importance of incorporation of regional emission inventory has been shown and the sensitivity of BC distribution to various convective schemes in the model has been explored. The model output has been validated with in-situ observations. It is quite evident that regional inventory is capturing larger columnar burden of BC and OC than the global inventory. The difference in BC burden is clear at many places with the largest difference (in the order from 2 x 10-11 kg m-2 sec-1 in global inventory to 4 x 10-11 kg m-2 sec-1 in regional inventory) being observed over the Indo-Gangetic Basin. This difference is mainly attributed to the local sources like kerosene lamp burning, residential cooking on solid biomass fuel and agricultural residue burning etc., that are not considered in the global inventory. The difference is also noticeable for OC. Thus BC burden has increased with incorporation of regional emission inventory in the model, suggesting the importance of regional inventory in improved simulation and estimation of aerosols in this region. BC distribution is also sensitive to choice of scheme with Emanuel scheme capturing a comparatively smaller BC burden during the monsoon than Tiedtke scheme. Further long-term simulation with customized model is required to examine impact of BC. Keywords: Black

  13. Climate Model Simulations of Tropical and Polar Stratospheric Aerosol Injection: Cooling but Drought

    Science.gov (United States)

    Robock, A.; Oman, L.; Stenchikov, G.

    2007-12-01

    In response to the global warming problem, there has been a recent renewed call for geoengineering "solutions" involving injecting particles into the stratosphere or blocking sunlight with satellites between the Sun and Earth. Here we describe different proposed geoengineering designs, and then show climate model calculations with the coupled atmosphere-ocean NASA GISS ModelE GCM that evaluate both their efficacy and their possible adverse consequences. We conduct experiments by simulating global warming with and without continuous emissions of sulfate aerosol precursors both into the tropical lower stratosphere and into the high latitude Northern Hemisphere lower stratosphere. We find that while stratospheric aerosols can cool the planet on a global average basis with tropical emissions or cool the Northern Hemisphere with high latitude emissions, there are also large regional climate changes in temperature and precipitation, with large areas of drought. At the current level of understanding, there are too many potential problems with geoengineering, and it would be much cheaper and easier to solve the global warming problem by reducing greenhouse gas emissions. These problems include cost, continued ocean acidification, obtaining global agreement on the optimum climate, regional climate changes, ozone depletion, reduction of solar energy for power generation, and unexpected consequences.

  14. 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.

  15. A three-dimensional sectional representation of aerosol mixing state for simulating optical properties and cloud condensation nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Ching, Ping Pui; Zaveri, Rahul A.; Easter, Richard C.; Riemer, Nicole; Fast, Jerome D.

    2016-05-27

    Light absorption by black carbon (BC) particles emitted from fossil fuel combustion depends on the how thickly they are coated with non-refractory species such as ammonium, sulfate, nitrate, organics, and water. The cloud condensation nuclei (CCN) activation property of a particle depends on its dry size and the hygroscopicities of all the individual species mixed together. It is therefore necessary to represent both size and mixing state of aerosols to reliably predict their climate-relevant properties in atmospheric models. Here we describe and evaluate a novel sectional framework in the Model for Simulating Aerosol Interactions and Chemistry, referred to as MOSAIC-mix, that represents the mixing state by resolving aerosol dry size (Ddry), BC dry mass fraction (wBC), and hygroscopicity (κ). Using ten idealized urban plume scenarios in which different types of aerosols evolve over 24 hours under a range of atmospherically relevant environmental conditions, we examine errors in CCN concentrations and optical properties with respect to a more explicit aerosol mixing state representation. We find that only a small number of wBC and κ bins are needed to achieve significant reductions in the errors, and propose a configuration consisting of 24 Ddry bins, 2 wBC bins, and 2 κ bins that gives 24-hour average errors of about 5% or less in CCN concentrations and optical properties, 3-4 times lower than those from size-only-resolved simulations. These results show that MOSAIC-mix is suitable for use in regional and global models to examine the effects of evolving aerosol mixing states on aerosol-radiation-cloud feedbacks.

  16. 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.

  17. Dynamics simulations for engineering macromolecular interactions

    Science.gov (United States)

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

    2013-06-01

    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

  18. Chain Drive Simulation Using Spatial Multibody Dynamics

    Directory of Open Access Journals (Sweden)

    Mohamed A. Omar

    2014-04-01

    Full Text Available This paper presents an efficient approach for modeling chain derives using multibody dynamics formulation based on the spatial algebra. The recursive nonlinear dynamic equations of motion are formulated using spatial Cartesian coordinates and joint variables to form an augmented set of differential-algebraic equations. The spatial algebra is used to express the kinematic and dynamic equations leading to consistent and compact set of equations. The connectivity graph is used to derive the system connectivity matrix based on the system topological relations. The connectivity matrix is used to eliminate the Cartesian quantities and to project the forces and inertia into the joint subspace. This approach will result in a minimum set of equation and can avoid iteratively solving the system of differential and algebraic equations to satisfy the constraint equations. In order to accurately capture the full dynamics of the chain links, each link in the chain is modeled as rigid body with full 6 degrees of freedom. To avoid singularities in closed loop configurations, the chain drive is considered a kinematically decoupled subsystem and the interaction between the links and other system components is modeled using force elements. The out-of-plane misalignment between the sprockets can be easily modeled using a compliant force element to model the joints between each two adjacent links. The nonlinear three dimensional contact forces between the chain links and the sprockets are modeled using elastic spring-damper element and accounts for the sliding friction. The proposed approach can be used to model complex drive chain, bicycle chain as well as conveyance systems. Results show that realistic behavior of the chain as well as out-of-plane vibration can be easily captured using the presented approach. The proposed approach for chain drive subsystem could be easily appended to any other multibody simulation system.

  19. On sequential dynamical systems and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Barrett, C.L.; Mortveit, H.S.; Reidys, C.M.

    1999-06-01

    The generic structure of computer simulations motivates a new class of discrete dynamical systems that captures this structure in a mathematically precise way. This class of systems consists of (1) a loopfree graph {Upsilon} with vertex set {l_brace}1,2,{hor_ellipsis},n{r_brace} where each vertex has a binary state, (2) a vertex labeled set of functions (F{sub i,{Upsilon}}:F{sub 2}{sup n} {r_arrow} F{sub 2}{sup n}){sub i} and (3) a permutation {pi} {element_of} S{sub n}. The function F{sub i,{Upsilon}} updates the state of vertex i as a function of the states of vertex i and its {Upsilon}-neighbors and leaves the states of all other vertices fixed. The permutation {pi} represents the update ordering, i.e., the order in which the functions F{sub i,{Upsilon}} are applied. By composing the functions F{sub i,{Upsilon}} in the order given by {pi} one obtains the dynamical system (equation given in paper) which the authors refer to as a sequential dynamical system, or SDS for short. The authors will present bounds for the number of functionally different systems and for the number of nonisomorphic digraphs {Gamma}[F{sub {Upsilon}},{pi}] that can be obtained by varying the update order and applications of these to specific graphs and graph classes. This will be done using both combinatorial/algebraic techniques and probabilistic techniques. Finally the authors give results on dynamical system properties for some special systems.

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

    Science.gov (United States)

    Jones-López, Edward C.; White, Laura F.; Kirenga, Bruce; Mumbowa, Francis; Ssebidandi, Martin; Moine, Stephanie; Mbabazi, Olive; Mboowa, Gerald; Ayakaka, Irene; Kim, Soyeon; Thornton, Christina S.; Okwera, Alphonse; Joloba, Moses; Fennelly, Kevin P.

    2015-01-01

    Rationale 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. Methods 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. Measurements and Results 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). Conclusions 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. PMID:26394149

  1. Simulation of hurricane response to suppression of warm rain by sub-micron aerosols

    Directory of Open Access Journals (Sweden)

    D. Rosenfeld

    2007-07-01

    Full Text Available The feasibility of hurricane modification was investigated for hurricane Katrina using the Weather Research and Forecasting Model (WRF. The possible impact of seeding of clouds with submicron cloud condensation nuclei (CCN on hurricane structure and intensity as measured by nearly halving of the area covered by hurricane force winds was simulated by "turning–off" warm rain formation in the clouds at Katrina's periphery (where wind speeds were less than 22 m s−1. This simplification of the simulation of aerosol effects is aimed at evaluating the largest possible response. This resulted in the weakening of the hurricane surface winds compared to the "non-seeded" simulated storm during the first 24 h within the entire tropical cyclone (TC area compared to a control simulation without warm rain suppression. Later, the seeding-induced evaporative cooling at the TC periphery led to a shrinking of the eye and hence to some increase in the wind within the small central area of the TC. Yet, the overall strength of the hurricane, as defined by the area covered by hurricane force winds, decreased in response to the suppressed warm rain at the periphery, as measured by a 25% reduction in the radius of hurricane force winds. In a simulation with warm rain suppression throughout the hurricane, the radius of the hurricane force winds was reduced by more than 42%, and although the diameter of the eye shrunk even further the maximum winds weakened. This shows that the main mechanism by which suppressing warm rain weakens the TC is the low level evaporative cooling of the un-precipitated cloud drops and the added cooling due to melting of precipitation that falls from above.

  2. Influence of boundary layer dynamics and isoprene chemistry on the organic aerosol budget in a tropical forest.

    NARCIS (Netherlands)

    Janssen, R.H.H.; Vilà-Guerau de Arellano, J.; Jimenez, J.L.; Ganzeveld, L.N.; Robinson, N.H.; Allan, J.D.; Coe, H.; Pugh, T.A.M.

    2013-01-01

    We study the organic aerosol (OA) budget in a tropical forest by analyzing a case that is representative for the OP3 campaign at Borneo. A model is designed that combines the essential dynamical and chemical processes that drive the diurnal evolution of reactants in the atmospheric boundary layer

  3. Simulating ultrafine particle formation in Europe using a regional CTM: contribution of primary emissions versus secondary formation to aerosol number concentrations

    Directory of Open Access Journals (Sweden)

    C. Fountoukis

    2012-09-01

    Full Text Available A three-dimensional regional chemical transport model (CTM with detailed aerosol microphysics, PMCAMx-UF, was applied to the European domain to simulate the contribution of direct emissions and secondary formation to total particle number concentrations during May 2008. PMCAMx-UF uses the Dynamic Model for Aerosol Nucleation and the Two-Moment Aerosol Sectional (TOMAS algorithm to track both aerosol number and mass concentration using a sectional approach. The model predicts nucleation events that occur over scales of hundreds up to thousands of kilometers especially over the Balkans and Southeast Europe. The model predictions were compared against measurements from 7 sites across Europe. The model reproduces more than 70% of the hourly concentrations of particles larger than 10 nm (N10 within a factor of 2. About half of these particles are predicted to originate from nucleation in the lower troposphere. Regional nucleation is predicted to increase the total particle number concentration by approximately a factor of 3. For particles larger than 100 nm the effect varies from an increase of 20% in the eastern Mediterranean to a decrease of 20% in southern Spain and Portugal resulting in a small average increase of around 1% over the whole domain. Nucleation has a significant effect in the predicted N50 levels (up to a factor of 2 increase mainly in areas where there are condensable vapors to grow the particles to larger sizes. A semi-empirical ternary sulfuric acid-ammonia-water parameterization performs better than the activation or the kinetic parameterizations in reproducing the observations. Reducing emissions of ammonia and sulfur dioxide affects certain parts of the number size distribution.

  4. 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.

  5. Fiber lubrication: A molecular dynamics simulation study

    Science.gov (United States)

    Liu, Hongyi

    Molecular and mesoscopic level description of friction and lubrication remains a challenge because of difficulties in the phenomenological understanding of to the behaviors of solid-liquid interfaces during sliding. Fortunately, there is the computational simulation approach opens an opportunity to predict and analyze interfacial phenomena, which were studied with molecular dynamics (MD) and mesoscopic dynamics (MesoDyn) simulations. Polypropylene (PP) and cellulose are two of most common polymers in textile fibers. Confined amorphous surface layers of PP and cellulose were built successfully with xenon crystals which were used to compact the polymers. The physical and surface properties of the PP and cellulose surface layers were investigated by MD simulations, including the density, cohesive energy, volumetric thermal expansion, and contact angle with water. The topology method was employed to predict the properties of poly(alkylene glycol) (PAG) diblock copolymers and Pluronic triblock copolymers used as lubricants on surfaces. Density, zero shear viscosity, shear module, cohesive energy and solubility parameter were predicted with each block copolymer. Molecular dynamics simulations were used to study the interaction energy per unit contact area of block copolymer melts with PP and cellulose surfaces. The interaction energy is defined as the ratio of interfacial interaction energy to the contact area. Both poly(proplene oxide) (PPO) and poly(ethylene oxide) (PEO) segments provided a lipophilic character to both PP and cellulose surfaces. The PPO/PEO ratio and the molecular weight were found to impact the interaction energy on both PP and cellulose surfaces. In aqueous solutions, the interaction energy is complicated due to the presence of water and the cross interactions between the multiple molecular components. The polymer-water-surface (PWS) calculation method was proposed to calculate such complex systems. In a contrast with a vacuum condition, the presence

  6. Studies of ice nuclei at the Leipzig Aerosol Cloud Interaction Simulator and their implications

    Science.gov (United States)

    Wex, Heike

    2013-04-01

    Ice containing clouds permanently cover 40% of the earth's surface. Ice formation processes have a large impact on the formation of precipitation, cloud radiative properties, cloud electrification and hence influence both, weather and climate. Our understanding of the physical and chemical processes underlying ice formation is limited. However what we know is that the two main pathways of atmospheric ice formation are homogeneous and heterogeneous ice nucleation. The latter involves aerosol particles that act as ice nuclei inducing cloud droplet freezing at temperatures significantly above the homogeneous freezing threshold temperature. Particles acting as IN are e.g. dust particles, but also biological particles like bacteria, pollen and fungal spores. Different heterogeneous freezing mechanisms do exit, with their relative importance for atmospheric clouds still being debated. However, there are strong indications that immersion freezing is the most important mechanism when considering mixed phase clouds. What we are still lacking is a) the fundamental process understanding on how aerosol particles induce ice nucleation and b) means to quantify ice nucleation in atmospheric models. Concerning a) there most likely is not only one answer, considering the variety of IN found in the atmosphere. With respect to b) different approaches based on either the stochastic or singular hypotheses have been suggested. However it is still being debated which would be a suitable way to parameterize laboratory data for use in atmospheric modeling. In this presentation, both topics will be addressed. Using the Leipzig Aerosol Cloud Interaction Simulator (LACIS) (Hartmann et al., 2011), we examined different types of dust particles with and without coating, and biological particles such as bacteria and pollen, with respect to their immersion freezing behaviour. We will summarize our findings concerning the properties controlling the ice nucleation behaviour of these particles and

  7. Source attribution of aerosol size distributions and model evaluation using Whistler Mountain measurements and GEOS-Chem-TOMAS simulations

    Science.gov (United States)

    D'Andrea, S. D.; Ng, J. Y.; Kodros, J. K.; Atwood, S. A.; Wheeler, M. J.; Macdonald, A. M.; Leaitch, W. R.; Pierce, J. R.

    2016-01-01

    Remote and free-tropospheric aerosols represent a large fraction of the climatic influence of aerosols; however, aerosol in these regions is less characterized than those polluted boundary layers. We evaluate aerosol size distributions predicted by the GEOS-Chem-TOMAS global chemical transport model with online aerosol microphysics using measurements from the peak of Whistler Mountain, British Columbia, Canada (2182 m a.s.l., hereafter referred to as Whistler Peak). We evaluate the model for predictions of aerosol number, size, and composition during periods of free-tropospheric (FT) and boundary-layer (BL) influence at "coarse" 4° × 5° and "nested" 0.5° × 0.667° resolutions by developing simple FT/BL filtering techniques. We find that using temperature as a proxy for upslope flow (BL influence) improved the model-measurement comparisons. The best threshold temperature was around 2 °C for the coarse simulations and around 6 °C for the nested simulations, with temperatures warmer than the threshold indicating boundary-layer air. Additionally, the site was increasingly likely to be in cloud when the measured relative humidity (RH) was above 90 %, so we do not compare the modeled and measured size distributions during these periods. With the inclusion of these temperature and RH filtering techniques, the model-measurement comparisons improved significantly. The slope of the regression for N80 (the total number of particles with particle diameter, Dp, > 80 nm) in the nested simulations increased from 0.09 to 0.65, R2 increased from 0.04 to 0.46, and log-mean bias improved from 0.95 to 0.07. We also perform simulations at the nested resolution without Asian anthropogenic emissions and without biomass-burning emissions to quantify the contribution of these sources to aerosols at Whistler Peak (through comparison with simulations with these emissions on). The long-range transport of Asian anthropogenic aerosol was found to be significant throughout all particle

  8. In silico FRET from simulated dye dynamics

    Science.gov (United States)

    Hoefling, Martin; Grubmüller, Helmut

    2013-03-01

    Single molecule fluorescence resonance energy transfer (smFRET) experiments probe molecular distances on the nanometer scale. In such experiments, distances are recorded from FRET transfer efficiencies via the Förster formula, E=1/(1+(). The energy transfer however also depends on the mutual orientation of the two dyes used as distance reporter. Since this information is typically inaccessible in FRET experiments, one has to rely on approximations, which reduce the accuracy of these distance measurements. A common approximation is an isotropic and uncorrelated dye orientation distribution. To assess the impact of such approximations, we present the algorithms and implementation of a computational toolkit for the simulation of smFRET on the basis of molecular dynamics (MD) trajectory ensembles. In this study, the dye orientation dynamics, which are used to determine dynamic FRET efficiencies, are extracted from MD simulations. In a subsequent step, photons and bursts are generated using a Monte Carlo algorithm. The application of the developed toolkit on a poly-proline system demonstrated good agreement between smFRET simulations and experimental results and therefore confirms our computational method. Furthermore, it enabled the identification of the structural basis of measured heterogeneity. The presented computational toolkit is written in Python, available as open-source, applicable to arbitrary systems and can easily be extended and adapted to further problems. Catalogue identifier: AENV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPLv3, the bundled SIMD friendly Mersenne twister implementation [1] is provided under the SFMT-License. No. of lines in distributed program, including test data, etc.: 317880 No. of bytes in distributed program, including test data, etc.: 54774217 Distribution format: tar.gz Programming language

  9. Transport Simulations of Carbon Monoxide and Aerosols from Boreal Wildfires during ARCTAS using WRF-Chem

    Science.gov (United States)

    Sessions, W.; Fuelberg, H. E.; Winker, D. M.; Chu, A. D.; Kahn, R. A.

    2009-12-01

    The Weather Research and Forecasting Model (WRF) was developed by the National Center for Atmospheric Research as the next generation of mesoscale meteorology model. The inclusion of a chemistry module (WRF-Chem) allows transport simulations of chemical and aerosol species such as those observed during NASA’s Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) during 2008. The ARCTAS summer deployment phase during June and July coincided with large boreal wildfires in Saskatchewan and Eastern Russia. We identified fires using the GOES Wildfire Automated Biomass Burning Algorithm (WF_ABBA) and thermal hotspot detections from MODIS sensors onboard the Aqua and Terra satellites. The fires on both continents produced plumes large enough to affect the atmospheric chemical composition of downwind population centers as well as the Arctic. Atmospheric steering currents vary greatly with altitude, making plume injection height one of the most important aspects of accurately modeling the transport of burning emissions. WRF-Chem integrates a one-dimensional plume model at grid cells containing fires to explicitly resolve the upper and lower limits of injection height. The early July fires provide multiple cases to satellite remotely sense the horizontal and vertical evolution of carbon monoxide (AIRS/MISR) and aerosols (CALIPSO) downwind of the fires. Lidar and in situ measurements from the NASA DC-8 and B-200 aircraft permit further validation of results from WRF-Chem. Using these various data sources, this paper will evaluate the ability of WRF-Chem to properly model the biomass injection heights and the downwind transport of fire plumes. Model-derived plume characteristics also will be compared with those observed by the satellites and in situ data. Finally, forecast sensitivities to varying WRF-Chem grid resolutions and plume rise mechanics will be presented.

  10. 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)

  11. Total aerosol effect

    OpenAIRE

    Lohmann, Ulrike; Rotstayn, Leon; Storelvmo, Trude; Jones, Andrew; Menon, Surabi; Quaas, Johannes; Ekman, Annica M. L.; Koch, Dorothy; Ruedy, Reto A.

    2015-01-01

    Uncertainties in aerosol radiative forcings, especially those associated with clouds, contribute to a large extent to uncertainties in the total anthropogenic forcing. The interaction of aerosols with clouds and radiation introduces feedbacks which can affect the rate of precipitation formation. In former assessments of aerosol radiative forcings, these effects have not been quantified. Also, with global aerosol-climate models simulating interactively aerosols and cloud microphysical prope...

  12. 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...

  13. 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...

  14. Studying Interactions by Molecular Dynamics Simulations at High Concentration

    Directory of Open Access Journals (Sweden)

    Federico Fogolari

    2012-01-01

    Full Text Available Molecular dynamics simulations have been used to study molecular encounters and recognition. In recent works, simulations using high concentration of interacting molecules have been performed. In this paper, we consider the practical problems for setting up the simulation and to analyse the results of the simulation. The simulation of beta 2-microglobulin association and the simulation of the binding of hydrogen peroxide by glutathione peroxidase are provided as examples.

  15. 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.

  16. Models for the optical simulations of fractal aggregated soot particles thinly coated with non-absorbing aerosols

    Science.gov (United States)

    Wu, Yu; Cheng, Tianhai; Zheng, Lijuan; Chen, Hao

    2016-10-01

    Light absorption enhancement of aged soot aerosols is highly sensitive to the morphologies and mixing states of soot aggregates and their non-absorbing coatings, such as organic materials. The quantification of these effects on the optical properties of thinly coated soot aerosols is simulated using an effective model with fixed volume fractions. Fractal aggregated soot was simulated using the diffusion limited aggregation (DLA) algorithm and discretized into soot dipoles. The dipoles of non-absorbing aerosols, whose number was fixed by the volume fraction, were further generated from the neighboring random edge dipoles. Their optical properties were calculated using the discrete dipole approximation (DDA) method and were compared with other commonly used models. The optical properties of thinly coated soot calculated using the fixed volume fraction model are close to (less than ~10% difference) the results of the fixed coating thickness model, except their asymmetry parameters (up to ~25% difference). In the optical simulations of thinly coated soot aerosols, this relative difference of asymmetry parameters and phase functions between these realistic models may be notable. The realizations of the fixed volume fraction model may introduce smaller variation of optical results than those of the fixed coating thickness model. Moreover, the core-shell monomers model and homogeneous aggregated spheres model with the Maxwell-Garnett (MG) theory may underestimate (up to ~20%) the cross sections of thinly coated soot aggregates. The single core-shell sphere model may largely overestimate (up to ~150%) the cross sections and single scattering albedo of thinly coated soot aggregates, and it underestimated (up to ~60%) their asymmetry parameters. It is suggested that the widely used single core-shell sphere approximation may not be suitable for the single scattering calculations of thinly coated soot aerosols.

  17. Molecular dynamics simulation of supercritical fluids

    Science.gov (United States)

    Branam, Richard D.

    Axisymmetric injectors appear in a multitude of applications ranging from rocket engines to biotechnology. While experimentation is limited to larger injectors, much interest has been shown in the micro- and nano-scales as well. Experimentation at these scales can be cost prohibitive if even possible. Often, the operating regime involves supercritical fluids or complex geometries. Molecular dynamics modeling provides a unique way to explore these flow regimes, calculate hard to measure flow parameters accurately, and determine the value of potential improvements before investing in costly experiments or manufacturing. This research effort modeled sub- and supercritical fluid flow in a cylindrical tube being injected into a quiescent chamber. The ability of four wall models to provide an accurate simulation was compared. The simplest model, the diffuse wall, proved useful in getting results quickly but the results for the higher density cases are questionable, especially with respect to velocity profiles and density distributions. The one zone model, three layers of an fcc solid tethered to the lattice sites with a spring, proved very useful for this research primarily because it did not need as many CPU hours to equilibrate. The two zone wall uses springs as a two body potential and has a second stationary zone to hold the wall in place. The most complicated, the three zone wall, employed a reactionary zone, a stochastic zone and a stationary zone using a Lennard-Jones two body potential. Jet simulations were conducted on argon and nitrogen for liquid tube diameters from 20 to 65 A at both sub and supercritical temperatures (Ar: 130 K and 160 K, N2: 120 K and 130 K). The simulations focused on pressures above the critical pressure (Ar: 6 MPa, N2: 4 MPa). The diffusive wall showed some variation from the analytical velocity profile in the tube while the atomistically modeled walls performed very well. The walls were all able to maintain system temperature to reach

  18. Tropospheric Aerosol Radiative Forcing Observational Experiment (TARFOX) MODIS Airborne Simulator (MAS) Level-1B Data Products

    Data.gov (United States)

    National Aeronautics and Space Administration — The objective of the Tropospheric Aerosol Radiative ForcingObservational Experiment (TARFOX) was to Determine the directradiative impact and (chemical, physical,...

  19. The Coupled Effect of Mid-Tropospheric Moisture and Aerosol Abundance on Deep Convective Cloud Dynamics and Microphysics

    Directory of Open Access Journals (Sweden)

    Alan M. Blyth

    2011-07-01

    Full Text Available The humidity of the mid troposphere has a significant effect on the development of deep convection. Dry layers (dry intrusions can inhibit deep convection through the effect of a thermal inversion resulting from radiation and due to the reduction in buoyancy resulting from entrainment. Recent observations have shown that the sensitivity of cloud top height to changes in mid-tropospheric humidity can be larger than straightforward “parcel dilution” would lead us to expect. Here, we investigate how aerosol effects on cloud development and microphysics are coupled to the effects of mid-tropospheric dry air. The two effects are coupled because the buoyancy loss through entrainment depends on droplet evaporation, so is controlled both by the environmental humidity and by droplet sizes, which are, in turn, controlled in part by the aerosol size distribution. Previous studies have not taken these microphysical effects into account. Cloud development and microphysics are examined using a 2-D non-hydrostatic cloud model with a detailed treatment of aerosol, drop, and ice-phase hydrometeor size spectra. A moderately deep mixed-phase convective cloud that developed over the High Plains of the United States is simulated. We find that a dry layer in the mid troposphere leads to a reduction in cloud updraft strength, droplet number, liquid water content and ice mass above the layer. The effect of the dry layer on these cloud properties is greatly enhanced under elevated aerosol conditions. In an environment with doubled aerosol number (but still realistic for continental conditions the dry layer has about a three-times larger effect on cloud drop number and 50% greater effect on ice mass compared to an environment with lower aerosol. In the case with high aerosol loading, the dry layer stops convective development for over 10 min, and the maximum cloud top height reached is lower. However, the effect of the dry layer on cloud vertical development is

  20. 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

  1. Emission of water clusters: molecular dynamic simulation

    International Nuclear Information System (INIS)

    Kutliev, U.O.; Kalandarov, K.S.

    2006-01-01

    Full text: Secondary ion mass spectrometry (SIMS) is a wonderful technique for providing mass spectrometric information of molecules on surfaces. Theoretical studies of the keV bombardment of organic films on metallic surfaces have contributed to our understanding of the mechanisms governing these processes. Many experiments of keV bombardment, however, are performed both thick and thin organic targets [1]. Molecular systems investigated experimentally by SIMS include adsorbed films on a metal substrate, molecular solids, polymers, or even biological cells. In this account, we focus on thin organic layers on metal substrates as they are used for analytical purposes, are intriguing from a fundamental viewpoint, and are computationally tractable [2]. There are we present molecular dynamics (MD) simulations aimed at obtaining such a microscopic picture and mass spectrum of sputtering particles. Because of the importance of H 2 O in many of the experiments, we have chosen it as our system. Water is also attractive as a system because of the extensive literature available on its physical properties. The interaction potentials available for MD simulations of H 2 O are sufficiently reliable such that a quantitative analysis of the simulation results can be directly related to the parameters of water. From the variety of substrate materials used in different experiments, we have chosen to perform our simulations using Au. This substance is chosen to match preliminary experiments with the selective killing of cells by inserted Au nanoparticles and because of the availability of good interaction potentials for gold. In the simulations, we bombarded by ions Ar the surface Au(III) covered by ice film. The interaction potential employed to describe the H 2 O-H 2 O interaction is the simple-point-charge (SPC) water potential developed by Berendsen et al. [3]. This potential has been used extensively to study the properties of H 2 O as a solid [4, 5]. It has been shown that the

  2. Gas Dynamics, Characterization, and Calibration of Fast Flow Flight Cascade Impactor Quartz Crystal Microbalances (QCM) for Aerosol Measurements

    Science.gov (United States)

    Grant, J.R.; Thorpe, A. N.; James, C.; Michael, A.; Ware, M.; Senftle, F.; Smith, S.

    1997-01-01

    During recent high altitude flights, we have tested the aerosol section of the fast flow flight cascade impactor quartz crystal microbalance (QCM) on loan to Howard University from NASA. The aerosol mass collected during these flights was disappointingly small. Increasing the flow through the QCM did not correct the problem. It was clear that the instrument was not being operated under proper conditions for aerosol collect ion primarily because the gas dynamics is not well understood. A laboratory study was therefore undertaken using two different fast flow QCM's in an attempt to establish the gas flow characteristics of the aerosol sections and its effect on particle collection, Some tests were made at low temperatures but most of the work reported here was carried out at room temperature. The QCM is a cascade type impactor originally designed by May (1945) and later modified by Anderson (1966) and Mercer et al (1970) for chemical gas analysis. The QCM has been used extensively for collecting and sizing stratospheric aerosol particles. In this paper all flow rates are given or corrected and referred to in terms of air at STP. All of the flow meters were kept at STP. Although there have been several calibration and evaluation studies of moderate flow cascade impactors of less than or equal to 1 L/rein., there is little experimental information on the gas flow characteristics for fast flow rates greater than 1 L/rein.

  3. 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.

  4. A DMA-train for precision measurement of sub-10 nm aerosol dynamics

    Science.gov (United States)

    Stolzenburg, Dominik; Steiner, Gerhard; Winkler, Paul M.

    2017-05-01

    Measurements of aerosol dynamics in the sub-10 nm size range are crucially important for quantifying the impact of new particle formation onto the global budget of cloud condensation nuclei. Here we present the development and characterization of a differential mobility analyzer train (DMA-train), operating six DMAs in parallel for high-time-resolution particle-size-distribution measurements below 10 nm. The DMAs are operated at six different but fixed voltages and hence sizes, together with six state-of-the-art condensation particle counters (CPCs). Two Airmodus A10 particle size magnifiers (PSM) are used for channels below 2.5 nm while sizes above 2.5 nm are detected by TSI 3776 butanol-based or TSI 3788 water-based CPCs. We report the transfer functions and characteristics of six identical Grimm S-DMAs as well as the calibration of a butanol-based TSI model 3776 CPC, a water-based TSI model 3788 CPC and an Airmodus A10 PSM. We find cutoff diameters similar to those reported in the literature. The performance of the DMA-train is tested with a rapidly changing aerosol of a tungsten oxide particle generator during warmup. Additionally we report a measurement of new particle formation taken during a nucleation event in the CLOUD chamber experiment at CERN. We find that the DMA-train is able to bridge the gap between currently well-established measurement techniques in the cluster-particle transition regime, providing high time resolution and accurate size information of neutral and charged particles even at atmospheric particle concentrations.

  5. Kinetic simulations of plasmoid chain dynamics

    Science.gov (United States)

    Markidis, S.; Henri, P.; Lapenta, G.; Divin, A.; Goldman, M.; Newman, D.; Laure, E.

    2013-08-01

    The dynamics of a plasmoid chain is studied with three dimensional Particle-in-Cell simulations. The evolution of the system with and without a uniform guide field, whose strength is 1/3 the asymptotic magnetic field, is investigated. The plasmoid chain forms by spontaneous magnetic reconnection: the tearing instability rapidly disrupts the initial current sheet generating several small-scale plasmoids that rapidly grow in size coalescing and kinking. The plasmoid kink is mainly driven by the coalescence process. It is found that the presence of guide field strongly influences the evolution of the plasmoid chain. Without a guide field, a main reconnection site dominates and smaller reconnection regions are included in larger ones, leading to an hierarchical structure of the plasmoid-dominated current sheet. On the contrary in presence of a guide field, plasmoids have approximately the same size and the hierarchical structure does not emerge, a strong core magnetic field develops in the center of the plasmoid in the direction of the existing guide field, and bump-on-tail instability, leading to the formation of electron holes, is detected in proximity of the plasmoids.

  6. 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.

  7. Simulated queues in dynamic situations | Ojarikre | Journal of the ...

    African Journals Online (AJOL)

    Discrete event simulation of dynamic situation of queuing systems has been carried out using the next-event simulated time procedure for the Monte Carlo and Area ... The dynamic nature of the periods will change the status of a number of random variables like the length of each queue, the time delay of each customer and ...

  8. 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

  9. 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.

  10. 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.

  11. Simulation of semi-explicit mechanisms of SOA formation from glyoxal in aerosol in a 3-D model

    Directory of Open Access Journals (Sweden)

    C. Knote

    2014-06-01

    Full Text Available New pathways to form secondary organic aerosol (SOA have been postulated recently. Glyoxal, the smallest dicarbonyl, is one of the proposed precursors. It has both anthropogenic and biogenic sources, and readily partitions into the aqueous phase of cloud droplets and deliquesced particles where it undergoes both reversible and irreversible chemistry. In this work we extend the regional scale chemistry transport model WRF-Chem to include detailed gas-phase chemistry of glyoxal formation as well as a state-of-the-science module describing its partitioning and reactions in the aerosol aqueous-phase. A comparison of several proposed mechanisms is performed to quantify the relative importance of different formation pathways and their regional variability. The CARES/CalNex campaigns over California in summer 2010 are used as case studies to evaluate the model against observations. A month-long simulation over the continental United States (US enables us to extend our results to the continental scale. In all simulations over California, the Los Angeles (LA basin was found to be the hot spot for SOA formation from glyoxal, which contributes between 1% and 15% of the model SOA depending on the mechanism used. Our results indicate that a mechanism based only on a reactive (surface limited uptake coefficient leads to higher SOA yields from glyoxal compared to a more detailed description that considers aerosol phase state and chemical composition. In the more detailed simulations, surface uptake is found to give the highest SOA mass yields compared to a volume process and reversible formation. We find that the yields of the latter are limited by the availability of glyoxal in aerosol water, which is in turn controlled by an increase in the Henry's law constant depending on salt concentrations ("salting-in". A time dependence in this increase prevents substantial partitioning of glyoxal into aerosol water at high salt concentrations. If this limitation is

  12. Assimilation of next generation geostationary aerosol optical depth retrievals to improve air quality simulations

    Science.gov (United States)

    Saide, Pablo E.; Kim, Jhoon; Song, Chul H.; Choi, Myungje; Cheng, Yafang; Carmichael, Gregory R.

    2014-12-01

    Planned geostationary satellites will provide aerosol optical depth (AOD) retrievals at high temporal and spatial resolution which will be incorporated into current assimilation systems that use low-Earth orbiting (e.g., Moderate Resolution Imaging Spectroradiometer (MODIS)) AOD. The impacts of such additions are explored in a real case scenario using AOD from the Geostationary Ocean Color Imager (GOCI) on board of the Communication, Ocean, and Meteorology Satellite, a geostationary satellite observing northeast Asia. The addition of GOCI AOD into the assimilation system generated positive impacts, which were found to be substantial in comparison to only assimilating MODIS AOD. We found that GOCI AOD can help significantly to improve surface air quality simulations in Korea for dust, biomass burning smoke, and anthropogenic pollution episodes when the model represents the extent of the pollution episodes and retrievals are not contaminated by clouds. We anticipate future geostationary missions to considerably contribute to air quality forecasting and provide better reanalyses for health assessments and climate studies.

  13. Accelerating molecular dynamics simulations by linear prediction of time series

    Science.gov (United States)

    Brutovsky, B.; Mülders, T.; Kneller, G. R.

    2003-04-01

    We present a molecular dynamics simulation scheme which allows to speed up molecular dynamics simulations by linear prediction of force time series. The explicit calculation of nonbonding forces is periodically replaced by linear prediction from past values. Applying our method to liquid oxygen consisting of flexible molecules we obtained real speedups between 5.4 and 6.5, compared to conventional molecular dynamics simulations. Here only the bond-stretching forces were calculated at each time step. We demonstrate that essential dynamical quantities, such as the mean-square displacement and the velocity autocorrelation function, are preserved.

  14. 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......: basic chemical engineering, operability and safety analysis and process control. User experiences from both teachers and students are presented. The benefits of dynamic simulation as an additional teaching tool are discussed and summarized. The experiences confirm that commercial dynamic simulators...

  15. Specification, analysis and simulation of the dynamics within an organisation

    NARCIS (Netherlands)

    Jonker, Catholijn; Treur, Jan; Wijngaards, Wouter

    2007-01-01

    In this paper a modelling approach to the dynamics within a multi-agent organisation is presented. A declarative, executable specification language for dynamics within an organisation is proposed as a basis for simulation. Moreover, to be able to specify and analyse dynamic properties within an

  16. Research on hyperspectral dynamic infrared scene simulation technology

    Science.gov (United States)

    Wang, Jun; Hu, Yu; Ding, Na; Sun, Kefeng; Sun, Dandan; Xie, Junhu; Wu, Wenli; Gao, Jiaobo

    2015-02-01

    The paper presents a hardware in loop dynamic IR scene simulation technology for IR hyperspectral imaging system. Along with fleetly development of new type EO detecting, remote sensing and hyperspectral imaging technique, not only static parameters' calibration of hyperspectral IR imaging system but also dynamic parameters' testing and evaluation are required, thus hyperspectral dynamic IR simulation and evaluation become more and more important. Hyperspectral dynamic IR scene projector utilizes hyperspectral space and time domain features controlling spectrum and time synchronously to realize hardware in loop simulation. Hyperspectral IR target and background simulating image can be gained by the accomplishment of 3D model and IR characteristic romancing, hyperspectral dynamic IR scene is produced by image converting device. The main parameters of a developed hyperspectral dynamic IR scene projector: wave band range is 3~5μm, 8~12μm Field of View (FOV) is 8°; spatial resolution is 1024×768 spectrum resolution is 1%~2%. IR source and simulating scene features should be consistent with spectrum characters of target, and different spectrum channel's images can be gotten from calibration. A hyperspectral imaging system splits light with dispersing type grating, pushbrooms and collects the output signal of dynamic IR scene projector. With hyperspectral scene spectrum modeling, IR features romancing, atmosphere transmission feature modeling and IR scene projecting, target and scene in outfield can be simulated ideally, simulation and evaluation of IR hyperspectral imaging system's dynamic features are accomplished in laboratory.

  17. 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.

  18. 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.

  19. Aerosol and monsoon climate interactions over Asia

    Science.gov (United States)

    Li, Zhanqing; Lau, W. K.-M.; Ramanathan, V.; Wu, G.; Ding, Y.; Manoj, M. G.; Liu, J.; Qian, Y.; Li, J.; Zhou, T.; Fan, J.; Rosenfeld, D.; Ming, Y.; Wang, Y.; Huang, J.; Wang, B.; Xu, X.; Lee, S.-S.; Cribb, M.; Zhang, F.; Yang, X.; Zhao, C.; Takemura, T.; Wang, K.; Xia, X.; Yin, Y.; Zhang, H.; Guo, J.; Zhai, P. M.; Sugimoto, N.; Babu, S. S.; Brasseur, G. P.

    2016-12-01

    The increasing severity of droughts/floods and worsening air quality from increasing aerosols in Asia monsoon regions are the two gravest threats facing over 60% of the world population living in Asian monsoon regions. These dual threats have fueled a large body of research in the last decade on the roles of aerosols in impacting Asian monsoon weather and climate. This paper provides a comprehensive review of studies on Asian aerosols, monsoons, and their interactions. The Asian monsoon region is a primary source of emissions of diverse species of aerosols from both anthropogenic and natural origins. The distributions of aerosol loading are strongly influenced by distinct weather and climatic regimes, which are, in turn, modulated by aerosol effects. On a continental scale, aerosols reduce surface insolation and weaken the land-ocean thermal contrast, thus inhibiting the development of monsoons. Locally, aerosol radiative effects alter the thermodynamic stability and convective potential of the lower atmosphere leading to reduced temperatures, increased atmospheric stability, and weakened wind and atmospheric circulations. The atmospheric thermodynamic state, which determines the formation of clouds, convection, and precipitation, may also be altered by aerosols serving as cloud condensation nuclei or ice nuclei. Absorbing aerosols such as black carbon and desert dust in Asian monsoon regions may also induce dynamical feedback processes, leading to a strengthening of the early monsoon and affecting the subsequent evolution of the monsoon. Many mechanisms have been put forth regarding how aerosols modulate the amplitude, frequency, intensity, and phase of different monsoon climate variables. A wide range of theoretical, observational, and modeling findings on the Asian monsoon, aerosols, and their interactions are synthesized. A new paradigm is proposed on investigating aerosol-monsoon interactions, in which natural aerosols such as desert dust, black carbon from

  20. 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

  1. A Simulation Program for Dynamic Infrared (IR) Spectra

    Science.gov (United States)

    Zoerb, Matthew C.; Harris, Charles B.

    2013-01-01

    A free program for the simulation of dynamic infrared (IR) spectra is presented. The program simulates the spectrum of two exchanging IR peaks based on simple input parameters. Larger systems can be simulated with minor modifications. The program is available as an executable program for PCs or can be run in MATLAB on any operating system. Source…

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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.

  7. Ensemble simulations with discrete classical dynamics

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2013-01-01

    {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......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...

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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

  13. 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

  14. 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

  15. 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)

  16. 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.

  17. 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

  18. 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

  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; 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

  20. Development of an aerosol-chemistry transport model coupled to non-hydrostatic icosahedral atmospheric model (NICAM) through applying a stretched grid system to regional simulations around Japan

    Science.gov (United States)

    Goto, D.; Nakajima, T.; Masaki, S.

    2014-12-01

    Air pollution has a great impact on both climate change and human health. One effective way to tackle with these issues is a use of atmospheric aerosol-chemistry models with high-resolution in a global scale. For this purpose, we have developed an aerosol-chemistry model based on a global cloud-resolving model (GCRM), Nonhydrostatic Icosahedral Atmospheric Model (NICAM; Tomita and Satoh, Fluid. Dyn. Res. 2004; Satoh et al., J. Comput. Phys. 2008, PEPS, 2014) under MEXT/RECCA/SALSA project. In the present study, we have simulated aerosols and tropospheric ozone over Japan by our aerosol-chemistry model "NICAM-Chem" with a stretched-grid system of approximately 10 km resolution, for saving the computer resources. The aerosol and chemistry modules are based on Spectral Radiation-Transport Model for Aerosol Species (SPRINTARS; Takemura et al., J. Geophys. Res., 2005) and Chemical AGCM for Study of Atmospheric Environment and Radiative Forcing (CHASER; Sudo et al., J. Geophys. Res., 2002). We found that our model can generally reproduce both aerosols and ozone, in terms of temporal variations (daily variations of aerosols and diurnal variations of ozone). Under MEXT/RECCA/SALSA project, we also have used these results obtained by NICAM-Chem for the assessment of their impact on human health.

  1. 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...

  2. The framework for simulation of dynamics of mechanical aggregates

    OpenAIRE

    Ivankov, Petr R.; Ivankov, Nikolay P.

    2007-01-01

    A framework for simulation of dynamics of mechanical aggregates has been developed. This framework enables us to build model of aggregate from models of its parts. Framework is a part of universal framework for science and engineering.

  3. Validation of Computational Fluid Dynamics Simulations for Realistic Flows (Preprint)

    National Research Council Canada - National Science Library

    Davoudzadeh, Farhad

    2007-01-01

    Strategies used to verify and validate computational fluid dynamics (CFD) calculations are described via case studies of realistic flow simulations, each representing a complex flow physics and complex geometry...

  4. Evolution of aerosol optical thickness over Europe during the August 2003 heat wave as seen from CHIMERE model simulations and POLDER data

    Directory of Open Access Journals (Sweden)

    A. Hodzic

    2006-01-01

    Full Text Available This study describes the atmospheric aerosol load encountered during the large-scale pollution episode that occurred in August 2003, by means of the aerosol optical thicknesses (AOTs measured at 865 nm by the Polarization and Directionality of the Earth's Reflectances (POLDER sensor and the simulation by the CHIMERE chemistry-transport model. During this period many processes (stagnation, photochemistry, forest fires led to unusually high particle concentrations and optical thicknesses. The observed/simulated AOT comparison helps understanding the ability of the model to reproduce most of the gross AOT features observed in satellite data, with a general agreement within a factor 2 and correlations in the 0.4–0.6 range. However some important aerosol features are missed when using regular anthropogenic sources. Additional simulations including emissions and high-altitude transport of smoke from wildfires that occurred in Portugal indicate that these processes could dominate the AOT signal in some areas. Our results also highlight the difficulties of comparing simulated and POLDER-derived AOTs due to large uncertainties in both cases. Observed AOT values are significantly lower than the simulated ones (30–50%. Their comparison with the ground-based Sun photometer Aerosol Robotic Network (AERONET measurements suggests, for the European sites considered here, an underestimation of POLDER-derived aerosol levels with a factor between 1 and 2. AERONET AOTs compare better with simulations (no particular bias than POLDER AOTs.

  5. Spectral radiation balance of absorbing aerosols over clouds

    Science.gov (United States)

    Stammes, Piet; de Graaf, Martin; Deneke, Hartwig

    2017-04-01

    Absorption by aerosols, like smoke and desert dust, may lead to strong atmospheric warming, surface cooling, and cloud dynamical responses. Therefore, detection of absorbing aerosols and assessment of their radiative effects is important. However, absorbing aerosols are difficult to detect, especially in cloudy scenes. Here we use a satellite detection technique which can be used to determine the spectral absorption effects of smoke aerosols over clouds, using the fact that aerosols have a much stronger effect at UV and visible wavelengths than at longer wavelengths. We also analyse the shortwave radiative balance of absorbing aerosols over clouds. We have developed a technique of measuring aerosols from their absorption effect using multi-spectral satellite data (De Graaf et al., JGR, 2012). Using a wide spectral range, from the UV (300-400 nm) up to the shortwave (SW) IR (1000-1750 nm), it is possible to distinguish the absorption by aerosols from the scattering by clouds. No microphysical assumptions are needed for the aerosols, except that their absorption must vanish at long wavelengths. With this method, called the Differential Aerosol Absorption (DAA) technique, which was applied to SCIAMACHY satellite data, we measured the direct radiative effect of absorbing biomass burning aerosols over clouds in the South-East Atlantic. We measured instantaneous direct radiative effects by the aerosols of the order of 100 W/m2 at top-of-atmosphere. The spectral radiation balance at both top-of-atmosphere and surface is needed to estimate the amount of absorption inside the aerosol layer. We therefore perform a simulation study, using accurate spectral RT modelling, in which we compute the profile of absorption in the aerosol layer. We find that the atmospheric absorption characteristics cannot be measured only from satellite by using reflected light, also the transmission at the surface has to be measured. Therefore, field campaigns are needed in addition to satellite

  6. Simulated Transport and Mixing of Anthropogenic and Biogenic Aerosol and Their Entrainment into Clouds during the Goamazon Campaign

    Science.gov (United States)

    Fast, J. D.; Shrivastava, M. B.; Fan, J.; Berg, L. K.; Chand, D.; Fortner, E.; Mei, F.; Pekour, M. S.; Shilling, J. E.; Springston, S. R.; Tomlinson, J. M.; Wang, J.

    2014-12-01

    Several recent studies have suggested that anthropogenic emissions enhance the production of biogenic secondary organic aerosol (SOA). Because Manaus, Brazil is an isolated large city within the Amazon rainforest, measurements collected within and outside of the downwind urban plume during the 2014 Green Ocean Amazon (GoAmazon) campaign (supported by the U.S. Department of Energy's Atmospheric Radiation and Measurement program) will provide valuable information needed by regional and global models to evaluate parameterizations of SOA. The isolated urban plume should also provide distinct patterns of mixing with biogenic emissions and eliminate complications of multiple anthropogenic sources found in most other regions of the world. The objective of this study is to evaluate the performance of preliminary simulations of the transport, mixing, and chemical evolution of the Manaus urban plume from the chemistry version of the Weather Research and Forecasting model (WRF-Chem) using the available surface and aircraft measurements collected during the first intensive observation period (IOP) of GoAmazon. Simulations are performed using both a 10 km or 2 km grid spacing as well as a newly developed treatment that couples a sectional aerosol model and its parameterization of SOA using a volatility basis set approach with resolved clouds and a sub-grid scale cloud parameterization. Since the first IOP of GoAmazon was conducted during the wet season, shallow and deep convection were observed on most days and likely impacts the transport and vertical mixing of the Manaus plume. Therefore, we are using the available field campaign cloud measurements to evaluate the impact of sub-grid scale clouds on the horizontal and vertical distribution of aerosols. Satellite data is also used to assess the regional variability in simulated clouds and precipitation. Analyses of the simulations during the first IOP will be presented. Simulations with and without anthropogenic emissions will

  7. 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...

  8. Perspective: Computer simulations of long time dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Elber, Ron [Department of Chemistry, The Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712 (United States)

    2016-02-14

    Atomically detailed computer simulations of complex molecular events attracted the imagination of many researchers in the field as providing comprehensive information on chemical, biological, and physical processes. However, one of the greatest limitations of these simulations is of time scales. The physical time scales accessible to straightforward simulations are too short to address many interesting and important molecular events. In the last decade significant advances were made in different directions (theory, software, and hardware) that significantly expand the capabilities and accuracies of these techniques. This perspective describes and critically examines some of these advances.

  9. Heterogeneous Chemistry: Understanding Aerosol/Oxidant Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Joyce E. Penner

    2005-03-14

    Global radiative forcing of nitrate and ammonium aerosols has mostly been estimated from aerosol concentrations calculated at thermodynamic equilibrium or using approximate treatments for their uptake by aerosols. In this study, a more accurate hybrid dynamical approach (DYN) was used to simulate the uptake of nitrate and ammonium by aerosols and the interaction with tropospheric reactive nitrogen chemistry in a three-dimensional global aerosol and chemistry model, IMPACT, which also treats sulfate, sea salt and mineral dust aerosol. 43% of the global annual average nitrate aerosol burden, 0.16 TgN, and 92% of the global annual average ammonium aerosol burden, 0.29 TgN, exist in the fine mode (D<1.25 {micro}m) that scatters most efficiently. Results from an equilibrium calculation differ significantly from those of DYN since the fraction of fine-mode nitrate to total nitrate (gas plus aerosol) is 9.8%, compared to 13% in DYN. Our results suggest that the estimates of aerosol forcing from equilibrium concentrations will be underestimated. We also show that two common approaches used to treat nitrate and ammonium in aerosol in global models, including the first-order gas-to-particle approximation based on uptake coefficients (UPTAKE) and a hybrid method that combines the former with an equilibrium model (HYB), significantly overpredict the nitrate uptake by aerosols especially that by coarse particles, resulting in total nitrate aerosol burdens higher than that in DYN by +106% and +47%, respectively. Thus, nitrate aerosol in the coarse mode calculated by HYB is 0.18 Tg N, a factor of 2 more than that in DYN (0.086 Tg N). Excessive formation of the coarse-mode nitrate in HYB leads to near surface nitrate concentrations in the fine mode lower than that in DYN by up to 50% over continents. In addition, near-surface HNO{sub 3} and NO{sub x} concentrations are underpredicted by HYB by up to 90% and 5%, respectively. UPTAKE overpredicts the NO{sub x} burden by 56% and near

  10. 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

  11. QUANTUM SIMULATION OF REACTION DYNAMICS BY DENSITY-MATRIX EVOLUTION

    NARCIS (Netherlands)

    BERENDSEN, HJC; MAVRI, J

    1993-01-01

    A density matrix evolution(DME) method to simulate the dynamics of quantum systems embedded in a classical environment is presented. The method is applicable when the quantum dynamical degrees of freedom can be described in a Hilbert space of limited dimensionality. The method is applied to the case

  12. 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...

  13. 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.

  14. Determining Equilibrium Constants for Dimerization Reactions from Molecular Dynamics Simulations

    NARCIS (Netherlands)

    De Jong, Djurre H.; Schafer, Lars V.; De Vries, Alex H.; Marrink, Siewert J.; Berendsen, Herman J. C.; Grubmueller, Helmut

    2011-01-01

    With today's available computer power, free energy calculations from equilibrium molecular dynamics simulations "via counting" become feasible for an increasing number of reactions. An example is the dimerization reaction of transmembrane alpha-helices. If an extended simulation of the two helices

  15. Active site modeling in copper azurin molecular dynamics simulations

    NARCIS (Netherlands)

    Rizzuti, B; Swart, M; Sportelli, L; Guzzi, R

    Active site modeling in molecular dynamics simulations is investigated for the reduced state of copper azurin. Five simulation runs (5 ns each) were performed at room temperature to study the consequences of a mixed electrostatic/constrained modeling for the coordination between the metal and the

  16. 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...

  17. 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 ...

  18. 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

  19. Implementation of one-dimensional domain wall dynamics simulator

    Science.gov (United States)

    Kim, Hyungsuk; Heo, Seo Weon; You, Chun-Yeol

    2017-12-01

    We implemented a one-dimensional domain wall (DW) dynamics simulator based on the well-developed collective coordinate approach to demonstrate DW motion under a given magnetic field and/or current flow. The simulator adopted all known influences, including three-dimensional external magnetic fields, spin transfer torque with non-adiabatic contribution, spin Hall effect, Rashba effect, and Dzyaloshinskii-Moriya interaction. The simulator can calculate the position, velocity, internal magnetization angle, and tilting angle of the domain wall to the current direction or wire axis under given simulation conditions and material parameters. It will not only provide physical insights of domain wall dynamics to experimentalists, but also can be used to more easily simulate various physical circumstances before running time-consuming micromagnetic simulations or real experiments.

  20. 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.

  1. Aerosol properties and their direct radiative forcing: GEOS-Chem-APM simulations and comparisons

    Science.gov (United States)

    Ma, X.; Yu, F.; Luo, G.

    2011-12-01

    Aerosol direct radiative forcing (DRF) remains to have large uncertainty, which could be attributable to uncertainties in precursor gases and primary particles emissions, physical and chemical processes parameterizations, meteorological condition and surface properties, and aerosol properties (concentration, size, composition, mixing state), etc. Therefore, work to reduce such uncertainties is of particular interest. This study is based on GEOS-Chem APM model, a global chemical transport model with up-to-date emission inventories, detailed chemistry and size-resolved microphysics. GEOS-Chem is driven by assimilated meteorology which is presumably more reasonable compared to the model-produced meteorology. GEOS-Chem-APM is a global multi-type, multi-component, size-resolved microphysics model (Yu and Luo, Atmos. Chem. Phys., 9, 7691-7710, 2009), including state-of-the-art nucleation schemes and condensation of low volatile secondary organic compounds from successive oxidation aging. The prognostic aerosol species include second particle (SP, containing sulfate, ammonia, nitrate, SOA, and MSA), sea salt, mineral dust, black carbon (BC), and primary organic carbon. The model has been well validated in terms of various observational datasets. We extended the GEOS-Chem APM model by coupling a radiation transfer model, to investigate the radiative forcing of aerosols and uncertainties. The optical properties required for radiation are calculated using Mie theory in which shell/core configuration could be treated and compared with various measurements. We derived the total and anthropogenic aerosol radiative forcing, and examined the dependencies of the radiative forcing on different affecting factors. We found that aerosol absorption optical depth (AAOD) at 550 nm enhances by 35% (from 2.31e-3 to 3.12e-3) when hydrophobic BC coated by hygroscopic SP species (i.e., semi-external mixing), rather than external mixing, is considered. The corresponding all-sky TOA RF due to

  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. Movement Characteristics Analysis and Dynamic Simulation of Collaborative Measuring Robot

    Science.gov (United States)

    guoqing, MA; li, LIU; zhenglin, YU; guohua, CAO; yanbin, ZHENG

    2017-03-01

    Human-machine collaboration is becoming increasingly more necessary, and so collaborative robot applications are also in high demand. We selected a UR10 robot as our research subject for this study. First, we applied D-H coordinate transformation of the robot to establish a link system, and we then used inverse transformation to solve the robot’s inverse kinematics and find all the joints. Use Lagrange method to analysis UR robot dynamics; use ADAMS multibody dynamics simulation software to dynamic simulation; verifying the correctness of the derived kinetic models.

  4. 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

  5. Risk assessment of bioaccessible trace elements in smoke haze aerosols versus urban aerosols using simulated lung fluids

    Science.gov (United States)

    Huang, Xian; Betha, Raghu; Tan, Li Yun; Balasubramanian, Rajasekhar

    2016-01-01

    Smoke-haze episodes, caused by uncontrolled peat and forest fires, occur almost every year in the South-East Asian region with increased concentrations of PM2.5 (airborne particulate matter (PM) with diameter ≤ 2.5 μm). Particulate-bound trace elements (TrElems), especially carcinogenic and toxic elements, were measured during smoke haze as well as non-haze periods in 2014 as they are considered to be indicators of potential health effects. The bioaccessibilities of 13 TrElems were investigated using two types of simulated lung fluids (SLFs), Gamble's solution and artificial lysosomal fluid (ALF), instead of the commonly used leaching agent (water). The dissolution kinetics was also examined for these TrElems. Many TrElems showed higher solubility in SLFs, and were more soluble in ALF compared to the Gamble's solution. Cu, Mn and Cd were observed to be the most soluble trace elements in ALF, while in Gamble's solution the most soluble trace elements were Cu, Mn and Zn. The dissolution rates were highly variable among the elements. Health risk assessment was conducted based on the measured concentrations of TrElems and their corresponding toxicities for three possible scenarios involving interactions between carcinogenic and toxic TrElems and SLFs, using the United States Environmental Protection Agency (USEPA) human health risk assessment model. The cumulative cancer risks exceeded the acceptable level (1 in a million i.e. 1 × 10-6). However, the estimation of health quotient (HQ) indicated no significant chronic toxic health effects. The risk assessment results revealed that the assessment of bioaccessibility of particulate-bound TrElems using water as the leaching agent may underestimate the health risk.

  6. Modular simulation of reefer container dynamics

    DEFF Research Database (Denmark)

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

    2014-01-01

    The amount of food transported long distances in reefer containers is constantly increasing and so is the cost per mile because of rising fuel prices. One way to reduce the cost is to minimize the energy consumed by reefer containers through a better controller but in order to achieve this a fast...... and flexible simulation model is needed for controller development. The simulation model may also be used for developing fault diagnosis methods for the reefer container and thereby further lowering costs by reducing the amount of functioning spare parts that is replaced and by providing early warning...... that ensures numerical stability and that the error is bounded using a minimum of calculations. The reefer container model is simulated using both ode15s and the proposed method both in multi-rate and monolithic configurations. The results are analyzed and compared with respect to speed and accuracy....

  7. 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

  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. 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

  10. Simulation of nanofractal dynamics with MBN Explorer

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.

    2013-01-01

    occurring in patterns grown on a surface were studied using a multi-purpose computer code MBN Explorer introduced in the present paper. The package allows to model molecular systems of varied level of complexity, and in the present paper was used, in particular, to study dynamics of silver nanofractal...

  11. AeroSol Cloud Interactions in UK weather (ASCI)

    Science.gov (United States)

    Planche, C.; Marsham, J. H.; Parker, D. J.; Carslaw, K.; Mann, G.; Blyth, A. M.; Field, P.; Shipway, B.; Hill, A.; Salvi, M.; Wilkinson, J.

    2012-04-01

    The interaction of aerosols with clouds is known to significantly affect cloud dynamics and the patterns and intensity of precipitation. However, aerosol-cloud interactions are very poorly handled in low resolution climate models and the processes are not included at all in operational NWP models (beyond set land-sea contrasts). The ASCI project explores the interactions between the atmospheric aerosol particles, the cloud microphysics and the weather-system dynamics over UK. To investigate the aerosol influences on the microphysics and dynamics fields, the Met Office Unified Model with a new multi-moment bulk microphysics scheme is coupled with the GLOMAP-mode aerosol representation. The new multi-moment bulk microphysics scheme considers 5 phases (cloud water, rain, ice, snow and graupel) and the aerosol mass inside the liquid or ice phase hydrometeors. The cloud and ice phases are represented according to two moments (number and mass) whereas the rain, snow and graupel are represented with an additional moment (reflectivity). The GLOMAP-mode scheme simulates in a sized resolved manner the gas phase chemistry and the aerosol processes (primary emissions, nucleation scavenging, coagulation, condensation, dry deposition, sedimentation etc). The scheme can represent seven modes in carrying aerosol component masses and number concentrations. Nevertheless, to couple the new microphysics and the aerosol schemes, the number of the aerosol modes is simplified and there was a special attention to the cloud/rain evaporation and aerosol nucleation processes. The simulation results are compared to observations from the Convective Storm Initiation Project (CSIP) field campaign, which took place in southern England in 2005. The initial case-study selected is characterised by moderately intense convective showers forming throughout the day in a north-westerly airstream below an upper-level PV anomaly. The model fields are compared with radar observations and other data.

  12. 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.

  13. NVU dynamics. III. Simulating molecules at constant potential energy

    DEFF Research Database (Denmark)

    Ingebrigtsen, Trond; Dyre, J. C.

    2012-01-01

    This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers [T. S. Ingebrigtsen, S. Toxvaerd, O. J. Heilmann, T. B....... In this paper, the NVU algorithm for atomic systems is extended to be able to simulate the geodesic motion of molecules at constant potential energy. We derive an algorithm for simulating rigid bonds and test this algorithm on three different systems: an asymmetric dumbbell model, Lewis-Wahnström o......-terphenyl (OTP) and rigid SPC/E water. The rigid bonds introduce additional constraints beyond that of constant potential energy for atomic systems. The rigid-bond NVU algorithm conserves potential energy, bond lengths, and step length for indefinitely long runs. The quantities probed in simulations give results...

  14. 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.

  15. Aerosols and environmental pollution.

    Science.gov (United States)

    Colbeck, Ian; Lazaridis, Mihalis

    2010-02-01

    The number of publications on atmospheric aerosols has dramatically increased in recent years. This review, predominantly from a European perspective, summarizes the current state of knowledge of the role played by aerosols in environmental pollution and, in addition, highlights gaps in our current knowledge. Aerosol particles are ubiquitous in the Earth's atmosphere and are central to many environmental issues; ranging from the Earth's radiative budget to human health. Aerosol size distribution and chemical composition are crucial parameters that determine their dynamics in the atmosphere. Sources of aerosols are both anthropogenic and natural ranging from vehicular emissions to dust resuspension. Ambient concentrations of aerosols are elevated in urban areas with lower values at rural sites. A comprehensive understanding of aerosol ambient characteristics requires a combination of measurements and modeling tools. Legislation for ambient aerosols has been introduced at national and international levels aiming to protect human health and the environment.

  16. Dynamic system simulation of small satellite projects

    NARCIS (Netherlands)

    Raif, M.; Walter, U.; Bouwmeester, R.

    2009-01-01

    A prerequisite to accomplish a system simulation is to have a system model holding all necessary project information in a centralized repository that can be accessed and edited by all parties involved. At the Institute of Astronautics of the Technische Universitaet Muenchen a modular approach for

  17. 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.

  18. New ways to boost molecular dynamics simulations

    NARCIS (Netherlands)

    Krieger, E.; Vriend, G.

    2015-01-01

    We describe a set of algorithms that allow to simulate dihydrofolate reductase (DHFR, a common benchmark) with the AMBER all-atom force field at 160 nanoseconds/day on a single Intel Core i7 5960X CPU (no graphics processing unit (GPU), 23,786 atoms, particle mesh Ewald (PME), 8.0 A cutoff, correct

  19. 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.

  20. Impacts of global open-fire aerosols on direct radiative, cloud and surface-albedo effects simulated with CAM5

    Directory of Open Access Journals (Sweden)

    Y. Jiang

    2016-11-01

    Full Text Available Aerosols from open-land fires could significantly perturb the global radiation balance and induce climate change. In this study, Community Atmosphere Model version 5 (CAM5 with prescribed daily fire aerosol emissions is used to investigate the spatial and seasonal characteristics of radiative effects (REs, relative to the case of no fires of open-fire aerosols including black carbon (BC and particulate organic matter (POM from 2003 to 2011. The global annual mean RE from aerosol–radiation interactions (REari of all fire aerosols is 0.16 ± 0.01 W m−2 (1σ uncertainty, mainly due to the absorption of fire BC (0.25 ± 0.01 W m−2, while fire POM induces a small effect (−0.05 and 0.04 ± 0.01 W m−2 based on two different methods. Strong positive REari is found in the Arctic and in the oceanic regions west of southern Africa and South America as a result of amplified absorption of fire BC above low-level clouds, in general agreement with satellite observations. The global annual mean RE due to aerosol–cloud interactions (REaci of all fire aerosols is −0.70 ± 0.05 W m−2, resulting mainly from the fire POM effect (−0.59 ± 0.03 W m−2. REari (0.43 ± 0.03 W m−2 and REaci (−1.38 ± 0.23 W m−2 in the Arctic are stronger than in the tropics (0.17 ± 0.02 and −0.82 ± 0.09 W m−2 for REari and REaci, although the fire aerosol burden is higher in the tropics. The large cloud liquid water path over land areas and low solar zenith angle of the Arctic favor the strong fire aerosol REaci (up to −15 W m−2 during the Arctic summer. Significant surface cooling, precipitation reduction and increasing amounts of low-level cloud are also found in the Arctic summer as a result of the fire aerosol REaci based on the atmosphere-only simulations. The global annual mean RE due to surface-albedo changes (REsac over land areas (0.03 ± 0.10 W m−2 is small and

  1. 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.

  2. 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 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.

  3. Simulating Aqueous-Phase Isoprene-Epoxydiol (IEPOX) Secondary Organic Aerosol Production During the 2013 Southern Oxidant and Aerosol Study (SOAS)

    Science.gov (United States)

    The lack of statistically robust relationships between IEPOX (isoprene epoxydiol)-derived SOA (IEPOX SOA) and aerosol liquid water and pH observed during the 2013 Southern Oxidant and Aerosol Study (SOAS) emphasizes the importance of modeling the whole system to understand the co...

  4. Molecular dynamics simulations of nanobubbles and nanodrops

    OpenAIRE

    Maheshwari, Shantanu

    2018-01-01

    Understanding of bubbles and drops at the nanoscale is of primary importance to many technological applications. Although lot of theoretical understanding has been developed in the last few decades for larger size bubbles and drops, fundamental understanding of nanobubbles and nanodrops in some aspects is still inadequate. In this thesis we revealed and explained a few phenomena related to the stability and growth/dissolution of nanobubbles and nanodrops with the help from molecular dynamics ...

  5. 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

  6. Visualizing Energy on Target: Molecular Dynamics Simulations

    Science.gov (United States)

    2017-12-01

    from the increased number of intermolecular interactions at the higher mass densities . This may also be why the size of the hot spot increases with...of energy deposition by a shocked diatomic gas into a stationary target is studied as a function of multiple variables including gas density , impact...into the vibrational channels of the gas is a function of the density . 15. SUBJECT TERMS molecular dynamics, energy deposition, rovibrational

  7. 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.

  8. 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

  9. 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

  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. 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.

  12. Influence of aerosol-radiative forcings on the diurnal and seasonal cycles of rainfall over West Africa and Eastern Atlantic Ocean using GCM simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kyu-Myong [University of Maryland Baltimore County, Baltimore, MD (United States); Lau, William K.M.; Sud, Yogesh C. [Laboratory for Atmospheres, NASA/GSFC, Greenbelt, MD (United States); Walker, Gregory K. [SAIC/General Sciences Operation, Beltsville, MD (United States)

    2010-07-15

    Effects of aerosol radiative forcing on the diurnal and seasonal cycles of precipitation over West Africa and eastern Atlantic Ocean are investigated for the boreal summer season: June-July-August. An eight year (2000-2007) average of GCM simulated rainfall data is compared with the corresponding TRMM rainfall data. The comparison shows that the amplitude of the diurnal cycles of rainfall over land and ocean are reasonably well simulated. Over land, the phase of the simulated diurnal cycle of precipitation peaks several hours earlier than that of the TRMM data. Corresponding differences over the ocean(s) are relatively smaller. Some of the key features of the aerosol induced model simulated field anomalies are: (a) aerosol direct radiative forcing which increases the atmospheric stability and reduces the daytime moist convection and convective precipitation; (b) the aerosol induced changes in the diurnal cycle of precipitation are out of phase with those of the TRMM data over land, but are in-phase over the ocean; (c) aerosols reduce the amplitude of the diurnal cycle of precipitation over land and enhance it over ocean. However, the phase of the diurnal cycle is not affected much by the aerosol radiative forcing both over land and ocean. During the boreal summer, aerosol radiative forcing and induced circulation and precipitation cool the Sahel and the southern part of Sahara desert more than the adjacent areas to the north and south, thereby shifting the peak meridional temperature gradient northward. Consequently, an anomalous easterly jet is found north of its climatological location. This anomalous jet is associated with increased cyclonic circulation to the south of its axis, resulting in an anomalous monsoon rain belt in the Sahel. (orig.)

  13. 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.

  14. 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

  15. Multiscale simulation of microbe structure and dynamics.

    Science.gov (United States)

    Joshi, Harshad; Singharoy, Abhishek; Sereda, Yuriy V; Cheluvaraja, Srinath C; Ortoleva, Peter J

    2011-10-01

    A multiscale mathematical and computational approach is developed that captures the hierarchical organization of a microbe. It is found that a natural perspective for understanding a microbe is in terms of a hierarchy of variables at various levels of resolution. This hierarchy starts with the N -atom description and terminates with order parameters characterizing a whole microbe. This conceptual framework is used to guide the analysis of the Liouville equation for the probability density of the positions and momenta of the N atoms constituting the microbe and its environment. Using multiscale mathematical techniques, we derive equations for the co-evolution of the order parameters and the probability density of the N-atom state. This approach yields a rigorous way to transfer information between variables on different space-time scales. It elucidates the interplay between equilibrium and far-from-equilibrium processes underlying microbial behavior. It also provides framework for using coarse-grained nanocharacterization data to guide microbial simulation. It enables a methodical search for free-energy minimizing structures, many of which are typically supported by the set of macromolecules and membranes constituting a given microbe. This suite of capabilities provides a natural framework for arriving at a fundamental understanding of microbial behavior, the analysis of nanocharacterization data, and the computer-aided design of nanostructures for biotechnical and medical purposes. Selected features of the methodology are demonstrated using our multiscale bionanosystem simulator DeductiveMultiscaleSimulator. Systems used to demonstrate the approach are structural transitions in the cowpea chlorotic mosaic virus, RNA of satellite tobacco mosaic virus, virus-like particles related to human papillomavirus, and iron-binding protein lactoferrin. Copyright © 2011 Elsevier Ltd. All rights reserved.

  16. 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.

  17. 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.

  18. 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)

  19. Direct radiative effects of dust aerosols emitted from the Tibetan Plateau on the East Asian summer monsoon - a regional climate model simulation

    Science.gov (United States)

    Sun, Hui; Liu, Xiaodong; Pan, Zaitao

    2017-11-01

    While dust aerosols emitted from major Asian sources such as Taklimakan and Gobi deserts have been shown to have strong effect on Asian monsoon and climate, the role of dust emitted from Tibetan Plateau (TP) itself, where aerosols can directly interact with the TP heat pump because of their physical proximity both in location and elevation, has not been examined. This study uses the dust-coupled RegCM4.1 regional climate model (RCM) to simulate the spatiotemporal distribution of dust aerosols originating within the TP and their radiative effects on the East Asian summer monsoon (EASM) during both heavy and light dust years. Two 20-year simulations with and without the dust emission from TP showed that direct radiative cooling in the mid-troposphere induced by the TP locally produced dust aerosols resulted in an overall anticyclonic circulation anomaly in the low troposphere centered over the TP region. The northeasterly anomaly in the EASM region reduces its strength considerably. The simulations found a significant negative correlation between the TP column dust load produced by local emissions and the corresponding anomaly in the EASM index (r = -0.46). The locally generated TP dust can cause surface cooling far downstream in Bohai Gulf and the China-North Korea border area through stationary Rossby wave propagation. Although dust from within TP (mainly Qaidam Basin) is a relatively small portion of total Asian aerosols, its impacts on Asian monsoon and climate seems disproportionately large, likely owning to its higher elevation within TP itself.

  20. Aerosol plume transport and transformation in high spectral resolution lidar measurements and WRF-Flexpart simulations during the MILAGRO Field Campaign

    Science.gov (United States)

    de Foy, B.; Burton, S. P.; Ferrare, R. A.; Hostetler, C. A.; Hair, J. W.; Wiedinmyer, C.; Molina, L. T.

    2011-04-01

    The Mexico City Metropolitan Area (MCMA) experiences high loadings of atmospheric aerosols from anthropogenic sources, biomass burning and wind-blown dust. This paper uses a combination of measurements and numerical simulations to identify different plumes affecting the basin and to characterize transformation inside the plumes. The High Spectral Resolution Lidar on board the NASA LaRC B-200 King Air aircraft measured extinction coefficients and extinction to backscatter ratio at 532 nm, and backscatter coefficients and depolarization ratios at 532 and 1064 nm. These can be used to identify aerosol types. The measurement curtains are compared with particle trajectory simulations using WRF-Flexpart for different source groups. The good correspondence between measurements and simulations suggests that the aerosol transport is sufficiently well characterized by the models to estimate aerosol types and ages. Plumes in the basin undergo complex transport, and are frequently mixed together. Urban aerosols are readily identifiable by their low depolarization ratios and high lidar ratios, and dust by the opposite properties. Fresh biomass burning plumes have very low depolarization ratios which increase rapidly with age. This rapid transformation is consistent with the presence of atmospheric tar balls in the fresh plumes.

  1. Aerosol plume transport and transformation in high spectral resolution lidar measurements and WRF-Flexpart simulations during the MILAGRO Field Campaign

    Directory of Open Access Journals (Sweden)

    B. de Foy

    2011-04-01

    Full Text Available The Mexico City Metropolitan Area (MCMA experiences high loadings of atmospheric aerosols from anthropogenic sources, biomass burning and wind-blown dust. This paper uses a combination of measurements and numerical simulations to identify different plumes affecting the basin and to characterize transformation inside the plumes. The High Spectral Resolution Lidar on board the NASA LaRC B-200 King Air aircraft measured extinction coefficients and extinction to backscatter ratio at 532 nm, and backscatter coefficients and depolarization ratios at 532 and 1064 nm. These can be used to identify aerosol types. The measurement curtains are compared with particle trajectory simulations using WRF-Flexpart for different source groups. The good correspondence between measurements and simulations suggests that the aerosol transport is sufficiently well characterized by the models to estimate aerosol types and ages. Plumes in the basin undergo complex transport, and are frequently mixed together. Urban aerosols are readily identifiable by their low depolarization ratios and high lidar ratios, and dust by the opposite properties. Fresh biomass burning plumes have very low depolarization ratios which increase rapidly with age. This rapid transformation is consistent with the presence of atmospheric tar balls in the fresh plumes.

  2. Molecular dynamics simulations of temperature equilibration in dense hydrogen

    Science.gov (United States)

    Glosli, J. N.; Graziani, F. R.; More, R. M.; Murillo, M. S.; Streitz, F. H.; Surh, M. P.; Benedict, L. X.; Hau-Riege, S.; Langdon, A. B.; London, R. A.

    2008-08-01

    The temperature equilibration rate between electrons and protons in dense hydrogen has been calculated with molecular dynamics simulations for temperatures between 10 and 600eV and densities between 1020cm-3to1024cm-3 . Careful attention has been devoted to convergence of the simulations, including the role of semiclassical potentials. We find that for Coulomb logarithms L≳1 , a model by Gericke-Murillo-Schlanges (GMS) [D. O. Gericke , Phys. Rev. E 65, 036418 (2002)] based on a T -matrix method and the approach by Brown-Preston-Singleton [L. S. Brown , Phys. Rep. 410, 237 (2005)] agrees with the simulation data to within the error bars of the simulation. For smaller Coulomb logarithms, the GMS model is consistent with the simulation results. Landau-Spitzer models are consistent with the simulation data for L>4 .

  3. Static and dynamic simulation of hydraulic networks with the DSNP simulation language

    International Nuclear Information System (INIS)

    Saphier, D.

    1978-01-01

    A special purpose language, the Dynamic Simulator for Nuclear Power plants (DSNP) was developed. This higher level language also includes elements for general purpose dynamic simulations. A description of DSNP is presented, and the appropriate statements used in simulating hydraulic components are described in detail. The basic equations and correlations used in DSNP modules representing the various hydraulic elements are also presented. Two examples of the simulation of hydraulic networks are given using a subset of the DSNP language. The first example is a simple hydraulic loop and demonstrates the simulation method, while the second is a more complicated double hydraulic loop and demonstrates the DSNP flexibility in developing and changing complex simulations. 7 refs

  4. Emission or atmospheric processes? An attempt to attribute the source of large bias of aerosols in eastern China simulated by global climate models

    Science.gov (United States)

    Fan, Tianyi; Liu, Xiaohong; Ma, Po-Lun; Zhang, Qiang; Li, Zhanqing; Jiang, Yiquan; Zhang, Fang; Zhao, Chuanfeng; Yang, Xin; Wu, Fang; Wang, Yuying

    2018-02-01

    Global climate models often underestimate aerosol loadings in China, and these biases can have significant implications for anthropogenic aerosol radiative forcing and climate effects. The biases may be caused by either the emission inventory or the treatment of aerosol processes in the models, or both, but so far no consensus has been reached. In this study, a relatively new emission inventory based on energy statistics and technology, Multi-resolution Emission Inventory for China (MEIC), is used to drive the Community Atmosphere Model version 5 (CAM5) to evaluate aerosol distribution and radiative effects against observations in China. The model results are compared with the model simulations with the widely used Intergovernmental Panel on Climate Change Fifth Assessment Report (IPCC AR5) emission inventory. We find that the new MEIC emission improves the aerosol optical depth (AOD) simulations in eastern China and explains 22-28 % of the AOD low bias simulated with the AR5 emission. However, AOD is still biased low in eastern China. Seasonal variation of the MEIC emission leads to a better agreement with the observed seasonal variation of primary aerosols than the AR5 emission, but the concentrations are still underestimated. This implies that the atmospheric loadings of primary aerosols are closely related to the emission, which may still be underestimated over eastern China. In contrast, the seasonal variations of secondary aerosols depend more on aerosol processes (e.g., gas- and aqueous-phase production from precursor gases) that are associated with meteorological conditions and to a lesser extent on the emission. It indicates that the emissions of precursor gases for the secondary aerosols alone cannot explain the low bias in the model. Aerosol secondary production processes in CAM5 should also be revisited. The simulation using MEIC estimates the annual-average aerosol direct radiative effects (ADREs) at the top of the atmosphere (TOA), at the surface, and

  5. Size-resolved simulations of the aerosol inorganic composition with the new hybrid dissolution solver HyDiS-1.0: description, evaluation and first global modelling results

    Directory of Open Access Journals (Sweden)

    F. Benduhn

    2016-11-01

    Full Text Available The dissolution of semi-volatile inorganic gases such as ammonia and nitric acid into the aerosol aqueous phase has an important influence on the composition, hygroscopic properties, and size distribution of atmospheric aerosol particles. The representation of dissolution in global models is challenging due to inherent issues of numerical stability and computational expense. For this reason, simplified approaches are often taken, with many models treating dissolution as an equilibrium process. In this paper we describe the new dissolution solver HyDiS-1.0, which was developed for the global size-resolved simulation of aerosol inorganic composition. The solver applies a hybrid approach, which allows for some particle size classes to establish instantaneous gas-particle equilibrium, whereas others are treated time dependently (or dynamically. Numerical accuracy at a competitive computational expense is achieved by using several tailored numerical formalisms and decision criteria, such as for the time- and size-dependent choice between the equilibrium and dynamic approaches. The new hybrid solver is shown to have numerical stability across a wide range of numerical stiffness conditions encountered within the atmosphere. For ammonia and nitric acid, HyDiS-1.0 is found to be in excellent agreement with a fully dynamic benchmark solver. In the presence of sea salt aerosol, a somewhat larger bias is found under highly polluted conditions if hydrochloric acid is represented as a third semi-volatile species. We present first results of the solver's implementation into a global aerosol microphysics and chemistry transport model. We find that (1 the new solver predicts surface concentrations of nitrate and ammonium in reasonable agreement with observations over Europe, the USA, and East Asia, (2 models that assume gas-particle equilibrium will not capture the partitioning of nitric acid and ammonia into Aitken-mode-sized particles, and thus may be

  6. 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

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. Simulation: A tool for steam plant dynamic analysis

    Science.gov (United States)

    Anneveld, H.

    Stringent requirements of combined cycles makes design and operation of process plants increasingly complex. The behavior of the complete controlled process is studied by way of simulation. By utilizing this method, process conditions can be optimized with reduced risk. This will lead to greater financial benefits. There is a large range of simulation programs which make it possible to study realistically the dynamic behavior of a wide range of complex process conditions and problematic interactions. The steam generation and distribution, the pressure limitation controls, and the dynamic behavior of a steam plant are discussed.

  12. 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)

  13. Lessons Learned From Dynamic Simulations of Advanced Fuel Cycles

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-04-01

    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.

  14. Simulation of the Production Process Dynamics using Vensim and Stella

    Directory of Open Access Journals (Sweden)

    Corina SBUGHEA

    2016-04-01

    Full Text Available This paper aims to make a brief presentation of the principles of dynamic systems and to analyze two applications support for modeling and simulation of the evolution of these systems. For illustration, we chose a classic model of the dynamics of the production process, which we have implemented in Vensim and Stella, in order to obtain evolutionary trajectories of the endogenous variables and analyze the behavior of the system.

  15. Columnar aerosol properties from sun-and-star photometry: statistical comparisons and day-to-night dynamic

    Directory of Open Access Journals (Sweden)

    D. Pérez-Ramírez

    2012-10-01

    Full Text Available This work presents the first analysis of long-term 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 m a.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 Angström exponent (α 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 α obtained at daytime and those at nighttime. Additionally, the mean daytime values of AOD and α 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 Angström exponents also present seasonal patterns, but with low values in summer (mean values of 0.8 ± 0.4 and 0.9 ± 0.4 at day- and 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 Angström exponent as function of the Angström 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

  16. Dynamic Simulation of Water Resources Sustainable Utilization of Kiamusze Based on System Dynamics

    OpenAIRE

    Jiang, Qiuxiang; Wang, Zilong; Fu, Qiang

    2012-01-01

    International audience; In order to determine the sustainable supporting capacity of current Kiamusze water utilization situation to future society and economy, a dynamic simulation model of water resources sustainable utilization was built based on system dynamics (SD). The simulation results indicated that current Kiamusze water resources could not satisfy future demand of industrial and agricultural production and also restricted socioeconomic development. In view of the situation, the wat...

  17. 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.

  18. Computer simulation and image guidance for individualised dynamic spinal stabilization.

    Science.gov (United States)

    Kantelhardt, S R; Hausen, U; Kosterhon, M; Amr, A N; Gruber, K; Giese, A

    2015-08-01

    Dynamic implants for the human spine are used to re-establish regular segmental motion. However, the results have often been unsatisfactory and complications such as screw loosening are common. Individualisation of appliances and precision implantation are needed to improve the outcome of this procedure. Computer simulation, virtual implant optimisation and image guidance were used to improve the technique. A human lumbar spine computer model was developed using multi-body simulation software. The model simulates spinal motion under load and degenerative changes. After virtual degeneration of a L4/5 segment, virtual pedicle screw-based implants were introduced. The implants' positions and properties were iteratively optimised. The resulting implant positions were used as operative plan for image guidance and finally implemented in a physical spine model. In the simulation, the introduction and optimisation of virtually designed dynamic implants could partly compensate for the effects of virtual lumbar segment degeneration. The optimised operative plan was exported to two different image-guidance systems for transfer to a physical spine model. Three-dimensional computer graphic simulation is a feasible means to develop operative plans for dynamic spinal stabilization. These operative plans can be transferred to commercially available image-guidance systems for use in implantation of physical implants in a spine model. This concept has important potential in the design of operative plans and implants for individualised dynamic spine stabilization surgery.

  19. Thermal Transport in Fullerene Derivatives Using Molecular Dynamics Simulations

    OpenAIRE

    Chen, Liang; Wang, Xiaojia; Kumar, Satish

    2015-01-01

    In order to study the effects of alkyl chain on the thermal properties of fullerene derivatives, we perform molecular dynamics (MD) simulations to predict the thermal conductivity of fullerene (C60) and its derivative phenyl-C61-butyric acid methyl ester (PCBM). The results of non-equilibrium MD simulations show a length-dependent thermal conductivity for C60 but not for PCBM. The thermal conductivity of C60, obtained from the linear extrapolation of inverse conductivity vs. inverse length cu...

  20. 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...... provides a description of the wind turbine modelling, both at a component level and at a system level....

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

    Indian Academy of Sciences (India)

    Port Blair (Satheesh et al 1998; Ramanathan et al 2001; Babu et al 2004; Moorthy et al 2008;. Kalapureddy and Devara 2008). An important result that has emerged from these field campaigns and the concurrent data from NOAA (Nair et al. 2003; Rajeev et al 2004) is the existence of a zone of high aerosol optical depth ...

  2. 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 : atmospheric aerosols * atmospheric nucleation * part size distribution Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 1.911, year: 2011

  3. Molecular dynamics simulation of ion mobility in gases

    Science.gov (United States)

    Lai, Rui; Dodds, Eric D.; Li, Hui

    2018-02-01

    A force field molecular dynamics method is developed to directly simulate ion drift in buffer gases driven by an electric field. The ion mobility and collision cross sections (CCSs) with relevance to ion mobility spectrometry can be obtained from the simulated drift velocity in high-density buffer gases (pressure ˜50 bars) and high electric fields (˜107 V/m). Compared to trajectory methods, the advantage of the molecular dynamics method is that it can simultaneously sample the internal dynamic motions of the ion and the ion-gas collisions. For ions with less than 100 atoms, the simulated collision cross section values can be converged to within ±1%-2% by running a 100 ns simulation for 5-19 h using one computer core. By using a set of element-based Lennard-Jones parameters that are not tuned for different atomic types in different molecules, the simulated collision cross sections for 15 small molecular ions (number of atoms ranging from 17 to 85, mass ranging from 74.1 to 609.4 g/mol) are consistent with experimental values: the mean unsigned error is 2.6 Å2 for He buffer gas and 4.4 Å2 for N2 buffer gas. The sensitivity of the simulated CCS values to random diffusion, drift velocity, electric field strength, temperature, and buffer gas density is examined.

  4. A multibody approach in granular dynamics simulations

    Science.gov (United States)

    Vinogradov, O.; Sun, Y.

    A plane model of a granular system made out of interconnected disks is treated as a multibody system with variable topology and one-sided constraints between the disks. The motion of such a system is governed by a set of nonlinear algebraic and differential equations. In the paper two formalisms (Lagrangian and Newton-Euler) and two solvers (Runge-Kutta and iterative) are discussed. It is shown numerically that a combination of the Newton-Euler formalism and an iterative method allows to maintain the accuracy of the fourth order Runge-Kutta solver while reducing substantially the CPU time. The accuracy and efficiency are achieved by integrating the error control into the iterative process. Two levels of error control are introduced: one, based on satisfying the position, velocity and acceleration constraints, and another, on satisfying the energy conservation requirement. An adaptive time step based on the rate of convergence at the previous time step is introduced which also allows to reduce the simulation time. The efficiency and accuracy is investigated on a physically unstable vertical stack of disks and on multibody pendulums with 50, 100, 150 and 240 masses. An application to the problem of jamming in a two-phase flow is presented.

  5. Numerical simulation of the gould belt dynamics

    Science.gov (United States)

    Vasilkova, O. O.

    2014-01-01

    The results of numerical simulations of the Gould Belt motion for the 2D (a ring in the Galactic plane) and 3D (a spherical shell outside the Galactic plane) cases are presented. Particles of the expanding shell interact with each other within the framework of the N-body problem. The Galactic potential has been borrowed from Flynn et al. (1996). The total mass of the shell is 1.5 × 106 M⊙ in accordance with the estimate from Bobylev (2006). The initial mutual distances and velocities of the shell components are chosen in such a way that the shell reaches the present-day sizes of the Gould Belt in 30-60 Myr. In the 2D case, the ring is shown to be stretched with time into a rotating ellipse, which is consistent with the results from Blaauw (1952) obtained by other methods. In the 3D case, the projections of the initially spherical shell onto the Galactic plane are also rotating ellipses. A vertical oscillation of the Gould Belt components relative to the Galactic plane, a flattening of the spherical shell, and its inclination to the Galactic plane after a certain time interval have been revealed.

  6. 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.

  7. 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.

  8. 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...

  9. 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.)

  10. Production of labelled particles for the simulation of aerosols from nuclear explosions

    International Nuclear Information System (INIS)

    Kientzel, J.M.; Gauchet, J.C.

    1975-01-01

    A ferric oxide and mixed Fe, Al, Mg oxides were labelled by radionuclides with various biological behaviour ( 140 La, 131 I, 134 Cs). Fine powders (particle size distribution 1μm) were thus obtained that were used for the emission of aerosols by fluidization. The carrier solubility and the labelling lability were studied. The carrier solubility was undirectly related to the oxide formation temperature. Finally, the internal labelling of the substrate hardly affected the solubility of the chemical forms of the radionuclides investigated [fr

  11. 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, hi...

  12. 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...

  13. Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm; Tryggvason, T.

    1998-01-01

    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...

  14. A Neural Network Model for Dynamics Simulation | Bholoa ...

    African Journals Online (AJOL)

    University of Mauritius Research Journal. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 15, No 1 (2009) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register. A Neural Network Model for Dynamics Simulation.

  15. A Dynamic Simulation Game (UNIGAME) for Strategic University Management.

    Science.gov (United States)

    Barlas, Yaman; Diker, Vedat Guclu

    2000-01-01

    Presents an interactive simulation model on which the academic aspects of university management can be analyzed and alternative management strategies tested. Focuses specifically on long-term, dynamic, strategic management problems and yields performance measures about the fundamental activities in a university that can support strategic…

  16. 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

  17. 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

  18. 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

  19. Molecular dynamics simulations and free energy profile of ...

    Indian Academy of Sciences (India)

    Molecular dynamics simulations and free energy profile of Paracetamol in DPPC and DMPC lipid bilayers. YOUSEF NADEMIa, SEPIDEH AMJAD IRANAGHb, ABBAS YOUSEFPOURa,. SEYEDEH ZAHRA MOUSAVIa and HAMID MODARRESSa,∗. aDepartment of Chemical Engineering, bDepartment of Chemistry, ...

  20. Improved Angle Potentials for Coarse-Grained Molecular Dynamics Simulations

    NARCIS (Netherlands)

    Bulacu, Monica; Goga, Nicolae; Zhao, Wei; Rossi, Giulia; Monticelli, Luca; Periole, Xavier; Tieleman, D. Peter; Marrink, Siewert J.

    Potentials routinely used in atomistic molecular dynamics simulations are not always suitable for modeling systems at coarse-grained resolution. For example, in the calculation of traditional torsion angle potentials, numerical instability is often encountered in the case of very flexible molecules.

  1. Classical dynamics simulations of interstellar glycine formation via ...

    Indian Academy of Sciences (India)

    YOGESHWARAN KRISHNAN

    2017-09-20

    Sep 20, 2017 ... reaction site. Computational modeling is becoming a very use- ful tool for studying interstellar chemistry.32,33 In the present work, we have investigated the dynamics of reaction 1 and reaction 2 (with n = 2) using ab initio classical trajectory simulations.34,35 Trajectories were initiated at the rate-controlling ...

  2. 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

  3. 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.

  4. Molecular dynamics simulations of phase transformations in niti bicrystals

    NARCIS (Netherlands)

    Srinivasan, P.; Nicola, L.; Simone, A.; Floryan, J.M.; Tvergaard, V.; van Campen, D.

    2016-01-01

    The influence of grain boundaries and grain misorientation on the nucleation and growth of martensite in an equi-atomic nickeltitanium (NiTi) shape memory alloy (SMA) is investigated by performing molecular dynamics (MD) simulations on bicrystals with a modified embedded atom method (MEAM)

  5. 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

  6. Microrheology of colloidal dispersions by Brownian dynamics simulations

    NARCIS (Netherlands)

    Carpen, I.C.; Brady, John F.; Brady, J.F.

    2005-01-01

    We investigate active particle-tracking microrheology in a colloidal dispersion by Brownian dynamics simulations. A probe particle is dragged through the dispersion with an externally imposed force in order to access the nonlinear viscoelastic response of the medium. The probe’s motion is governed

  7. Coarse – grained molecular dynamics simulation of cross – linking ...

    African Journals Online (AJOL)

    Coarse – grained molecular dynamics simulation of cross – linking of DGEBA epoxy resin and estimation of the adhesive strength. ... The PDF file you selected should load here if your Web browser has a PDF reader plug-in installed (for example, a recent version of Adobe Acrobat Reader). If you would like more ...

  8. 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

  9. Molecular dynamics simulations of Pd-Ni transition metal alloys

    International Nuclear Information System (INIS)

    Kart, S. O.; Kart, H. H.; Uludogan, M.; Tomak, M.; Cagin, T.

    2002-01-01

    Molecular Dynamics simulations are performed to study bulk properties of fcc metals and metal alloys by using the quantum Sutton-Chen many-body potentials within the context of the tight-binding approach. The Molecular Dynamics algorithms we used in the simulations of Pd-Ni alloys are based on an extended Hamiltonian formalism arising from the works of Andersen (1980), Parinello and Rahman (1980), Nose (1984), Hoover (1985) and Cagin (1988). In these simulations, the effect of temperature and concentration on the solid and liquid properties are studied. Elastic constants and phonon dispersion relation are the solid properties we simulated in this work. Dynamic and static properties of liquid Pd-Ni are also computed by examining the behavior of density, enthalpy, pair distribution function and structure factor. The melting temperatures of Pd-Ni alloys are investigated. The diffusion coefficients are calculated from the mean square displacement using Einstein relation and from velocity auto-correlation function using Green-Kubo relations. The simulation results are in good agreement with the experiments

  10. 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.

  11. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-01-01

    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.

  13. 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.

  14. 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

  15. 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

  16. 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)

  17. 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...

  18. 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.

  19. Numerical simulation of inhaled aerosol particle deposition within 3D realistic human upper respiratory tract

    Science.gov (United States)

    Lin, J.; Fan, J. R.; Zheng, Y. Q.; Hu, G. L.; Pan, D.

    2010-03-01

    Computational fluid dynamics (CFD) simulations of airflow and particle deposition in the upper respiratory tract (URT) were conducted in this paper. Based on the CT (Computerized Tomography) scanned images of a 19-years-old healthy boy, a realistic geometric model of URT from oral cavity to the upper six-generation bronchial is rebuilt. To investigate airflow and particle deposition in the obtained realistic human upper respiratory tract, RNG k-ɛ turbulence model was used to describe the primary flow and particle deposition under three breathing intensity such as 15 L/min, 30 L/min and 60 L/min. The particle is tracked and analyzed in the Lagrangian frame. The velocity fields of airflow under different airflow rates were computed and discussed. In order to study the characteristics of particles movement and the effect of particles diameter on the deposition pattern, eleven kinds of sphere particles with different diameters are selected as research object. The diameters of selected particles as follows: 0.1 μm, 0.5 μm, 1 μm, 2.5 μm, 3 μm, 3.5 μm, 4 μm, 4.5 μm, 5 μm, 6.5 μm and 8 μm. The variation of inhalable particles deposition in realistic human upper respiratory tract with respiratory intensity and particle size was researched and compared. Furthermore, the more real inhalable particles with Rosin-Rammler mass distribution are used to study the effect of particles size. The deposition rate of particles with the different diameter scope in the different part of upper respiratory tract was summarized. The geometrical model based images technology promises to provide more real results of airflow field and particle deposition in the URT.

  20. Information diversity in structure and dynamics of simulated neuronal networks.

    Science.gov (United States)

    Mäki-Marttunen, Tuomo; Aćimović, Jugoslava; Nykter, Matti; Kesseli, Juha; Ruohonen, Keijo; Yli-Harja, Olli; Linne, Marja-Leena

    2011-01-01

    Neuronal networks exhibit a wide diversity of structures, which contributes to the diversity of the dynamics therein. The presented work applies an information theoretic framework to simultaneously analyze structure and dynamics in neuronal networks. Information diversity within the structure and dynamics of a neuronal network is studied using the normalized compression distance. To describe the structure, a scheme for generating distance-dependent networks with identical in-degree distribution but variable strength of dependence on distance is presented. The resulting network structure classes possess differing path length and clustering coefficient distributions. In parallel, comparable realistic neuronal networks are generated with NETMORPH simulator and similar analysis is done on them. To describe the dynamics, network spike trains are simulated using different network structures and their bursting behaviors are analyzed. For the simulation of the network activity the Izhikevich model of spiking neurons is used together with the Tsodyks model of dynamical synapses. We show that the structure of the simulated neuronal networks affects the spontaneous bursting activity when measured with bursting frequency and a set of intraburst measures: the more locally connected networks produce more and longer bursts than the more random networks. The information diversity of the structure of a network is greatest in the most locally connected networks, smallest in random networks, and somewhere in between in the networks between order and disorder. As for the dynamics, the most locally connected networks and some of the in-between networks produce the most complex intraburst spike trains. The same result also holds for sparser of the two considered network densities in the case of full spike trains.

  1. 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

  2. Dynamic simulation for distortion image with turbulence atmospheric transmission effects

    Science.gov (United States)

    Du, Huijie; Fei, Jindong; Qing, Duzheng; Zhao, Hongming; Yu, Hong; Cheng, Chen

    2013-09-01

    The imaging through atmospheric turbulence is an inevitable problem encountered by infrared imaging sensors working in the turbulence atmospheric environment. Before light-rays enter the window of the imaging sensors, the atmospheric turbulence will randomly interfere with the transmission of the light waves came from the objects, causing the distribution of image intensity values on the focal plane to diffuse, the peak value to decrease, the image to get blurred, and the pixels to deviate, and making image identification very difficult. Owing to the fact of the long processing time and that the atmospheric turbulent flow field is unknown and hard to be described by mathematical models, dynamic simulation for distortion Image with turbulence atmospheric transmission effects is much more difficult and challenging in the world. This paper discusses the dynamic simulation for distortion Image of turbulence atmospheric transmission effect. First of all, with the data and the optical transmission model of the turbulence atmospheric, the ray-tracing method is applied to obtain the propagation path of optical ray which propagates through the high-speed turbulent flow field, and then to calculate the OPD from the reference wave to the reconverted wave front and obtain the point spread function (PSF). Secondly, infrared characteristics models of typical scene were established according to the theory of infrared physics and heat conduction, and then the dynamic infrared image was generated by OpenGL. The last step is to obtain the distortion Image with turbulence atmospheric transmission effects .With the data of atmospheric transmission computation, infrared simulation image of every frame was processed according to the theory of image processing and the real-time image simulation, and then the dynamic distortion simulation images with effects of blurring, jitter and shifting were obtained. Above-mentioned simulation method can provide the theoretical bases for recovering

  3. 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

  4. 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 de......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...... rate, different dehydrated structures were observed. Removing all water molecules immediately and removing water relatively fast (10 water molecules/10 ps) resulted in an amorphous system, whereas relatively slow computational dehydration (3 water molecules/10 ps) resulted in a crystalline anhydrate...

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. Simulation and experimental investigation of structural dynamic frequency characteristics control.

    Science.gov (United States)

    Zhang, Xingwu; Chen, Xuefeng; You, Shangqin; He, Zhengjia; Li, Bing

    2012-01-01

    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.

  10. Generic solar photovoltaic system dynamic simulation model specification

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, Abraham [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Behnke, Michael Robert [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Elliott, Ryan Thomas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2013-10-01

    This document is intended to serve as a specification for generic solar photovoltaic (PV) system positive-sequence dynamic models to be implemented by software developers and approved by the WECC MVWG for use in bulk system dynamic simulations in accordance with NERC MOD standards. Two specific dynamic models are included in the scope of this document. The first, a Central Station PV System model, is intended to capture the most important dynamic characteristics of large scale (> 10 MW) PV systems with a central Point of Interconnection (POI) at the transmission level. The second, a Distributed PV System model, is intended to represent an aggregation of smaller, distribution-connected systems that comprise a portion of a composite load that might be modeled at a transmission load bus.

  11. 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.

  12. 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.

  13. Spotting the difference in molecular dynamics simulations of biomolecules

    Science.gov (United States)

    Sakuraba, Shun; Kono, Hidetoshi

    2016-08-01

    Comparing two trajectories from molecular simulations conducted under different conditions is not a trivial task. In this study, we apply a method called Linear Discriminant Analysis with ITERative procedure (LDA-ITER) to compare two molecular simulation results by finding the appropriate projection vectors. Because LDA-ITER attempts to determine a projection such that the projections of the two trajectories do not overlap, the comparison does not suffer from a strong anisotropy, which is an issue in protein dynamics. LDA-ITER is applied to two test cases: the T4 lysozyme protein simulation with or without a point mutation and the allosteric protein PDZ2 domain of hPTP1E with or without a ligand. The projection determined by the method agrees with the experimental data and previous simulations. The proposed procedure, which complements existing methods, is a versatile analytical method that is specialized to find the "difference" between two trajectories.

  14. 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

  15. 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.

  16. Cross-scale MD simulations of dynamic strength of tantalum

    Science.gov (United States)

    Bulatov, Vasily

    2017-06-01

    Dislocations are ubiquitous in metals where their motion presents the dominant and often the only mode of plastic response to straining. Over the last 25 years computational prediction of plastic response in metals has relied on Discrete Dislocation Dynamics (DDD) as the most fundamental method to account for collective dynamics of moving dislocations. Here we present first direct atomistic MD simulations of dislocation-mediated plasticity that are sufficiently large and long to compute plasticity response of single crystal tantalum while tracing the underlying dynamics of dislocations in all atomistic details. Where feasible, direct MD simulations sidestep DDD altogether thus reducing uncertainties of strength predictions to those of the interatomic potential. In the specific context of shock-induced material dynamics, the same MD models predict when, under what conditions and how dislocations interact and compete with other fundamental mechanisms of dynamic response, e.g. twinning, phase-transformations, fracture. In collaboration with: Luis Zepeda-Ruiz, Lawrence Livermore National Laboratory; Alexander Stukowski, Technische Universitat Darmstadt; Tomas Oppelstrup, Lawrence Livermore National Laboratory. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  17. Aqueous aerosol SOA formation: impact on aerosol physical properties.

    Science.gov (United States)

    Woo, Joseph L; Kim, Derek D; Schwier, Allison N; Li, Ruizhi; McNeill, V Faye

    2013-01-01

    Organic chemistry in aerosol water has recently been recognized as a potentially important source of secondary organic aerosol (SOA) material. This SOA material may be surface-active, therefore potentially affecting aerosol heterogeneous activity, ice nucleation, and CCN activity. Aqueous aerosol chemistry has also been shown to be a potential source of light-absorbing products ("brown carbon"). We present results on the formation of secondary organic aerosol material in aerosol water and the associated changes in aerosol physical properties from GAMMA (Gas-Aerosol Model for Mechanism Analysis), a photochemical box model with coupled gas and detailed aqueous aerosol chemistry. The detailed aerosol composition output from GAMMA was coupled with two recently developed modules for predicting a) aerosol surface tension and b) the UV-Vis absorption spectrum of the aerosol, based on our previous laboratory observations. The simulation results suggest that the formation of oligomers and organic acids in bulk aerosol water is unlikely to perturb aerosol surface tension significantly. Isoprene-derived organosulfates are formed in high concentrations in acidic aerosols under low-NO(x) conditions, but more experimental data are needed before the potential impact of these species on aerosol surface tension may be evaluated. Adsorption of surfactants from the gas phase may further suppress aerosol surface tension. Light absorption by aqueous aerosol SOA material is driven by dark glyoxal chemistry and is highest under high-NO(x) conditions, at high relative humidity, in the early morning hours. The wavelength dependence of the predicted absorption spectra is comparable to field observations and the predicted mass absorption efficiencies suggest that aqueous aerosol chemistry can be a significant source of aerosol brown carbon under urban conditions.

  18. 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.

  19. Driving Ordering Processes in Molecular-Dynamics Simulations

    Science.gov (United States)

    Dittmar, Harro; Kusalik, Peter G.

    2014-05-01

    Self-organized criticality describes the emergence of complexity in dynamical nonequilibrium systems. In this paper we introduce a unique approach whereby a driven energy conversion is utilized as a sampling bias for ordered arrangements in molecular dynamics simulations of atomic and molecular fluids. This approach gives rise to dramatically accelerated nucleation rates, by as much as 30 orders of magnitude, without the need of predefined order parameters, which commonly employed rare-event sampling methods rely on. The measured heat fluxes suggest how the approach can be generalized.

  20. Lineage grammars: describing, simulating and analyzing population dynamics.

    Science.gov (United States)

    Spiro, Adam; Cardelli, Luca; Shapiro, Ehud

    2014-07-21

    Precise description of the dynamics of biological processes would enable the mathematical analysis and computational simulation of complex biological phenomena. Languages such as Chemical Reaction Networks and Process Algebras cater for the detailed description of interactions among individuals and for the simulation and analysis of ensuing behaviors of populations. However, often knowledge of such interactions is lacking or not available. Yet complete oblivion to the environment would make the description of any biological process vacuous. Here we present a language for describing population dynamics that abstracts away detailed interaction among individuals, yet captures in broad terms the effect of the changing environment, based on environment-dependent Stochastic Tree Grammars (eSTG). It is comprised of a set of stochastic tree grammar transition rules, which are context-free and as such abstract away specific interactions among individuals. Transition rule probabilities and rates, however, can depend on global parameters such as population size, generation count, and elapsed time. We show that eSTGs conveniently describe population dynamics at multiple levels including cellular dynamics, tissue development and niches of organisms. Notably, we show the utilization of eSTG for cases in which the dynamics is regulated by environmental factors, which affect the fate and rate of decisions of the different species. eSTGs are lineage grammars, in the sense that execution of an eSTG program generates the corresponding lineage trees, which can be used to analyze the evolutionary and developmental history of the biological system under investigation. These lineage trees contain a representation of the entire events history of the system, including the dynamics that led to the existing as well as to the extinct individuals. We conclude that our suggested formalism can be used to easily specify, simulate and analyze complex biological systems, and supports modular

  1. Dislocation dynamics simulations of plasticity at small scales

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Caizhi [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    As metallic structures and devices are being created on a dimension comparable to the length scales of the underlying dislocation microstructures, the mechanical properties of them change drastically. Since such small structures are increasingly common in modern technologies, there is an emergent need to understand the critical roles of elasticity, plasticity, and fracture in small structures. Dislocation dynamics (DD) simulations, in which the dislocations are the simulated entities, offer a way to extend length scales beyond those of atomistic simulations and the results from DD simulations can be directly compared with the micromechanical tests. The primary objective of this research is to use 3-D DD simulations to study the plastic deformation of nano- and micro-scale materials and understand the correlation between dislocation motion, interactions and the mechanical response. Specifically, to identify what critical events (i.e., dislocation multiplication, cross-slip, storage, nucleation, junction and dipole formation, pinning etc.) determine the deformation response and how these change from bulk behavior as the system decreases in size and correlate and improve our current knowledge of bulk plasticity with the knowledge gained from the direct observations of small-scale plasticity. Our simulation results on single crystal micropillars and polycrystalline thin films can march the experiment results well and capture the essential features in small-scale plasticity. Furthermore, several simple and accurate models have been developed following our simulation results and can reasonably predict the plastic behavior of small scale materials.

  2. 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.

  3. 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

  4. Space Station Solar Dynamic Module modelling and simulation

    Science.gov (United States)

    Tylim, A.

    1989-01-01

    Efforts to model and simulate the Solar Dynamic Power Module (SDPM) for the Space Station are discussed. The SDPM configuration is given and the SDPM subsytems are described, including the concentrator assembly, the fine pointing and tracking system, the power generation system, the heat rejection assembly, the electrical equipment, the interface structure and integration hardware, and the beta gimbal assembly. Performance requirements and design considerations are given. The development of models to simulate the SDPM is examined, noting research on models such as the Electric Power System Transient Analysis Model, the Electric Power System on Orbit Performance model, and a spatial flux distribution function.

  5. Flight Dynamic Simulation with Nonlinear Aeroelastic Interaction using the ROM-ROM Procedure, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — ZONA Technology, Inc. proposes to develop an integrated flight dynamics simulation capability with nonlinear aeroelastic interactions by combining a flight dynamics...

  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. 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.

  8. Molecular dynamics simulations of Palmitic acid adsorbed on NaCl

    Science.gov (United States)

    Lovrić, Josip; Brizquez, Stéphane; Duflot, Denis; Monnerville, Maurice; Pouilly, Brigitte; Toubin, Céline

    2015-04-01

    The aerosol and gases effects in the atmosphere play an important role on health, air quality and climate, affecting both political decisions and economic activities around the world [1]. Among the several approaches of studying the origin of these effects, computational modeling is of fundamental importance, providing insights on the elementary chemical processes. Sea salts are the most important aerosol in the troposphere (109T/year) [2]. Our theoretical work consists in modeling a (100) NaCl surface coated with palmitic acid (PA) molecules. Molecular dynamics simulations are carried out with the GROMACS package [3], in the NPT ensemble at different temperatures, different PA coverages and various humidity. We focus on two aspects of the PA organization at the salt surface: the first one is related to transition in molecular orientation of the adsorbate as a function of PA coverage. The second one implies the effect of humidity, by adding water molecules, on the organization of the fatty acid at the salt surface, and especially on the occurrence of PA isolated islands as observed in the experiments [4]. For high humidity conditions, PA are removed from the salt surface and form islands on top of the water. This effect is enhanced when temperature increases. Acknowledgments: this research has been supported by the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under contract ANR-10-LABX-005. [1] O. Boucher et al, 5th Assessment Report IPCC, (2013) [2] B. J. Finlayson-Pitts, Chem. Rev.103, 4801-4822 (2003) [3] http://www.gromacs.org/ [4] S. Sobanska et al, private communication

  9. A review of the analytical simulation of aircraft crash dynamics

    Science.gov (United States)

    Fasanella, Edwin L.; Carden, Huey D.; Boitnott, Richard L.; Hayduk, Robert J.

    1990-01-01

    A large number of full scale tests of general aviation aircraft, helicopters, and one unique air-to-ground controlled impact of a transport aircraft were performed. Additionally, research was also conducted on seat dynamic performance, load-limiting seats, load limiting subfloor designs, and emergency-locator-transmitters (ELTs). Computer programs were developed to provide designers with methods for predicting accelerations, velocities, and displacements of collapsing structure and for estimating the human response to crash loads. The results of full scale aircraft and component tests were used to verify and guide the development of analytical simulation tools and to demonstrate impact load attenuating concepts. Analytical simulation of metal and composite aircraft crash dynamics are addressed. Finite element models are examined to determine their degree of corroboration by experimental data and to reveal deficiencies requiring further development.

  10. 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.

  11. 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...

  12. Deformation mechanisms in nanotwinned copper by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Zhao, Xing; Lu, Cheng; Tieu, Anh Kiet; Pei, Linqing; Zhang, Liang; Su, Lihong; Zhan, Lihua

    2017-01-01

    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.

  13. 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.

  14. 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.

  15. 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...

  16. Molecular dynamics simulation of polyacrylamides in potassium montmorillonite clay hydrates

    International Nuclear Information System (INIS)

    Zhang Junfang; Rivero, Mayela; Choi, S K

    2007-01-01

    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

  17. 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.

  18. Molecular Dynamics Simulation of Membranes and a Transmembrane Helix

    Science.gov (United States)

    Duong, Tap Ha; Mehler, Ernest L.; Weinstein, Harel

    1999-05-01

    Three molecular dynamics (MD) simulations of 1.5-ns length were carried out on fully hydrated patches of dimyristoyl phosphatidylcholine (DMPC) bilayers in the liquid-crystalline phase. The simulations were performed using different ensembles and electrostatic conditions: a microcanonical ensemble or constant pressure-temperature ensemble, with or without truncated electrostatic interactions. Calculated properties of the membrane patches from the three different protocols were compared to available data from experiments. These data include the resulting overall geometrical dimensions, the order characteristics of the lipid hydrocarbon chains, as well as various measures of the conformations of the polar head groups. The comparisons indicate that the simulation carried out within the microcanonical ensemble with truncated electrostatic interactions yielded results closest to the experimental data, provided that the initial equilibration phase preceding the production run was sufficiently long. The effects of embedding a non-ideal helical protein domain in the membrane patch were studied with the same MD protocols. This simulation was carried out for 2.5 ns. The protein domain corresponds to the seventh transmembrane segment (TMS7) of the human serotonin 5HT 2Areceptor. The peptide is composed of two α-helical segments linked by a hinge domain around a perturbing Asn-Pro motif that produces at the end of the simulation a kink angle of nearly 80° between the two helices. Several aspects of the TMS7 structure, such as the bending angle, backbone Φ and Ψ torsion angles, the intramolecular hydrogen bonds, and the overall conformation, were found to be very similar to those determined by NMR for the corresponding transmembrane segment of the tachykinin NK-1 receptor. In general, the simulations were found to yield structural and dynamic characteristics that are in good agreement with experiment. These findings support the application of simulation methods to the study

  19. Dynamic information architecture system (DIAS) : multiple model simulation management.

    Energy Technology Data Exchange (ETDEWEB)

    Simunich, K. L.; Sydelko, P.; Dolph, J.; Christiansen, J.

    2002-05-13

    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, watershed, human), and (2) simulation models and other data processing applications that express the dynamic behaviors of the domain entities. In DIAS, models communicate only with Entity objects, never with each other. Each Entity object has a number of Parameter and Aspect (of behavior) objects associated with it. The Parameter objects contain the state properties of the Entity object. The Aspect objects represent the behaviors of the Entity object and how it interacts with other objects. DIAS extends the ''Object'' paradigm by abstraction of the object's dynamic behaviors, separating the ''WHAT'' from the ''HOW.'' DIAS object class definitions contain an abstract description of the various aspects of the object's behavior (the WHAT), but no implementation details (the HOW). Separate DIAS models/applications carry the implementation of object behaviors (the HOW). Any model deemed appropriate, including existing legacy-type models written in other languages, can drive entity object behavior. The DIAS design promotes plug-and-play of alternative models, with minimal recoding of existing applications. The DIAS Context Builder object builds a constructs or scenario for the simulation, based on developer specification and user inputs. Because DIAS is a discrete event simulation system, there is a Simulation Manager object with which all events are processed. Any class that registers to receive events must implement an event handler (method) to process the event during execution. Event handlers

  20. 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, watershed, human), and (2) simulation models and other data processing applications that express the dynamic behaviors of the domain entities. In DIAS, models communicate only with Entity objects, never with each other. Each Entity object has a number of Parameter and Aspect (of behavior) objects associated with it. The Parameter objects contain the state properties of the Entity object. The Aspect objects represent the behaviors of the Entity object and how it interacts with other objects. DIAS extends the ''Object'' paradigm by abstraction of the object's dynamic behaviors, separating the ''WHAT'' from the ''HOW.'' DIAS object class definitions contain an abstract description of the various aspects of the object's behavior (the WHAT), but no implementation details (the HOW). Separate DIAS models/applications carry the implementation of object behaviors (the HOW). Any model deemed appropriate, including existing legacy-type models written in other languages, can drive entity object behavior. The DIAS design promotes plug-and-play of alternative models, with minimal recoding of existing applications. The DIAS Context Builder object builds a constructs or scenario for the simulation, based on developer specification and user inputs. Because DIAS is a discrete event simulation system, there is a Simulation Manager object with which all events are processed. Any class that registers to receive events must implement an event handler (method) to process the event during execution. Event handlers can schedule other events; create or remove Entities from the

  1. Structure and Dynamics of Glycosphingolipids in Lipid Bilayers: Insights from Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Ronak Y. Patel

    2011-01-01

    Full Text Available Glycolipids are important constituents of biological membranes, and understanding their structure and dynamics in lipid bilayers provides insights into their physiological and pathological roles. Experimental techniques have provided details into their behavior at model and biological membranes; however, computer simulations are needed to gain atomic level insights. This paper summarizes the insights obtained from MD simulations into the conformational and orientational dynamics of glycosphingolipids and their exposure, hydration, and hydrogen-bonding interactions in membrane environment. The organization of glycosphingolipids in raft-like membranes and their modulation of lipid membrane structure are also reviewed.

  2. Simulation of dynamic systems with Matlab and Simulink

    CERN Document Server

    Klee, Harold

    2011-01-01

    Mathematical ModelingDerivation of a Mathematical ModelDifference EquationsFirst Look at Discrete-Time SystemsCase Study: Population Dynamics (Single Species)Continuous-Time SystemsFirst-Order SystemsSecond-Order SystemsSimulation DiagramsHigher-Order SystemsState VariablesNonlinear SystemsCase Study: Submarine Depth Control SystemElementary Numerical IntegrationDiscrete-Time System Approximation of a Continuous-

  3. Mild Traumatic Brain Injury and Dynamic Simulated Shooting Performance

    Science.gov (United States)

    2016-02-01

    USAARL Report No. 2016-16 Mild Traumatic Brain Injury and Dynamic Simulated Shooting Performance By Ben Lawson1, Bethany Ranes1, Amanda... Form 298 (Rev. 8/98) REPORT DOCUMENTATION PAGE Prescribed by ANSI Std. Z39.18 Form Approved OMB No. 0704-0188 The public reporting burden for this...collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. 1. REPORT

  4. Using Soft Computing Technologies for the Simulation of LCAC Dynamics

    Science.gov (United States)

    2011-09-01

    like all hovercraft , rides on a cushion of air. The air is supplied to the cushion by four centrifugal fans driven by the craft’s gas turbine...vehicle. Additionally, the ability of this RNN simulation to model the dynamics of the LCAC hovercraft suggests the ability to accurately model the...motion of similar hovercraft designs. Because information describing the geometry of the LCAC model was incorporated into the RNN code, it may be

  5. Simulating soil melting with CFD [computational fluid dynamics

    International Nuclear Information System (INIS)

    Hawkes, G.L.

    1997-01-01

    Computational fluid dynamics (CFD) is being used to validate the use of thermal plasma arc vitrification for treatment of contaminated soil. Soil melting is modelled by a CFD calculation code which links electrical fields, heat transport, and natural convection. The developers believe it is the first successful CFD analysis to incorporate a simulated PID (proportional-integral-derivative) controller, which plays a vital role by following the specified electrical power curve. (Author)

  6. Molecular dynamics simulation of nanocrystalline nickel: structure and mechanical properties

    Energy Technology Data Exchange (ETDEWEB)

    Swygenhoven, H. van [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Caro, A. [Comision Nacional de Energia Atomica, San Carlos de Bariloche (Argentina). Centro Atomico Bariloche

    1997-09-01

    Molecular dynamics computer simulations of low temperature elastic and plastic deformation of Ni nanophase samples (3-7 nm) are performed. The samples are polycrystals nucleated from different seeds, with random locations and orientations. Bulk and Young`s modulus, onset of plastic deformation and mechanism responsible for the plastic behaviour are studied and compared with the behaviour of coarse grained samples. (author) 1 fig., 3 refs.

  7. Applying Parallel Processing Techniques to Tether Dynamics Simulation

    Science.gov (United States)

    Wells, B. Earl

    1996-01-01

    The focus of this research has been to determine the effectiveness of applying parallel processing techniques to a sizable real-world problem, the simulation of the dynamics associated with a tether which connects two objects in low earth orbit, and to explore the degree to which the parallelization process can be automated through the creation of new software tools. The goal has been to utilize this specific application problem as a base to develop more generally applicable techniques.

  8. Improved Pyrolysis Micro reactor Design via Computational Fluid Dynamics Simulations

    Science.gov (United States)

    2017-05-23

    NUMBER (Include area code) 23 May 2017 Briefing Charts 25 April 2017 - 23 May 2017 Improved Pyrolysis Micro-reactor Design via Computational Fluid... PYROLYSIS MICRO-REACTOR DESIGN VIA COMPUTATIONAL FLUID DYNAMICS SIMULATIONS Ghanshyam L. Vaghjiani* DISTRIBUTION A: Approved for public release...Approved for public release, distribution unlimited. PA Clearance 17247 Chen-Source (>240 references from SciFinder as of 5/1/17): Flash pyrolysis

  9. Origin, Maintenance and Variability of the Asian Tropopause Aerosol Layer (ATAL): The Roles of Monsoon Dynamics.

    Science.gov (United States)

    Lau, William K M; Yuan, Cheng; Li, Zhanqing

    2018-03-02

    Using NASA MERRA2 daily data, we investigated the origin, maintenance and variability of the Asian Tropopause Aerosol Layer (ATAL) in relation to variations of the Asia Monsoon Anticyclone (AMA) during the summer of 2008. During May-June, abundant quantities of carbon monoxide (CO), carbonaceous aerosols (CA) and dusts are found in the mid- and upper troposphere over India and China, arising from enhanced biomass burning emissions, as well as westerly transport from the Middle East deserts. During July-August, large quantities of dusts transported from the deserts are trapped and accumulate over the southern and eastern foothills of the Tibetan Plateau. Despite strong precipitation washout, ambient CO, CA and dust are lofted by orographically forced deep convection to great elevations, 12-16 km above sea level, via two key pathways over heavily polluted regions: a) the Himalayas-Gangetic Plain, and b) the Sichuan Basin. Upon entering the upper-troposphere-lower-stratosphere, the pollutants are capped by a stable layer near the tropopause, advected and dispersed by the anticyclonic circulation of AMA, forming the ATAL resembling a planetary-scale "double-stem chimney cloud". The development and variability of the ATAL are strongly linked to the seasonal march and intraseasonal (20-30 days and higher frequency) oscillations of the Asian monsoon.

  10. Simulating market dynamics: interactions between consumer psychology and social networks.

    Science.gov (United States)

    Janssen, Marco A; Jager, Wander

    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 model. The main results indicated that the behavioral rules dominating the artificial consumer's decision making determine the resulting market dynamics, such as fashions, lock-in, and unstable renewal. Results also show the importance of psychological variables like social networks, preferences, and the need for identity to explain the dynamics of markets. In this article we extend this work in two directions. First, we will focus on a more systematic investigation of the effects of different network structures. The previous article was based on Watts and Strogatz's approach, which describes the small-world and clustering characteristics in networks. More recent research demonstrated that many large networks display a scale-free power-law distribution for node connectivity. In terms of market dynamics this may imply that a small proportion of consumers may have an exceptional influence on the consumptive behavior of others (hubs, or early adapters). We show that market dynamics is a self-organized property depending on the interaction between the agents' decision-making process (heuristics), the product characteristics (degree of satisfaction of unit of consumption, visibility), and the structure of interactions between agents (size of network and hubs in a social network).

  11. New modelling strategy for IRIS dynamic response simulation

    International Nuclear Information System (INIS)

    Cammi, A.; Ricotti, M. E.; Casella, F.; Schiavo, F.

    2004-01-01

    The pressurized light water cooled, medium power (1000 MWt) IRIS (International Reactor Innovative and Secure) has been under development for four years by an international consortium of over 21 organizations from ten countries. The plant conceptual design was completed in 2001 and the preliminary design is nearing completion. The pre-application licensing process with NRC started in October, 2002 and IRIS is one of the designs considered by US utilities as part of the ESP (Early Site Permit) process. In this paper the development of an adequate modeling and simulation tool for Dynamics and Control tasks is presented. The key features of the developed simulator are: a) Modularity: the system model is built by connecting the models of its components, which are written independently of their boundary conditions; b) Openness: the code of each component model is clearly readable and close to the original equations and easily customised by the experienced user; c) Efficiency: the simulation code is fast; d) Tool support: the simulation tool is based on reliable, tested and well-documented software. To achieve these objectives, the Modelica language was used as a basis for the development of the simulator. The Modelica language is the results of recent advances in the field of object-oriented, multi-physics, dynamic system modelling. The language definition is open-source and it has already been successfully adopted in several industrial fields. To provide the required capabilities for the analysis, specific models for nuclear reactor components have been developed, to be applied for the dynamic simulation of the IRIS integral reactor, albeit keeping general validity for PWR plants. The following Modelica models have been written to satisfy the IRIS modelling requirements and are presented in this paper: neutronics point kinetic, fuel heat transfer, control rods model, including the innovative internal drive mechanism type, and a once-through type steam generator, thus

  12. Impact of human presence on secondary organic aerosols derived from ozone-initiated chemistry in a simulated office environment.

    Science.gov (United States)

    Fadeyi, Moshood O; Weschler, Charles J; Tham, Kwok W; Wu, Wei Y; Sultan, Zuraimi M

    2013-04-16

    Several studies have documented reductions in indoor ozone levels that occur as a consequence of its reactions with the exposed skin, hair and clothing of human occupants. One would anticipate that consumption of ozone via such reactions would impact co-occurring products derived from ozone's reactions with various indoor pollutants. The present study examines this possibility for secondary organic aerosols (SOA) derived from ozone-initiated chemistry with limonene, a commonly occurring indoor terpene. The experiments were conducted at realistic ozone and limonene concentrations in a 240 m(3) chamber configured to simulate a typical open office environment. During an experiment the chamber was either unoccupied or occupied with 18-20 workers. Ozone and particle levels were continuously monitored using a UV photometric ozone analyzer and a fast mobility particle sizer (FMPS), respectively. Under otherwise identical conditions, when workers were present in the simulated office the ozone concentrations were approximately two-thirds and the SOA mass concentrations were approximately one-half of those measured when the office was unoccupied. This was observed whether new or used filters were present in the air handling system. These results illustrate the importance of accounting for occupancy when estimating human exposure to pollutants in various indoor settings.

  13. Dynamic simulation of variable capacity refrigeration systems under abnormal conditions

    International Nuclear Information System (INIS)

    Liang Nan; Shao Shuangquan; Tian Changqing; Yan Yuying

    2010-01-01

    There are often abnormal working conditions at evaporator outlet of a refrigeration system, such as two-phase state in transient process, and it is essential to investigate such transient behaviours for system design and control strategy. In this paper, a dynamic lumped parameter model is developed to simulate the transient behaviours of refrigeration system with variable capacity in both normal and abnormal working conditions. The appropriate discriminant method is adopted to switch the normal and abnormal conditions smoothly and to eliminate the simulated data oscillation. In order to verify the dynamic model, we built a test system with variable frequency compressor, water-cooling condenser, evaporator and electronic expansion valve. Calculated values from the mathematical model show reasonable agreement with the experimental data. The simulation results show that the transient behaviours of the variable capacity refrigeration system in the abnormal working conditions can be calculated reliably with the dynamic model when the compressor rotary speed or the opening of electronic expansion valve changes abruptly.

  14. Energetic Particle Hybrid Simulations for Kinetic Ring Current Dynamics

    Science.gov (United States)

    Amano, T.; Miyoshi, Y.; Seki, K.

    2016-12-01

    The energetic ring current particles dominate the plasma pressure in the inner magnetosphere. Therefore, it is essential to take into account the ring current dynamics in understanding the various inner magnetospheric phenomena. It has been known that the Magnetohydrodynamics (MHD) approximation is not adequate in numerical modeling of the ring current dynamics and the kinetic effect associated with the ring current ions must be included in a self-consistent manner. In particular, the so-called drift-bounce resonance including finite Larmor radius correction has been considered to be a plausible mechanism for internal excitation of ULF waves. However, the scenario has not been confirmed in a self-consistent simulation. We have developed a new three-dimensional numerical simulation code that incorporates the self-consistent coupling between the fully kinetic ring current particle dynamics and the cold background plasma. In other words, it is essentially a hybrid code that solves the ring current ions by using the particle-in-cell method, whereas the two-fluid approximation is adopted for the background electron and proton fluids. The coupling between the two populations has been introduced in a systematic manner. By performing kinetic temperature-anisotropy driven instabilities, we show that the code is indeed capable of describing the kinetic effect associated with the ring current ions. We also discuss three-dimensional simulation results using an approximate magnetosphere-like equilibrium as an initial condition. The initial equilibrium was obtained by iteratively solving a Grad-Shafranov-like equation for an anisotropic bounce-averaged ring current pressure distribution in a two-dimensional dipole-like potential magnetic field. Depending on parameters, we believe that the simulation model should be able to reproduce ULF wave excitation via drift-bounce resonance. Simulation results with different plasma beta, temperature anisotropy, and pressure gradient scale

  15. 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

  16. Molecular dynamics simulations of lysozyme in water/sugar solutions

    Energy Technology Data Exchange (ETDEWEB)

    Lerbret, A. [Department of Food Science, Cornell University, 101 Stocking Hall, Ithaca, NY 14853 (United States); Affouard, F. [Laboratoire de Dynamique et Structure des Materiaux Moleculaires, UMR CNRS 8024, Universite Lille I, 59655 Villeneuve d' Ascq Cedex (France)], E-mail: frederic.affouard@univ-lille1.fr; Bordat, P. [Laboratoire de Chimie Theorique et de Physico-Chimie Moleculaire, UMR 5624, Universite de Pau et des Pays de l' Adour, 64000 Pau (France); Hedoux, A.; Guinet, Y.; Descamps, M. [Laboratoire de Dynamique et Structure des Materiaux Moleculaires, UMR CNRS 8024, Universite Lille I, 59655 Villeneuve d' Ascq Cedex (France)

    2008-04-18

    Structural and dynamical properties of the solvent at the protein/solvent interface have been investigated by molecular dynamics simulations of lysozyme in trehalose, maltose and sucrose solutions. Results are discussed in the framework of the bioprotection phenomena. The analysis of the relative concentration of water oxygen atoms around lysozyme suggests that lysozyme is preferentially hydrated. When comparing the three sugars, trehalose is seen more excluded than maltose and sucrose. The preferential exclusion of sugars from the protein surface induces some differences in the behavior of trehalose and maltose, particularly at 50 and 60 wt% concentrations, that are not observed experimentally in binary sugar/mixtures. The dynamical slowing down of the solvent is suggested to mainly arise from the homogeneity of the water/sugar matrices controlled by the percolation of the sugar hydrogen bonds networks. Furthermore, lysozyme strongly increases relaxation times of solvent molecules at the protein/solvent interface.

  17. Reweighted ensemble dynamics simulations: Theory, improvement, and application

    Science.gov (United States)

    Gong, Lin-Chen; Zhou, Xin; Ouyang, Zhong-Can

    2015-06-01

    Based on multiple parallel short molecular dynamics simulation trajectories, we designed the reweighted ensemble dynamics (RED) method to more efficiently sample complex (biopolymer) systems, and to explore their hierarchical metastable states. Here we further present an improvement to depress statistical errors of the RED and we discuss a few keys in practical application of the RED, provide schemes on selection of basis functions, and determination of the free parameter in the RED. We illustrate the application of the improvements in two toy models and in the solvated alanine dipeptide. The results show the RED enables us to capture the topology of multiple-state transition networks, to detect the diffusion-like dynamical behavior in an entropy-dominated system, and to identify solvent effects in the solvated peptides. The illustrations serve as general applications of the RED in more complex biopolymer systems. Project supported by the National Natural Science Foundation of China (Grant No. 11175250).

  18. Molecular dynamics simulations of lysozyme in water/sugar solutions

    International Nuclear Information System (INIS)

    Lerbret, A.; Affouard, F.; Bordat, P.; Hedoux, A.; Guinet, Y.; Descamps, M.

    2008-01-01

    Structural and dynamical properties of the solvent at the protein/solvent interface have been investigated by molecular dynamics simulations of lysozyme in trehalose, maltose and sucrose solutions. Results are discussed in the framework of the bioprotection phenomena. The analysis of the relative concentration of water oxygen atoms around lysozyme suggests that lysozyme is preferentially hydrated. When comparing the three sugars, trehalose is seen more excluded than maltose and sucrose. The preferential exclusion of sugars from the protein surface induces some differences in the behavior of trehalose and maltose, particularly at 50 and 60 wt% concentrations, that are not observed experimentally in binary sugar/mixtures. The dynamical slowing down of the solvent is suggested to mainly arise from the homogeneity of the water/sugar matrices controlled by the percolation of the sugar hydrogen bonds networks. Furthermore, lysozyme strongly increases relaxation times of solvent molecules at the protein/solvent interface

  19. Two-Speed Gearbox Dynamic Simulation Predictions and Test Validation

    Science.gov (United States)

    Lewicki, David G.; DeSmidt, Hans; Smith, Edward C.; Bauman, Steven W.

    2010-01-01

    Dynamic simulations and experimental validation tests were performed on a two-stage, two-speed gearbox as part of the drive system research activities of the NASA Fundamental Aeronautics Subsonics Rotary Wing Project. The gearbox was driven by two electromagnetic motors and had two electromagnetic, multi-disk clutches to control output speed. A dynamic model of the system was created which included a direct current electric motor with proportional-integral-derivative (PID) speed control, a two-speed gearbox with dual electromagnetically actuated clutches, and an eddy current dynamometer. A six degree-of-freedom model of the gearbox accounted for the system torsional dynamics and included gear, clutch, shaft, and load inertias as well as shaft flexibilities and a dry clutch stick-slip friction model. Experimental validation tests were performed on the gearbox in the NASA Glenn gear noise test facility. Gearbox output speed and torque as well as drive motor speed and current were compared to those from the analytical predictions. The experiments correlate very well with the predictions, thus validating the dynamic simulation methodologies.

  20. Large scale molecular dynamics simulations of nuclear pasta

    Science.gov (United States)

    Horowitz, C. J.; Berry, D.; Briggs, C.; Chapman, M.; Clark, E.; Schneider, A.

    2014-09-01

    We report large-scale molecular dynamics simulations of nuclear pasta using from 50,000 to more than 3,000,000 nucleons. We use a simple phenomenological two-nucleon potential that reproduces nuclear saturation. We find a complex ``nuclear waffle'' phase in addition to more conventional rod, plate, and sphere phases. We also find long-lived topological defects involving screw like dislocations that may reduce the electrical conductivity and thermal conductivity of lasagna phases. From MD trajectories we calculate a variety of quantities including static structure factor, dynamical response function, shear modulus and breaking strain. We report large-scale molecular dynamics simulations of nuclear pasta using from 50,000 to more than 3,000,000 nucleons. We use a simple phenomenological two-nucleon potential that reproduces nuclear saturation. We find a complex ``nuclear waffle'' phase in addition to more conventional rod, plate, and sphere phases. We also find long-lived topological defects involving screw like dislocations that may reduce the electrical conductivity and thermal conductivity of lasagna phases. From MD trajectories we calculate a variety of quantities including static structure factor, dynamical response function, shear modulus and breaking strain. Supported in parts by DOE Grants No. DE-FG02-87ER40365 (Indiana University) and No. DE-SC0008808 (NUCLEI SciDAC Collaboration).

  1. A Dynamical Training and Design Simulator for Active Catheters

    Directory of Open Access Journals (Sweden)

    Georges Dumont

    2008-11-01

    Full Text Available This work addresses the design of an active multi-link micro-catheter actuated by Shape Memory Alloy (SMA micro actuators. This may be a response to one medical major demand on such devices, which will be useful for surgical explorations and interventions. In this paper, we focus on a training and design simulator dedicated to such catheters. This simulator is based on an original simulation platform (OpenMASK. The catheter is a robotic system, which is evaluated by a dynamical simulation addressing a navigation task in its environment. The design of the prototype and its mechanical model are presented. We develop an interaction model for contact. This model uses a real medical database for which distance cartography is proposed. Then we focus on an autonomous control model based on a multi-agent approach and including the behaviour description of the SMA actuators. Results of mechanical simulations including interaction with the ducts are presented. Furthermore, the interest of such a simulator is presented by applying virtual prototyping techniques for the design optimization. This optimization process is achieved by using genetic algorithms at different stages with respect to the specified task.

  2. Molecular dynamics simulation of thermophysical properties of undercooled liquid cobalt

    International Nuclear Information System (INIS)

    Han, X J; Wang, J Z; Chen, M; Guo, Z Y

    2004-01-01

    Molecular dynamics simulations with two different embedded-atom-method (EAM) potentials are applied to calculate the density, specific heat and self-diffusion coefficient of liquid cobalt at temperatures above and below the melting temperature. Simulation shows that Pasianot's EAM model of cobalt constructed on the basis of a hcp structure is more successful than Stoop's EAM model in the framework of a fcc structure in predicting the thermophysical properties of liquid cobalt. Simulations with Pasianot's EAM model indicate that the density fits into ρ = 7.49-9.17 x 10 -4 (T- T m ) g cm -3 , and the self-diffusion coefficient is given by D = 1.291 x 10 -7 exp(-48 795.71/RT) m 2 s -1 . Dissimilar to the linear dependence of the density and the Arrhenius dependence of the self-diffusion coefficient on temperature, the specific heat shows almost a constant value of 38.595 ± 0.084 J mol -1 K -1 within the temperature range of simulation. The simulated properties of liquid cobalt are compared with experimental data available. Comparisons show reasonable agreements between the simulated results from Pasianot's EAM model and experimental data

  3. A Dynamical Training and Design Simulator for Active Catheters

    Directory of Open Access Journals (Sweden)

    Georges Dumont

    2004-12-01

    Full Text Available This work addresses the design of an active multi-link micro-catheter actuated by Shape Memory Alloy (SMA micro actuators. This may be a response to one medical major demand on such devices, which will be useful for surgical explorations and interventions. In this paper, we focus on a training and design simulator dedicated to such catheters. This simulator is based on an original simulation platform (OpenMASK. The catheter is a robotic system, which is evaluated by a dynamical simulation addressing a navigation task in its environment. The design of the prototype and its mechanical model are presented. We develop an interaction model for contact. This model uses a real medical database for which distance cartography is proposed. Then we focus on an autonomous control model based on a multi-agent approach and including the behaviour description of the SMA actuators. Results of mechanical simulations including interaction with the ducts are presented. Furthermore, the interest of such a simulator is presented by applying virtual prototyping techniques for the design optimization. This optimization process is achieved by using genetic algorithms at different stages with respect to the specified task.

  4. Molecular dynamics simulation of pervaporation in zeolite membranes

    Science.gov (United States)

    Jia, W.; Murad, S.

    The pervaporation separation of liquid mixtures of water/ethanol and water/methanol using three zeolite (Silicalite, NaA and Chabazite) membranes has been examined using the method of molecular dynamics. The main goal of this study was to identify intermolecular interactions between water, methanol, ethanol and the membrane surface that play a critical role in the separations. This would then allow better membranes to be designed more efficiently and systematically than the trial-and-error procedures often being used. Our simulations correctly exhibited all the qualitative experimental observations for these systems, including the hydrophobic or hydrophilic behaviour of zeolite membranes. The simulations showed that, for Silicalite zeolite, the separation is strongly influenced by the selective adsorption of ethanol. The separation factor, as a consequence, increases almost exponentially as the ethanol composition decreases. For ethanol dehydration in NaA and Chabazite, pore size was found to play a very important role in the separation; very high separation factors were therefore possible. Simulations were also used to investigate the effect of pore structure, feed compositions and operating conditions on the pervaporation efficiency. Finally, our simulations also demonstrated that molecular simulations could serve as a useful screening tool to determine the suitability of a membrane for potential pervaporation separation applications. Simulations can cost only a small fraction of an experiment, and can therefore be used to design experiments most likely to be successful.

  5. Aerosol indirect effects in a multi-scale aerosol-climate model PNNL-MMF

    Directory of Open Access Journals (Sweden)

    M. Wang

    2011-06-01

    Full Text Available Much of the large uncertainty in estimates of anthropogenic aerosol effects on climate arises from the multi-scale nature of the interactions between aerosols, clouds and dynamics, which are difficult to represent in conventional general circulation models (GCMs. In this study, we use a multi-scale aerosol-climate model that treats aerosols and clouds across multiple scales to study aerosol indirect effects. This multi-scale aerosol-climate model is an extension of a multi-scale modeling framework (MMF model that embeds a cloud-resolving model (CRM within each vertical column of a GCM grid. The extension allows a more physically-based treatment of aerosol-cloud interactions in both stratiform and convective clouds on the global scale in a computationally feasible way. Simulated model fields, including liquid water path (LWP, ice water path, cloud fraction, shortwave and longwave cloud forcing, precipitation, water vapor, and cloud droplet number concentration are in reasonable agreement with observations. The new model performs quantitatively similar to the previous version of the MMF model in terms of simulated cloud fraction and precipitation. The simulated change in shortwave cloud forcing from anthropogenic aerosols is −0.77 W m−2, which is less than half of that (−1.79 W m−2 calculated by the host GCM (NCAR CAM5 with traditional cloud parameterizations and is also at the low end of the estimates of other conventional global aerosol-climate models. The smaller forcing in the MMF model is attributed to a smaller (3.9 % increase in LWP from preindustrial conditions (PI to present day (PD compared with 15.6 % increase in LWP in stratiform clouds in CAM5. The difference is caused by a much smaller response in LWP to a given perturbation in cloud condensation nuclei (CCN concentrations from PI to PD in the MMF (about one-third of that in CAM5, and, to a lesser extent, by a smaller relative increase in CCN

  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. Numerical Simulation of the Direct Radiative Effects of Dust Aerosol on the East Asian Winter Monsoon

    Directory of Open Access Journals (Sweden)

    Hui Sun

    2015-01-01

    Full Text Available Variations of the East Asian winter monsoon (EAWM induced by dust aerosol are studied by using a regional climate model (RegCM4/Dust. Dust coupled and uncoupled experiments are carried out for the past decade (2000–2009. The coupled RegCM4 captures three centers of dust mixing ratio (DMR located in the Taklamakan Desert, western Inner Mongolia, and northern Xinjiang, respectively, with maximum values greater than 500 µg kg−1 in winter. The surface total radiation change induced by dust is negative, and its central value of −8 W m−2 results in surface temperature cooling by 1.5°C in winter. Dust induced radiation change at the top of the atmosphere (TOA is also negative in Northern China, except over the Tibetan Plateau (TP, and up to −5 W m−2 in Central China. Dust cooling effects increase the sea level pressure (SLP gradient between land and ocean, the cold surge frequency, and the East Asian jet stream (EAJ intensity and then enhance the EAWM. The dry and cold wind pervade most areas of East Asia, suppressing large-scale precipitation and eventually leading to a rainfall decrease of about 10–30% in Northern China and the middle Yangtze River Valley.

  8. Simulated impacts of insect defoliation on forest carbon dynamics

    International Nuclear Information System (INIS)

    Medvigy, D; Clark, K L; Skowronski, N S; Schäfer, K V R

    2012-01-01

    Many temperate and boreal forests are subject to insect epidemics. In the eastern US, over 41 million meters squared of tree basal area are thought to be at risk of gypsy moth defoliation. However, the decadal-to-century scale implications of defoliation events for ecosystem carbon dynamics are not well understood. In this study, the effects of defoliation intensity, periodicity and spatial pattern on the carbon cycle are investigated in a set of idealized model simulations. A mechanistic terrestrial biosphere model, ecosystem demography model 2, is driven with observations from a xeric oak–pine forest located in the New Jersey Pine Barrens. Simulations indicate that net ecosystem productivity (equal to photosynthesis minus respiration) decreases linearly with increasing defoliation intensity. However, because of interactions between defoliation and drought effects, aboveground biomass exhibits a nonlinear decrease with increasing defoliation intensity. The ecosystem responds strongly with both reduced productivity and biomass loss when defoliation periodicity varies from 5 to 15 yr, but exhibits a relatively weak response when defoliation periodicity varies from 15 to 60 yr. Simulations of spatially heterogeneous defoliation resulted in markedly smaller carbon stocks than simulations with spatially homogeneous defoliation. These results show that gypsy moth defoliation has a large effect on oak–pine forest biomass dynamics, functioning and its capacity to act as a carbon sink. (letter)

  9. Dispersion analysis techniques within the space vehicle dynamics simulation program

    Science.gov (United States)

    Snow, L. S.; Kuhn, A. E.

    1975-01-01

    The Space Vehicle Dynamics Simulation (SVDS) program was evaluated as a dispersion analysis tool. The Linear Error Analysis (LEA) post processor was examined in detail and simulation techniques relative to conducting a dispersion analysis using the SVDS were considered. The LEA processor is a tool for correlating trajectory dispersion data developed by simulating 3 sigma uncertainties as single error source cases. The processor combines trajectory and performance deviations by a root-sum-square (RSS process) and develops a covariance matrix for the deviations. Results are used in dispersion analyses for the baseline reference and orbiter flight test missions. As a part of this study, LEA results were verified as follows: (A) Hand calculating the RSS data and the elements of the covariance matrix for comparison with the LEA processor computed data. (B) Comparing results with previous error analyses. The LEA comparisons and verification are made at main engine cutoff (MECO).

  10. Simulation of Tailrace Hydrodynamics Using Computational Fluid Dynamics Models; FINAL

    International Nuclear Information System (INIS)

    Cook, Chris B; Richmond, Marshall C

    2001-01-01

    This report investigates the feasibility of using computational fluid dynamics (CFD) tools to investigate hydrodynamic flow fields surrounding the tailrace zone below large hydraulic structures. Previous and ongoing studies using CFD tools to simulate gradually varied flow with multiple constituents and forebay/intake hydrodynamics have shown that CFD tools can provide valuable information for hydraulic and biological evaluation of fish passage near hydraulic structures. These studies however are incapable of simulating the rapidly varying flow fields that involving breakup of the free-surface, such as those through and below high flow outfalls and spillways. Although the use of CFD tools for these types of flow are still an active area of research, initial applications discussed in this report show that these tools are capable of simulating the primary features of these highly transient flow fields

  11. Dynamic simulation of the 2 MWt slowpoke heating reactor

    International Nuclear Information System (INIS)

    Tseng, C.M.; Lepp, R.M.

    1982-04-01

    A 2 MWt SLOWPOKE reactor, intended for commercial space heating, is being developed at the Chalk River Nuclear Laboratories. A small-signal dynamic simulation of this reactor, without closed-loop control, was developed. Basic equations were used to describe the physical phenomena in each kf the eight reactor subsystems. These equations were then linearized about the normal operation conditions and rearranged in a dimensionless form for implementation. The overall simulation is non-linear. Slow transient responses (minutes to days) of the simulation to both reactivity and temperature perturbations were measured at full power. In all cases the system reached a new steady state in times varying from 12 h to 250 h. These results illustrate the benefits of the inherent negative reactivity feedback of this reactor concept. The addition of closed-loop control using core outlet temperature as the controlled variable to move a beryllium reflector is also examined

  12. Simulation of Tailrace Hydrodynamics Using Computational Fluid Dynamics Models

    Energy Technology Data Exchange (ETDEWEB)

    Cook, Christopher B.; Richmond, Marshall C.

    2001-05-01

    This report investigates the feasibility of using computational fluid dynamics (CFD) tools to investigate hydrodynamic flow fields surrounding the tailrace zone below large hydraulic structures. Previous and ongoing studies using CFD tools to simulate gradually varied flow with multiple constituents and forebay/intake hydrodynamics have shown that CFD tools can provide valuable information for hydraulic and biological evaluation of fish passage near hydraulic structures. These studies however are incapable of simulating the rapidly varying flow fields that involving breakup of the free-surface, such as those through and below high flow outfalls and spillways. Although the use of CFD tools for these types of flow are still an active area of research, initial applications discussed in this report show that these tools are capable of simulating the primary features of these highly transient flow fields.

  13. Molecular dynamics simulation of gold cluster growth during sputter deposition

    Energy Technology Data Exchange (ETDEWEB)

    Abraham, J. W., E-mail: abraham@theo-physik.uni-kiel.de; Bonitz, M., E-mail: bonitz@theo-physik.uni-kiel.de [Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, Leibnizstraße 15, D-24098 Kiel (Germany); Strunskus, T.; Faupel, F. [Institut für Materialwissenschaft, Lehrstuhl für Materialverbunde, Christian-Albrechts-Universität zu Kiel, Kaiserstraße 2, D-24143 Kiel (Germany)

    2016-05-14

    We present a molecular dynamics simulation scheme that we apply to study the time evolution of the self-organized growth process of metal cluster assemblies formed by sputter-deposited gold atoms on a planar surface. The simulation model incorporates the characteristics of the plasma-assisted deposition process and allows for an investigation over a wide range of deposition parameters. It is used to obtain data for the cluster properties which can directly be compared with recently published experimental data for gold on polystyrene [M. Schwartzkopf et al., ACS Appl. Mater. Interfaces 7, 13547 (2015)]. While good agreement is found between the two, the simulations additionally provide valuable time-dependent real-space data of the surface morphology, some of whose details are hidden in the reciprocal-space scattering images that were used for the experimental analysis.

  14. Lightweight computational steering of very large scale molecular dynamics simulations

    International Nuclear Information System (INIS)

    Beazley, D.M.

    1996-01-01

    We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is extremely easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations and networks. We demonstrate how we have used this system to manipulate data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show how this approach can be used to build systems that integrate common scripting languages (including Tcl/Tk, Perl, and Python), simulation code, user extensions, and commercial data analysis packages

  15. Beam dynamics simulations using a parallel version of PARMILA

    International Nuclear Information System (INIS)

    Ryne, R.D.

    1996-01-01

    The computer code PARMILA has been the primary tool for the design of proton and ion linacs in the United States for nearly three decades. Previously it was sufficient to perform simulations with of order 10000 particles, but recently the need to perform high resolution halo studies for next-generation, high intensity linacs has made it necessary to perform simulations with of order 100 million particles. With the advent of massively parallel computers such simulations are now within reach. Parallel computers already make it possible, for example, to perform beam dynamics calculations with tens of millions of particles, requiring over 10 GByte of core memory, in just a few hours. Also, parallel computers are becoming easier to use thanks to the availability of mature, Fortran-like languages such as Connection Machine Fortran and High Performance Fortran. We will describe our experience developing a parallel version of PARMILA and the performance of the new code

  16. Direct radiative effects of dust aerosols emitted from the Tibetan Plateau on the East Asian summer monsoon – a regional climate model simulation

    Directory of Open Access Journals (Sweden)

    H. Sun

    2017-11-01

    Full Text Available While dust aerosols emitted from major Asian sources such as Taklimakan and Gobi deserts have been shown to have strong effect on Asian monsoon and climate, the role of dust emitted from Tibetan Plateau (TP itself, where aerosols can directly interact with the TP heat pump because of their physical proximity both in location and elevation, has not been examined. This study uses the dust-coupled RegCM4.1 regional climate model (RCM to simulate the spatiotemporal distribution of dust aerosols originating within the TP and their radiative effects on the East Asian summer monsoon (EASM during both heavy and light dust years. Two 20-year simulations with and without the dust emission from TP showed that direct radiative cooling in the mid-troposphere induced by the TP locally produced dust aerosols resulted in an overall anticyclonic circulation anomaly in the low troposphere centered over the TP region. The northeasterly anomaly in the EASM region reduces its strength considerably. The simulations found a significant negative correlation between the TP column dust load produced by local emissions and the corresponding anomaly in the EASM index (r = −0.46. The locally generated TP dust can cause surface cooling far downstream in Bohai Gulf and the China–North Korea border area through stationary Rossby wave propagation. Although dust from within TP (mainly Qaidam Basin is a relatively small portion of total Asian aerosols, its impacts on Asian monsoon and climate seems disproportionately large, likely owning to its higher elevation within TP itself.

  17. cellGPU: Massively parallel simulations of dynamic vertex models

    Science.gov (United States)

    Sussman, Daniel M.

    2017-10-01

    Vertex models represent confluent tissue by polygonal or polyhedral tilings of space, with the individual cells interacting via force laws that depend on both the geometry of the cells and the topology of the tessellation. This dependence on the connectivity of the cellular network introduces several complications to performing molecular-dynamics-like simulations of vertex models, and in particular makes parallelizing the simulations difficult. cellGPU addresses this difficulty and lays the foundation for massively parallelized, GPU-based simulations of these models. This article discusses its implementation for a pair of two-dimensional models, and compares the typical performance that can be expected between running cellGPU entirely on the CPU versus its performance when running on a range of commercial and server-grade graphics cards. By implementing the calculation of topological changes and forces on cells in a highly parallelizable fashion, cellGPU enables researchers to simulate time- and length-scales previously inaccessible via existing single-threaded CPU implementations. Program Files doi:http://dx.doi.org/10.17632/6j2cj29t3r.1 Licensing provisions: MIT Programming language: CUDA/C++ Nature of problem: Simulations of off-lattice "vertex models" of cells, in which the interaction forces depend on both the geometry and the topology of the cellular aggregate. Solution method: Highly parallelized GPU-accelerated dynamical simulations in which the force calculations and the topological features can be handled on either the CPU or GPU. Additional comments: The code is hosted at https://gitlab.com/dmsussman/cellGPU, with documentation additionally maintained at http://dmsussman.gitlab.io/cellGPUdocumentation

  18. Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins

    DEFF Research Database (Denmark)

    Maragakis, Paul; Lindorff-Larsen, Kresten; Eastwood, Michael P

    2008-01-01

    . Molecular dynamics (MD) simulation provides a complementary approach to the study of protein dynamics on similar time scales. Comparisons between NMR spectroscopy and MD simulations can be used to interpret experimental results and to improve the quality of simulation-related force fields and integration...

  19. Molecular dynamics simulation for PBR pebble tracking simulation via a random walk approach using Monte Carlo simulation.

    Science.gov (United States)

    Lee, Kyoung O; Holmes, Thomas W; Calderon, Adan F; Gardner, Robin P

    2012-05-01

    Using a Monte Carlo (MC) simulation, random walks were used for pebble tracking in a two-dimensional geometry in the presence of a biased gravity field. We investigated the effect of viscosity damping in the presence of random Gaussian fluctuations. The particle tracks were generated by Molecular Dynamics (MD) simulation for a Pebble Bed Reactor. The MD simulations were conducted in the interaction of noncohesive Hertz-Mindlin theory where the random walk MC simulation has a correlation with the MD simulation. This treatment can easily be extended to include the generation of transient gamma-ray spectra from a single pebble that contains a radioactive tracer. Then the inverse analysis thereof could be made to determine the uncertainty of the realistic measurement of transient positions of that pebble by any given radiation detection system designed for that purpose. Copyright © 2011 Elsevier Ltd. All rights reserved.

  20. Monte Carlo-based simulation of dynamic jaws tomotherapy

    International Nuclear Information System (INIS)

    Sterpin, E.; Chen, Y.; Chen, Q.; Lu, W.; Mackie, T. R.; Vynckier, S.

    2011-01-01

    Purpose: Original TomoTherapy systems may involve a trade-off between conformity and treatment speed, the user being limited to three slice widths (1.0, 2.5, and 5.0 cm). This could be overcome by allowing the jaws to define arbitrary fields, including very small slice widths (<1 cm), which are challenging for a beam model. The aim of this work was to incorporate the dynamic jaws feature into a Monte Carlo (MC) model called TomoPen, based on the MC code PENELOPE, previously validated for the original TomoTherapy system. Methods: To keep the general structure of TomoPen and its efficiency, the simulation strategy introduces several techniques: (1) weight modifiers to account for any jaw settings using only the 5 cm phase-space file; (2) a simplified MC based model called FastStatic to compute the modifiers faster than pure MC; (3) actual simulation of dynamic jaws. Weight modifiers computed with both FastStatic and pure MC were compared. Dynamic jaws simulations were compared with the convolution/superposition (C/S) of TomoTherapy in the ''cheese'' phantom for a plan with two targets longitudinally separated by a gap of 3 cm. Optimization was performed in two modes: asymmetric jaws-constant couch speed (''running start stop,'' RSS) and symmetric jaws-variable couch speed (''symmetric running start stop,'' SRSS). Measurements with EDR2 films were also performed for RSS for the formal validation of TomoPen with dynamic jaws. Results: Weight modifiers computed with FastStatic were equivalent to pure MC within statistical uncertainties (0.5% for three standard deviations). Excellent agreement was achieved between TomoPen and C/S for both asymmetric jaw opening/constant couch speed and symmetric jaw opening/variable couch speed, with deviations well within 2%/2 mm. For RSS procedure, agreement between C/S and measurements was within 2%/2 mm for 95% of the points and 3%/3 mm for 98% of the points, where dose is greater than 30% of the prescription dose (gamma analysis

  1. 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

  2. Reaction Ensemble Molecular Dynamics: Direct Simulation of the Dynamic Equilibrium Properties of Chemically Reacting Mixtures

    Czech Academy of Sciences Publication Activity Database

    Brennan, J.K.; Lísal, Martin; Gubbins, K.E.; Rice, B.M.

    2004-01-01

    Roč. 70, č. 6 (2004), 0611031-0611034 ISSN 1063-651X R&D Projects: GA ČR GA203/03/1588 Grant - others:NSF(US) CTS-0211792 Institutional research plan: CEZ:AV0Z4072921 Keywords : reacting systems * simulation * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.352, year: 2004

  3. Parallel Cellular Automata-based simulation of laser dynamics using dynamic load balancing

    NARCIS (Netherlands)

    Guisado, J.L.; Fernández de Vega, F.; Jiménez Morales, F.; Iskra, K.A.; Sloot, P.M.A.; Garnica, Ó.

    2008-01-01

    In order to analyze the feasibility of executing a parallel bioinspired model of laser dynamics on a heterogeneous non-dedicated cluster, we evaluate its performance including artificial load to simulate other tasks or jobs submitted by other users. As the model is based on a synchronous cellular

  4. Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesicles

    NARCIS (Netherlands)

    Marrink, SJ; Mark, AE

    2003-01-01

    Here, we use coarse grained molecular dynamics (MD) simulations to study the spontaneous aggregation of dipalmitoylphosphatidylcholine (DPPC) lipids into small unilamellar vesicles. We show that the aggregation process occurs on a nanosecond time scale, with bicelles and cuplike vesicles formed at

  5. Dynamic Simulation in the Processing Industries: Case Studies from Mobil Experience

    Directory of Open Access Journals (Sweden)

    J.W. Womack

    1985-10-01

    Full Text Available This paper provides an overview of Mobil's recent use of dynamic simulation. It provides examples of applications to capital projects, to operator training, and to existing facilities. Techniques and methodology of dynamic simulation are considered. Desirable future developments for dynamic simulation software are discussed.

  6. Machine learning molecular dynamics for the simulation of infrared spectra.

    Science.gov (United States)

    Gastegger, Michael; Behler, Jörg; Marquetand, Philipp

    2017-10-01

    Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio molecular dynamics simulations. While these simulations are usually extremely time consuming even for small molecules, we overcome these limitations by leveraging the power of a variety of machine learning techniques, not only accelerating simulations by several orders of magnitude, but also greatly extending the size of systems that can be treated. To this end, we develop a molecular dipole moment model based on environment dependent neural network charges and combine it with the neural network potential approach of Behler and Parrinello. Contrary to the prevalent big data philosophy, we are able to obtain very accurate machine learning models for the prediction of infrared spectra based on only a few hundreds of electronic structure reference points. This is made possible through the use of molecular forces during neural network potential training and the introduction of a fully automated sampling scheme. We demonstrate the power of our machine learning approach by applying it to model the infrared spectra of a methanol molecule, n -alkanes containing up to 200 atoms and the protonated alanine tripeptide, which at the same time represents the first application of machine learning techniques to simulate the dynamics of a peptide. In all of these case studies we find an excellent agreement between the infrared spectra predicted via machine learning models and the respective theoretical and experimental spectra.

  7. Preliminary analysis of the dynamic heliosphere by MHD simulations

    International Nuclear Information System (INIS)

    Washimi, H.; Zank, G. P.; Tanaka, T.

    2006-01-01

    A preliminary analysis of the dynamic heliosphere to estimate the termination shock (TS) distance from the sun around the time when Voyager 1 passed the termination shock at December 16, 2004 is performed by using MHD simulations. For input to this simulation, we use the Voyager 2 solar-wind data. We first find a stationary solution of the 3-D outer heliosphere by assigning a set of LISM parameters as our outer boundary conditions and then the dynamical analysis is performed. The model TS crossing is within 6 months of the observed date. The TS is pushed outward every time a high ram-pressure solar wind pulse arrives. After the end of the high ram-pressure wind, the TS shock shrinks inward. When the last Halloween event passed through the TS at DOY 250, 2004, the TS began to shrink inward very quickly and the TS crossed V1. The highest inward speed of the TS is over 400 km/s. The high ram-pressure solar wind transmitted through the TS becomes a high thermal-pressure plasma in the heliosheath, acting to push the TS inward. This suggests that the position of the TS is determined not only by the steady-state pressure balance condition between the solar wind ram-pressure and the LISM pressure, but by the dynamical ram pressure too. The period when the high ram-pressure solar wind arrives at the TS shock seems to correspond to the period of the TS particle event (Stone et al, 2005, Decker et al., 2005). The TS crossing date will be revised in future simulations using a more appropriate set of parameters for the LISM. This will enable us to undertake a detailed comparison of the simulation results with the TS particle events

  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. Parachute-Payload System Flight Dynamics and Trajectory Simulation

    Directory of Open Access Journals (Sweden)

    Giorgio Guglieri

    2012-01-01

    Full Text Available The work traces a general procedure for the design of a flight simulation tool still representative of the major flight physics of a parachute-payload system along decelerated trajectories. An example of limited complexity simulation models for a payload decelerated by one or more parachutes is given, including details and implementation features usually omitted as the focus of the research in this field is typically on the investigation of mission design issues, rather than addressing general implementation guidelines for the development of a reconfigurable simulation tool. The dynamics of the system are modeled through a simple multibody model that represents the expected behavior of an entry vehicle during the terminal deceleration phase. The simulators are designed according to a comprehensive vision that enforces the simplification of the coupling mechanism between the payload and the parachute, with an adequate level of physical insight still available. The results presented for a realistic case study define the sensitivity of the simulation outputs to the functional complexity of the mathematical model. Far from being an absolute address for the software designer, this paper tries to contribute to the area of interest with some technical considerations and clarifications.

  10. 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

  11. A dynamic motion simulator for future European docking systems

    Science.gov (United States)

    Brondino, G.; Marchal, PH.; Grimbert, D.; Noirault, P.

    1990-01-01

    Europe's first confrontation with docking in space will require extensive testing to verify design and performance and to qualify hardware. For this purpose, a Docking Dynamics Test Facility (DDTF) was developed. It allows reproduction on the ground of the same impact loads and relative motion dynamics which would occur in space during docking. It uses a 9 degree of freedom, servo-motion system, controlled by a real time computer, which simulates the docking spacecraft in a zero-g environment. The test technique involves and active loop based on six axis force and torque detection, a mathematical simulation of individual spacecraft dynamics, and a 9 degree of freedom servomotion of which 3 DOFs allow extension of the kinematic range to 5 m. The configuration was checked out by closed loop tests involving spacecraft control models and real sensor hardware. The test facility at present has an extensive configuration that allows evaluation of both proximity control and docking systems. It provides a versatile tool to verify system design, hardware items and performance capabilities in the ongoing HERMES and COLUMBUS programs. The test system is described and its capabilities are summarized.

  12. Pattern Recognition for a Flight Dynamics Monte Carlo Simulation

    Science.gov (United States)

    Restrepo, Carolina; Hurtado, John E.

    2011-01-01

    The design, analysis, and verification and validation of a spacecraft relies heavily on Monte Carlo simulations. Modern computational techniques are able to generate large amounts of Monte Carlo data but flight dynamics engineers lack the time and resources to analyze it all. The growing amounts of data combined with the diminished available time of engineers motivates the need to automate the analysis process. Pattern recognition algorithms are an innovative way of analyzing flight dynamics data efficiently. They can search large data sets for specific patterns and highlight critical variables so analysts can focus their analysis efforts. This work combines a few tractable pattern recognition algorithms with basic flight dynamics concepts to build a practical analysis tool for Monte Carlo simulations. Current results show that this tool can quickly and automatically identify individual design parameters, and most importantly, specific combinations of parameters that should be avoided in order to prevent specific system failures. The current version uses a kernel density estimation algorithm and a sequential feature selection algorithm combined with a k-nearest neighbor classifier to find and rank important design parameters. This provides an increased level of confidence in the analysis and saves a significant amount of time.

  13. Simulation error propagation for a dynamic rod worth measurement technique

    International Nuclear Information System (INIS)

    Kastanya, D.F.; Turinsky, P.J.

    1996-01-01

    KRSKO nuclear station, subsequently adapted by Westinghouse, introduced the dynamic rod worth measurement (DRWM) technique for measuring pressurized water reactor rod worths. This technique has the potential for reduced test time and primary loop waste water versus alternatives. The measurement is performed starting from a slightly supercritical state with all rods out (ARO), driving a bank in at the maximum stepping rate, and recording the ex-core detectors responses and bank position as a function of time. The static bank worth is obtained by (1) using the ex-core detectors' responses to obtain the core average flux (2) using the core average flux in the inverse point-kinetics equations to obtain the dynamic bank worth (3) converting the dynamic bank worth to the static bank worth. In this data interpretation process, various calculated quantities obtained from a core simulator are utilized. This paper presents an analysis of the sensitivity to the impact of core simulator errors on the deduced static bank worth

  14. Analyzing, Modeling, and Simulation for Human Dynamics in Social Network

    Directory of Open Access Journals (Sweden)

    Yunpeng Xiao

    2012-01-01

    Full Text Available This paper studies the human behavior in the top-one social network system in China (Sina Microblog system. By analyzing real-life data at a large scale, we find that the message releasing interval (intermessage time obeys power law distribution both at individual level and at group level. Statistical analysis also reveals that human behavior in social network is mainly driven by four basic elements: social pressure, social identity, social participation, and social relation between individuals. Empirical results present the four elements' impact on the human behavior and the relation between these elements. To further understand the mechanism of such dynamic phenomena, a hybrid human dynamic model which combines “interest” of individual and “interaction” among people is introduced, incorporating the four elements simultaneously. To provide a solid evaluation, we simulate both two-agent and multiagent interactions with real-life social network topology. We achieve the consistent results between empirical studies and the simulations. The model can provide a good understanding of human dynamics in social network.

  15. Molecular dynamics simulations of solutions at constant chemical potential

    Science.gov (United States)

    Perego, C.; Salvalaglio, M.; Parrinello, M.

    2015-04-01

    Molecular dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a grand-canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work, we propose the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the CμMD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions and to extract growth rates and free-energy barriers.

  16. Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase.

    Science.gov (United States)

    Zhang, Ji-Long; Zheng, Qing-Chuan; Li, Zheng-Qiang; Zhang, Hong-Xing

    2012-01-01

    The research on the binding process of ligand to pyrazinamidase (PncA) is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA's activity. In the present study, molecular dynamics (MD) simulation methods were performed to investigate the unbinding process of nicotinamide (NAM) from two PncA enzymes, which is the reverse of the corresponding binding process. The calculated potential of mean force (PMF) based on the steered molecular dynamics (SMD) simulations sheds light on an optimal binding/unbinding pathway of the ligand. The comparative analyses between two PncAs clearly exhibit the consistency of the binding/unbinding pathway in the two enzymes, implying the universality of the pathway in all kinds of PncAs. Several important residues dominating the pathway were also determined by the calculation of interaction energies. The structural change of the proteins induced by NAM's unbinding or binding shows the great extent interior motion in some homologous region adjacent to the active sites of the two PncAs. The structure comparison substantiates that this region should be very important for the ligand's binding in all PncAs. Additionally, MD simulations also show that the coordination position of the ligand is displaced by one water molecule in the unliganded enzymes. These results could provide the more penetrating understanding of drug resistance of M. tuberculosis and be helpful for the development of new antituberculosis drugs.

  17. Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase.

    Directory of Open Access Journals (Sweden)

    Ji-Long Zhang

    Full Text Available The research on the binding process of ligand to pyrazinamidase (PncA is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA's activity. In the present study, molecular dynamics (MD simulation methods were performed to investigate the unbinding process of nicotinamide (NAM from two PncA enzymes, which is the reverse of the corresponding binding process. The calculated potential of mean force (PMF based on the steered molecular dynamics (SMD simulations sheds light on an optimal binding/unbinding pathway of the ligand. The comparative analyses between two PncAs clearly exhibit the consistency of the binding/unbinding pathway in the two enzymes, implying the universality of the pathway in all kinds of PncAs. Several important residues dominating the pathway were also determined by the calculation of interaction energies. The structural change of the proteins induced by NAM's unbinding or binding shows the great extent interior motion in some homologous region adjacent to the active sites of the two PncAs. The structure comparison substantiates that this region should be very important for the ligand's binding in all PncAs. Additionally, MD simulations also show that the coordination position of the ligand is displaced by one water molecule in the unliganded enzymes. These results could provide the more penetrating understanding of drug resistance of M. tuberculosis and be helpful for the development of new antituberculosis drugs.

  18. Molecular dynamics simulations through GPU video games technologies.

    Science.gov (United States)

    Loukatou, Styliani; Papageorgiou, Louis; Fakourelis, Paraskevas; Filntisi, Arianna; Polychronidou, Eleftheria; Bassis, Ioannis; Megalooikonomou, Vasileios; Makałowski, Wojciech; Vlachakis, Dimitrios; Kossida, Sophia

    Bioinformatics is the scientific field that focuses on the application of computer technology to the management of biological information. Over the years, bioinformatics applications have been used to store, process and integrate biological and genetic information, using a wide range of methodologies. One of the most de novo techniques used to understand the physical movements of atoms and molecules is molecular dynamics (MD). MD is an in silico method to simulate the physical motions of atoms and molecules under certain conditions. This has become a state strategic technique and now plays a key role in many areas of exact sciences, such as chemistry, biology, physics and medicine. Due to their complexity, MD calculations could require enormous amounts of computer memory and time and therefore their execution has been a big problem. Despite the huge computational cost, molecular dynamics have been implemented using traditional computers with a central memory unit (CPU). A graphics processing unit (GPU) computing technology was first designed with the goal to improve video games, by rapidly creating and displaying images in a frame buffer such as screens. The hybrid GPU-CPU implementation, combined with parallel computing is a novel technology to perform a wide range of calculations. GPUs have been proposed and used to accelerate many scientific computations including MD simulations. Herein, we describe the new methodologies developed initially as video games and how they are now applied in MD simulations.

  19. Building a dynamic code to simulate new reactor concepts

    International Nuclear Information System (INIS)

    Catsaros, N.; Gaveau, B.; Jaekel, M.-T.; Maillard, J.; Maurel, G.; Savva, P.; Silva, J.; Varvayanni, M.

    2012-01-01

    Highlights: ► We develop a stochastic neutronic code based on an existing High Energy Physics code. ► The code simulates innovative reactor designs including Accelerator Driven Systems. ► Core materials evolution will be dynamically simulated, including fuel burnup. ► Continuous feedback between the main inter-related parameters will be established. ► A description of the current research development and achievements is also given. - Abstract: Innovative nuclear reactor designs have been proposed, such as the Accelerator Driven Systems (ADSs), the “candle” reactors, etc. These reactor designs introduce computational nuclear technology problems the solution of which necessitates a new, global and dynamic computational approach of the system. A continuous feedback procedure must be established between the main inter-related parameters of the system such as the chemical, physical and isotopic composition of the core, the neutron flux distribution and the temperature field. Furthermore, as far as ADSs are concerned, the ability of the computational tool to simulate the nuclear cascade created from the interaction of accelerated protons with the spallation target as well as the produced neutrons, is also required. The new Monte Carlo code ANET (Advanced Neutronics with Evolution and Thermal hydraulic feedback) is being developed based on the GEANT3 High Energy Physics code, aiming to progressively satisfy all the above requirements. A description of the capabilities and methodologies implemented in the present version of ANET is given here, together with some illustrative applications of the code.

  20. Improved Angle Potentials for Coarse-Grained Molecular Dynamics Simulations.

    Science.gov (United States)

    Bulacu, Monica; Goga, Nicolae; Zhao, Wei; Rossi, Giulia; Monticelli, Luca; Periole, Xavier; Tieleman, D Peter; Marrink, Siewert J

    2013-08-13

    Potentials routinely used in atomistic molecular dynamics simulations are not always suitable for modeling systems at coarse-grained resolution. For example, in the calculation of traditional torsion angle potentials, numerical instability is often encountered in the case of very flexible molecules. To improve the stability and accuracy of coarse-grained molecular dynamics simulations, we propose two approaches. The first makes use of improved forms for the angle potentials: the restricted bending (ReB) potential prevents torsion angles from visiting unstable or unphysical configurations and the combined bending-torsion (CBT) potential smoothly flattens the interactions when such configurations are sampled. In the second approach, dummy-assisted dihedral (DAD), the torsion potential is applied differently: instead of acting directly on the beads, it acts on virtual beads, bound to the real ones. For simple geometrical reasons, the unstable region is excluded from the accessible conformational space. The benefits of the new approaches are demonstrated in simulations of polyethylene glycol (PEG), polystyrene (PS), and polypeptide molecules described by the MARTINI coarse-grained force field. The new potentials are implemented in an in-house version of the Gromacs package, publicly available.

  1. Huge-scale molecular dynamics simulation of multibubble nuclei

    KAUST Repository

    Watanabe, Hiroshi

    2013-12-01

    We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up to 38.4 billion Lennard-Jones particles were performed on Fujitsu PRIMEHPC FX10, consisting of 4800 SPARC64 IXfx 1.848 GHz processors, at the Information Technology Center of the University of Tokyo, and a performance of 193 teraflops was achieved, which corresponds to a 17.0% execution efficiency. Cavitation processes were also simulated on PRIMEHPC FX10 and SGI Altix ICE 8400EX at the Institute of Solid State Physics of the University of Tokyo, which involved 1.45 billion and 22.9 million particles, respectively. Ostwald-like ripening was observed after the multibubble nuclei. Our results demonstrate that direct simulations of multiscale phenomena involving phase transitions from the atomic scale are possible and that the molecular dynamics method is a promising method that can be applied to petascale computers. © 2013 Elsevier B.V. All rights reserved.

  2. Theoretical studies of lipid bilayer electroporation using molecular dynamics simulations

    Science.gov (United States)

    Levine, Zachary Alan

    Computer simulations of physical, chemical, and biological systems have improved tremendously over the past five decades. From simple studies of liquid argon in the 1960s to fully atomistic simulations of entire viruses in the past few years, recent advances in high-performance computing have continuously enabled simulations to bridge the gap between scientific theory and experiment. Molecular dynamics simulations in particular have allowed for the direct observation of spatial and temporal events which are at present inaccessible to experiments. For this dissertation I employ all-atom molecular dynamics simulations to study the transient, electric field-induced poration (or electroporation) of phospholipid bilayers at MV/m electric fields. Phospholipid bilayers are the dominant constituents of cell membranes and act as both a barrier and gatekeeper to the cell interior. This makes their structural integrity and susceptibility to external perturbations an important topic for study, especially as the density of electromagnetic radiation in our environment is increasing steadily. The primary goal of this dissertation is to understand the specific physical and biological mechanisms which facilitate electroporation, and to connect our simulated observations to experiments with live cells and to continuum models which seek to describe the underlying biological processes of electroporation. In Chapter 1 I begin with a brief introduction to phospholipids and phospholipid bilayers, followed by an extensive overview of electroporation and atomistic molecular dynamics simulations. The following chapters will then focus on peer-reviewed and published work we performed, or on existing projects which are currently being prepared for submission. Chapter 2 looks at how external electric fields affect both oxidized and unoxidized lipid bilayers as a function of oxidation concentration and oxidized lipid type. Oxidative damage to cell membranes represents a physiologically relevant

  3. Experimental study of plane and pleated HEPA filters clogged by particles simulating a combustion aerosol

    International Nuclear Information System (INIS)

    Bourrous, Soleiman

    2014-01-01

    In nuclear facilities, airborne particles are the vector of most of the radiological contamination. For this reason, pleated HEPA filters are one of the containment devices which are actively studied by the IRSN (Institut de Radioprotection et de Surete Nucleaire) to ensure the safety of nuclear exploitation. To avoid contamination of the environment, the understanding of the behavior of the filters especially in accidental situation has to be as exhaustive as possible. The most probable accident and the most penalizing for the containment devices is fire which leads to a massive soot particle production. In this case, the clogging of the filters is a problematic which has to be taken into account. Up to now, an empirical correlation has been developed to predict the pressure drop increase. The empirical nature of this correlation doesn't allow its use in ail situations. A phenomenological understanding and model of the clogging is then necessary. The following PhD work aims to reduce the pressure drop evolution to physical observations for each step of the clogging in order to model it on the most physical basis as possible. To do so, the study has been divided in two parts. The first one focusing on the behavior of flat filter by measuring the penetration of particles inside the medium and the porosity of the deposit formed on its surface. In the second part a small scale experiment based on a single pleat has been developed. Accumulation of the particles inside the pleat has been directly observed, deformation of the pleat as well as airflow in the pleat (using a PIV method) has been measured. During these experiments, pressure drop has been monitored and the measured parameters have been linked to the pressure drop evolution. Finality is to build a simple analytical model to predict the pressure drop evolution of the filters as a function of the deposited mass, the aerosol characteristics and the ventilation conditions. The main perspective opened by these

  4. Simulating secondary organic aerosol from missing diesel-related intermediate-volatility organic compound emissions during the Clean Air for London (ClearfLo campaign

    Directory of Open Access Journals (Sweden)

    R. Ots

    2016-05-01

    Full Text Available We present high-resolution (5 km  ×  5 km atmospheric chemical transport model (ACTM simulations of the impact of newly estimated traffic-related emissions on secondary organic aerosol (SOA formation over the UK for 2012. Our simulations include additional diesel-related intermediate-volatility organic compound (IVOC emissions derived directly from comprehensive field measurements at an urban background site in London during the 2012 Clean Air for London (ClearfLo campaign. Our IVOC emissions are added proportionally to VOC emissions, as opposed to proportionally to primary organic aerosol (POA as has been done by previous ACTM studies seeking to simulate the effects of these missing emissions. Modelled concentrations are evaluated against hourly and daily measurements of organic aerosol (OA components derived from aerosol mass spectrometer (AMS measurements also made during the ClearfLo campaign at three sites in the London area. According to the model simulations, diesel-related IVOCs can explain on average  ∼  30 % of the annual SOA in and around London. Furthermore, the 90th percentile of modelled daily SOA concentrations for the whole year is 3.8 µg m−3, constituting a notable addition to total particulate matter. More measurements of these precursors (currently not included in official emissions inventories is recommended. During the period of concurrent measurements, SOA concentrations at the Detling rural background location east of London were greater than at the central London location. The model shows that this was caused by an intense pollution plume with a strong gradient of imported SOA passing over the rural location. This demonstrates the value of modelling for supporting the interpretation of measurements taken at different sites or for short durations.

  5. Dynamic modelling and simulation for control of a cylindrical robotic manipulator

    International Nuclear Information System (INIS)

    Iqbal, A.; Athar, S.M.

    1995-03-01

    In this report a dynamic model for the three degrees-of-freedom cylindrical manipulator, INFOMATE has been developed. Although the robot dynamics are highly coupled and non-linear, the developed model is relatively straight forward and compact for control engineering and simulation applications. The model has been simulated using the graphical simulation package SIMULINK. Different aspects of INFOMATE associated with forward dynamics, inverse dynamics and control have been investigated by performing various simulation experiments. These simulation experiments confirm the accuracy and applicability of the dynamic robot model. (author) 18 figs

  6. Molecular dynamics simulation of nanomaterials using an artificial neural net

    Science.gov (United States)

    Benedict, Mark; Maguire, John F.

    2004-11-01

    We report a method of conducting molecular dynamics (MD) simulations that uses an artificial neural net (ANN) to significantly increase computational speed. The technique enables dynamical simulation of hard objects with essentially arbitrarily complex geometry and is well suited to the simulation of granular matter over a wide range of densities. In hard systems, binary collisions are well defined and the ANN approach enables an efficient algorithm to determine the time to next collision with high accuracy. The method has been used to enable an MD study of an ensemble of 1800 hard, smooth, impenetrable equilateral triangles in a two-dimensional periodic space. At high packing fraction (0.6translational order but in which there is nearly perfect long-range orientational order. As the packing fraction decreases, the LCP undergoes a transition to a fluid state in which the long-range orientational correlation vanishes but short-range order is retained. Long-lived clusters, notably hexamers, are clearly apparent in the liquid phase and appear to be stabilized by a sort of internal “orientational” osmotic pressure. Insofar as can be inferred from our machine calculations, the transition between the LCP and the liquid occurs around ρ˜0.57 and appears to be second order. At low density, the hard-triangle system undergoes “chattering” collisions in which pairs of triangles collide and become associated, undergoing multiple collisions with each other before colliding with a third particle. The radial distribution function obtained from both molecular dynamics and Monte Carlo calculations shows a weak peak at low packing fraction.

  7. Beam dynamics simulation of a double pass proton linear accelerator

    Science.gov (United States)

    Hwang, Kilean; Qiang, Ji

    2017-04-01

    A recirculating superconducting linear accelerator with the advantage of both straight and circular accelerator has been demonstrated with relativistic electron beams. The acceleration concept of a recirculating proton beam was recently proposed [J. Qiang, Nucl. Instrum. Methods Phys. Res., Sect. A 795, 77 (2015, 10.1016/j.nima.2015.05.056)] and is currently under study. In order to further support the concept, the beam dynamics study on a recirculating proton linear accelerator has to be carried out. In this paper, we study the feasibility of a two-pass recirculating proton linear accelerator through the direct numerical beam dynamics design optimization and the start-to-end simulation. This study shows that the two-pass simultaneous focusing without particle losses is attainable including fully 3D space-charge effects through the entire accelerator system.

  8. Beam dynamics simulation of a double pass proton linear accelerator

    Directory of Open Access Journals (Sweden)

    Kilean Hwang

    2017-04-01

    Full Text Available A recirculating superconducting linear accelerator with the advantage of both straight and circular accelerator has been demonstrated with relativistic electron beams. The acceleration concept of a recirculating proton beam was recently proposed [J. Qiang, Nucl. Instrum. Methods Phys. Res., Sect. A 795, 77 (2015NIMAER0168-900210.1016/j.nima.2015.05.056] and is currently under study. In order to further support the concept, the beam dynamics study on a recirculating proton linear accelerator has to be carried out. In this paper, we study the feasibility of a two-pass recirculating proton linear accelerator through the direct numerical beam dynamics design optimization and the start-to-end simulation. This study shows that the two-pass simultaneous focusing without particle losses is attainable including fully 3D space-charge effects through the entire accelerator system.

  9. Modeling and simulation of dynamic voltage restorer in power system

    International Nuclear Information System (INIS)

    Abdel Aziz, M.A.A.M.

    2012-01-01

    There are many loads subjected to several Power Quality Problems such as voltage sags/swells, unbalance, harmonics distortion, and short interruption. These loads encompass a wide range of equipment which are very sensitive to voltage disturbances. The Dynamic Voltage Restorer (DVR) has recently been introduced to protect sensitive loads from voltage sags and other voltage disturbances in addition to this, it mitigates current harmonics distortion. It is a series connected power electronic based device. It is considered as one of the most efficient and effective solutions. Its appeal includes smaller size and fast dynamic response to disturbances. This work describes a proposal of the DVR to improve power quality distribution (medium voltage) system. The control of the compensation voltage and harmonics cancellation in the DVR is based on Adaptive Noise Canceling (ANC) technique. Simulation results carried out by PSCAD/EMTDC to investigate the performance of the proposed method.

  10. Phase portrait methods for verifying fluid dynamic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, H.B.

    1989-01-01

    As computing resources become more powerful and accessible, engineers more frequently face the difficult and challenging engineering problem of accurately simulating nonlinear dynamic phenomena. Although mathematical models are usually available, in the form of initial value problems for differential equations, the behavior of the solutions of nonlinear models is often poorly understood. A notable example is fluid dynamics: while the Navier-Stokes equations are believed to correctly describe turbulent flow, no exact mathematical solution of these equations in the turbulent regime is known. Differential equations can of course be solved numerically, but how are we to assess numerical solutions of complex phenomena without some understanding of the mathematical problem and its solutions to guide us

  11. ALADYN - a spatially explicit, allelic model for simulating adaptive dynamics.

    Science.gov (United States)

    Schiffers, Katja H; Travis, Justin Mj

    2014-12-01

    ALADYN is a freely available cross-platform C++ modeling framework for stochastic simulation of joint allelic and demographic dynamics of spatially-structured populations. Juvenile survival is linked to the degree of match between an individual's phenotype and the local phenotypic optimum. There is considerable flexibility provided for the demography of the considered species and the genetic architecture of the