Development and testing of INTRAS, a microscopic freeway simulation model. Volume 2: user's manual. Final report.

Federal Highway Administration, Office of Research and Development, Washington, D.C.

Microscopic modelling of freeway operations

Freeways are divided roadways designed to facilitate the uninterrupted movement of motor vehicles. However, many freeways now experience demand flows in excess of capacity, leading to recurrent congestion. The Highway Capacity Manual (TRB, 1994) uses empirical macroscopic relationships between speed, flow and density to quantify freeway operations and performance. Capacity may be predicted as the maximum uncongested flow achievable. Although they are effective tools for design and analysis, macroscopic models lack an understanding of the nature of processes taking place in the system. Szwed and Smith (1972, 1974) and Makigami and Matsuo (1990) have shown that microscopic modelling is also applicable to freeway operations. Such models facilitate an understanding of the processes whilst providing for the assessment of performance, through measures of capacity and delay. However, these models are limited to only a few circumstances. The aim of this study was to produce more comprehensive and practical microscopic models. These models were required to accurately portray the mechanisms of freeway operations at the specific locations under consideration. The models needed to be able to be calibrated using data acquired at these locations. The output of the models needed to be able to be validated with data acquired at these sites. Therefore, the outputs should be truly descriptive of the performance of the facility. A theoretical basis needed to underlie the form of these models, rather than empiricism, which is the case for the macroscopic models currently used. And the models needed to be adaptable to variable operating conditions, so that they may be applied, where possible, to other similar systems and facilities. It was not possible to produce a stand-alone model which is applicable to all facilities and locations, in this single study, however the scene has been set for the application of the models to a much broader range of operating conditions. Opportunities for further development of the models were identified, and procedures provided for the calibration and validation of the models to a wide range of conditions. The models developed, do however, have limitations in their applicability. Only uncongested operations were studied and represented. Driver behaviour in Brisbane was applied to the models. Different mechanisms are likely in other locations due to variability in road rules and driving cultures. Not all manoeuvres evident were modelled. Some unusual manoeuvres were considered unwarranted to model. However the models developed contain the principal processes of freeway operations, merging and lane changing. Gap acceptance theory was applied to these critical operations to assess freeway performance. Gap acceptance theory was found to be applicable to merging, however the major stream, the kerb lane traffic, exercises only a limited priority over the minor stream, the on-ramp traffic. Theory was established to account for this activity. Kerb lane drivers were also found to change to the median lane where possible, to assist coincident mergers. The net limited priority model accounts for this by predicting a reduced major stream flow rate, which excludes lane changers. Cowan's M3 model as calibrated for both streams. On-ramp and total upstream flow are required as input. Relationships between proportion of headways greater than 1 s and flow differed for on-ramps where traffic leaves signalised intersections and unsignalised intersections. Constant departure onramp metering was also modelled. Minimum follow-on times of 1 to 1.2 s were calibrated. Critical gaps were shown to lie between the minimum follow-on time, and the sum of the minimum follow-on time and the 1 s minimum headway. Limited priority capacity and other boundary relationships were established by Troutbeck (1995). The minimum average minor stream delay and corresponding proportion of drivers delayed were quantified theoretically in this study. A simulation model was constructed to predict intermediate minor and major stream delays across all minor and major stream flows. Pseudo-empirical relationships were established to predict average delays. Major stream average delays are limited to 0.5 s, insignificant compared with minor stream delay, which reach infinity at capacity. Minor stream delays were shown to be less when unsignalised intersections are located upstream of on-ramps than signalised intersections, and less still when ramp metering is installed. Smaller delays correspond to improved merge area performance. A more tangible performance measure, the distribution of distances required to merge, was established by including design speeds. This distribution can be measured to validate the model. Merging probabilities can be predicted for given taper lengths, a most useful performance measure. This model was also shown to be applicable to lane changing. Tolerable limits to merging probabilities require calibration. From these, practical capacities can be estimated. Further calibration is required of traffic inputs, critical gap and minimum follow-on time, for both merging and lane changing. A general relationship to predict proportion of drivers delayed requires development. These models can then be used to complement existing macroscopic models to assess performance, and provide further insight into the nature of operations.

Evaluating effects of eco-driving at traffic intersections based on traffic micro-simulation

Eco-driving is an initiative driving behavior which aims to reduce fuel consumption and emissions from automobiles. Recently, it has attracted increasing interests and has been adopted by many drivers in Australia. Although many of the studies have revealed considerable benefits in terms of fuel consumption and emissions after utilising eco-driving, most of the literature investigated eco-driving effects on individual driver but not traffic flow. The driving behavior of eco-drivers will potentially affect other drivers and thereby affects the entire traffic flow. To comprehensively assess and understand how effectively eco-driving can perform, therefore, measurement on traffic flow is necessary. In this paper, we proposed and demonstrated an evaluation method based on a microscopic traffic simulator (Aimsun). We focus on one particular eco-driving style which involves moderate and smooth acceleration. We evaluated both traffic performance (travel time) and environmental performance (fuel consumption and CO2 emission) at traffic intersection level in a simple simulation model. The before-and-after comparisons indicated potentially negative impacts when using eco-driving, which highlighted the necessity to carefully evaluate and improve eco-driving before wide promotion and implementation.

Issues and concerns of microscopic calibration process at different network levels : case study of pacific motorway

Calibration process in micro-simulation is an extremely complicated phenomenon. The difficulties are more prevalent if the process encompasses fitting aggregate and disaggregate parameters e.g. travel time and headway. The current practice in calibration is more at aggregate level, for example travel time comparison. Such practices are popular to assess network performance. Though these applications are significant there is another stream of micro-simulated calibration, at disaggregate level. This study will focus on such micro-calibration exercise-key to better comprehend motorway traffic risk level, management of variable speed limit (VSL) and ramp metering (RM) techniques. Selected section of Pacific Motorway in Brisbane will be used as a case study. The discussion will primarily incorporate the critical issues encountered during parameter adjustment exercise (e.g. vehicular, driving behaviour) with reference to key traffic performance indicators like speed, land distribution and headway; at specific motorway points. The endeavour is to highlight the utility and implications of such disaggregate level simulation for improved traffic prediction studies. The aspects of calibrating for points in comparison to that for whole of the network will also be briefly addressed to examine the critical issues such as the suitability of local calibration at global scale. The paper will be of interest to transport professionals in Australia/New Zealand where micro-simulation in particular at point level, is still comparatively a less explored territory in motorway management.

Microscopic cooperative traffic based on NGSIM data

The deployment of new emerging technologies, such as cooperative systems, allows the traffic community to foresee relevant improvements in terms of traffic safety and efficiency. Vehicles are able to communicate on the local traffic state in real time, which could result in an automatic and therefore better reaction to the mechanism of traffic jam formation. An upstream single hop radio broadcast network can improve the perception of each cooperative driver within radio range and hence the traffic stability. The impact of a cooperative law on traffic congestion appearance is investigated, analytically and through simulation. Ngsim field data is used to calibrate the Optimal Velocity with Relative Velocity (OVRV) car following model and the MOBIL lane-changing model is implemented. Assuming that congestion can be triggered either by a perturbation in the instability domain or by a critical lane changing behavior, the calibrated car following behavior is used to assess the impact of a microscopic cooperative law on abnormal lane changing behavior. The cooperative law helps reduce and delay traffic congestion as it increases traffic flow stability.

The effect of microscopic texture on the direct plasma surface passivation of Si solar cells

Textured silicon surfaces are widely used in manufacturing of solar cells due to increasing the light absorption probability and also the antireflection properties. However, these Si surfaces have a high density of surface defects that need to be passivated. In this study, the effect of the microscopic surface texture on the plasma surface passivation of solar cells is investigated. The movement of 105 H+ ions in the texture-modified plasma sheath is studied by Monte Carlo numerical simulation. The hydrogen ions are driven by the combined electric field of the plasma sheath and the textured surface. The ion dynamics is simulated, and the relative ion distribution over the textured substrate is presented. This distribution can be used to interpret the quality of the Si dangling bonds saturation and consequently, the direct plasma surface passivation.

Nanosphere monolayer-templated, ion-assisted nanofeature etching in dielectric materials : a numerical simulation of nanoscale ion flux topography

The results of numerical simulations of nanometer precision distributions of microscopic ion fluxes in ion-assisted etching of nanoscale features on the surfaces of dielectric materials using a self-assembled monolayer of spherical nanoparticles as a mask are presented. It is shown that the ion fluxes to the substrate and nanosphere surfaces can be effectively controlled by the plasma parameters and the external bias applied to the substrate. By proper adjustment of these parameters, the ion flux can be focused onto the areas uncovered by the nanospheres. Under certain conditions, the ion flux distributions feature sophisticated hexagonal patterns, which may lead to very different nanofeature etching profiles. The results presented are generic and suggest viable ways to overcome some of the limitations of the existing plasma-assisted nanolithography.

Two-dimensional simulation of nanoparticle deposition from high-density plasmas on microstructured surfaces

Selective and controlled deposition of plasma-grown nanoparticles is one of the pressing problems of plasma-aided nanofabrication. The results of advanced numerical simulations of motion of charge-variable nanoparticles in the plasma presheath and sheath areas and in localized microscopic electric fields created by surface microstructures are reported. Conditions for site-selective deposition of such nanoparticles onto individual microstructures and open surface areas within a periodic micropattern are formulated. The effects of plasma parameters, surface potential, and micropattern features on nanoparticle deposition are investigated and explained using particle charging and plasma force arguments. The results are generic and applicable to a broad range of nanoparticle-generating plasmas and practical problems ranging from management of nanoparticle contamination in microelectronics to site-selective nanoparticle deposition into specified device locations, and synthesis of advanced microporous materials and nanoparticle superlattices. © 2007 American Institute of Physics.

Finite volume TVD formulation of lattice Boltzmann simulation on unstructured mesh

A numerical scheme is presented for accurate simulation of fluid flow using the lattice Boltzmann equation (LBE) on unstructured mesh. A finite volume approach is adopted to discretize the LBE on a cell-centered, arbitrary shaped, triangular tessellation. The formulation includes a formal, second order discretization using a Total Variation Diminishing (TVD) scheme for the terms representing advection of the distribution function in physical space, due to microscopic particle motion. The advantage of the LBE approach is exploited by implementing the scheme in a new computer code to run on a parallel computing system. Performance of the new formulation is systematically investigated by simulating four benchmark flows of increasing complexity, namely (1) flow in a plane channel, (2) unsteady Couette flow, (3) flow caused by a moving lid over a 2D square cavity and (4) flow over a circular cylinder. For each of these flows, the present scheme is validated with the results from Navier-Stokes computations as well as lattice Boltzmann simulations on regular mesh. It is shown that the scheme is robust and accurate for the different test problems studied.

Computer simulation of multi-elemental fusion reactor materials

Thermonuclear fusion is a sustainable energy solution, in which energy is produced using similar processes as in the sun. In this technology hydrogen isotopes are fused to gain energy and consequently to produce electricity. In a fusion reactor hydrogen isotopes are confined by magnetic fields as ionized gas, the plasma. Since the core plasma is millions of degrees hot, there are special needs for the plasma-facing materials. Moreover, in the plasma the fusion of hydrogen isotopes leads to the production of high energetic neutrons which sets demanding abilities for the structural materials of the reactor. This thesis investigates the irradiation response of materials to be used in future fusion reactors. Interactions of the plasma with the reactor wall leads to the removal of surface atoms, migration of them, and formation of co-deposited layers such as tungsten carbide. Sputtering of tungsten carbide and deuterium trapping in tungsten carbide was investigated in this thesis. As the second topic the primary interaction of the neutrons in the structural material steel was examined. As model materials for steel iron chromium and iron nickel were used. This study was performed theoretically by the means of computer simulations on the atomic level. In contrast to previous studies in the field, in which simulations were limited to pure elements, in this work more complex materials were used, i.e. they were multi-elemental including two or more atom species. The results of this thesis are in the microscale. One of the results is a catalogue of atom species, which were removed from tungsten carbide by the plasma. Another result is e.g. the atomic distributions of defects in iron chromium caused by the energetic neutrons. These microscopic results are used in data bases for multiscale modelling of fusion reactor materials, which has the aim to explain the macroscopic degradation in the materials. This thesis is therefore a relevant contribution to investigate the connection of microscopic and macroscopic radiation effects, which is one objective in fusion reactor materials research.

Molecular theory of ion solvation dynamics in water, acetonitrile and methanol: A unified microscopic description of collective dynamics in dipolar liquids

A recently developed microscopic theory of solvation dynamics in real dipolar liquids is used to calculate, for the first time, the solvation time correlation function in liquid acetonitrile, water and methanol. The calculated results are in excellent agreement with known experimental and computer simulation studies.

Solvation dynamics in a Brownian dipolar lattice. Comparison between computer simulation and various molecular theories of solvation dynamics

Several recent theoretical and computer simulation studies have considered solvation dynamics in a Brownian dipolar lattice which provides a simple model solvent for which detailed calculations can be carried out. In this article a fully microscopic calculation of the solvation dynamics of an ion in a Brownian dipolar lattice is presented. The calculation is based on the non‐Markovian molecular hydrodynamic theory developed recently. The main assumption of the present calculation is that the two‐particle orientational correlation functions of the solid can be replaced by those of the liquid state. It is shown that such a calculation provides an excellent agreement with the computer simulation results. More importantly, the present calculations clearly demonstrate that the frequency‐dependent dielectric friction plays an important role in the long time decay of the solvation time correlation function. We also find that the present calculation provides somewhat better agreement than either the dynamic mean spherical approximation (DMSA) or the Fried–Mukamel theory which use the simulated frequency‐dependent dielectric function. It is found that the dissipative kernels used in the molecular hydrodynamic approach and in the Fried–Mukamel theory are vastly different, especially at short times. However, in spite of this disagreement, the two theories still lead to comparable results in good agreement with computer simulation, which suggests that even a semiquantitatively accurate dissipative kernel may be sufficient to obtain a reliable solvation time correlation function. A new wave vector and frequency‐dependent dissipative kernel (or memory function) is proposed which correctly goes over to the appropriate expressions in both the single particle and the collective limits. This form is expected to lead to better results than all the existing descriptions.

Ultrafast underdamped solvation: Agreement between computer simulation and various theories of solvation dynamics

A theoretical analysis of the three currently popular microscopic theories of solvation dynamics, namely, the dynamic mean spherical approximation (DMSA), the molecular hydrodynamic theory (MHT), and the memory function theory (MFT) is carried out. It is shown that in the underdamped limit of momentum relaxation, all three theories lead to nearly identical results when the translational motions of both the solute ion and the solvent molecules are neglected. In this limit, the theoretical prediction is in almost perfect agreement with the computer simulation results of solvation dynamics in the model Stockmayer liquid. However, the situation changes significantly in the presence of the translational motion of the solvent molecules. In this case, DMSA breaks down but the other two theories correctly predict the acceleration of solvation in agreement with the simulation results. We find that the translational motion of a light solute ion can play an important role in its own solvation. None of the existing theories describe this aspect. A generalization of the extended hydrodynamic theory is presented which, for the first time, includes the contribution of solute motion towards its own solvation dynamics. The extended theory gives excellent agreement with the simulations where solute motion is allowed. It is further shown that in the absence of translation, the memory function theory of Fried and Mukamel can be recovered from the hydrodynamic equations if the wave vector dependent dissipative kernel in the hydrodynamic description is replaced by its long wavelength value. We suggest a convenient memory kernel which is superior to the limiting forms used in earlier descriptions. We also present an alternate, quite general, statistical mechanical expression for the time dependent solvation energy of an ion. This expression has remarkable similarity with that for the translational dielectric friction on a moving ion.