Cellular dynamic simulator: an event driven molecular simulation environment for cellular physiology.

In this paper, we present the Cellular Dynamic Simulator (CDS) for simulating diffusion and chemical reactions within crowded molecular environments. CDS is based on a novel event driven algorithm specifically designed for precise calculation of the timing of collisions, reactions and other events for each individual molecule in the environment. Generic mesh based compartments allow the creation / importation of very simple or detailed cellular structures that exist in a 3D environment. Multiple levels of compartments and static obstacles can be used to create a dense environment to mimic cellular boundaries and the intracellular space. The CDS algorithm takes into account volume exclusion and molecular crowding that may impact signaling cascades in small sub-cellular compartments such as dendritic spines. With the CDS, we can simulate simple enzyme reactions; aggregation, channel transport, as well as highly complicated chemical reaction networks of both freely diffusing and membrane bound multi-protein complexes. Components of the CDS are generally defined such that the simulator can be applied to a wide range of environments in terms of scale and level of detail. Through an initialization GUI, a simple simulation environment can be created and populated within minutes yet is powerful enough to design complex 3D cellular architecture. The initialization tool allows visual confirmation of the environment construction prior to execution by the simulator. This paper describes the CDS algorithm, design implementation, and provides an overview of the types of features available and the utility of those features are highlighted in demonstrations.

Forest dynamics during the transition from the Oldest Dryas to the Bølling–Allerød at Gerzensee—a simulation study

The aim of this study was to explore potential causes and mechanisms for the sequence and temporal pattern of tree taxa, specifically for the shift from shrub-tundra to birch–juniper woodland during and after the transition from the Oldest Dryas to the Bølling–Allerød in the region surrounding the lake Gerzensee in southern Central Europe. We tested the influence of climate, forest dynamics, community dynamics compared to other causes for delays. For this aim temperature reconstructed from a δ18O-record was used as input driving the multi-species forest-landscape model TreeMig. In a stepwise scenario analysis, population dynamics along with pollen production and transport were simulated and compared with pollen-influx data, according to scenarios of different δ18O/temperature sensitivities, different precipitation levels, with/without inter-specific competition, and with/without prescribed arrival of species. In the best-fitting scenarios, the effects on competitive relationships, pollen production, spatial forest structure, albedo, and surface roughness were examined in more detail. The appearance of most taxa in the data could only be explained by the coldest temperature scenario with a sensitivity of 0.3‰/°C, corresponding to an anomaly of − 15 °C. Once the taxa were present, their temporal pattern was shaped by competition. The later arrival of Pinus could not be explained even by the coldest temperatures, and its timing had to be prescribed by first observations in the pollen record. After the arrival into the simulation area, the expansion of Pinus was further influenced by competitors and minor climate oscillations. The rapid change in the simulated species composition went along with a drastic change in forest structure, leaf area, albedo, and surface roughness. Pollen increased only shortly after biomass. Based on our simulations, two alternative potential scenarios for the pollen pattern can be given: either very cold climate suppressed most species in the Oldest Dryas, or they were delayed by soil formation or migration. One taxon, Pinus, was delayed by migration and then additionally hindered by competition. Community dynamics affected the pattern in two ways: potentially by facilitation, i.e. by nitrogen-fixing pioneer species at the onset, whereas the later pattern was clearly shaped by competition. The simulated structural changes illustrate how vegetation on a larger scale could feed back to the climate system. For a better understanding, a more integrated simulation approach covering also the immigration from refugia would be necessary, for this combines climate-driven population dynamics, migration, individual pollen production and transport, soil dynamics, and physiology of individual pollen production.

Dynamic high-resolution computer simulation of electrophoretic enantiomer separations with neutral cyclodextrins as chiral selectors.

GENTRANS, a comprehensive one-dimensional dynamic simulator for electrophoretic separations and transport, was extended for handling electrokinetic chiral separations with a neutral ligand. The code can be employed to study the 1:1 interaction of monovalent weak and strong acids and bases with a single monovalent weak or strong acid or base additive, including a neutral cyclodextrin, under real experimental conditions. It is a tool to investigate the dynamics of chiral separations and to provide insight into the buffer systems used in chiral capillary zone electrophoresis (CZE) and chiral isotachophoresis. Analyte stacking across conductivity and buffer additive gradients, changes of additive concentration, buffer component concentration, pH, and conductivity across migrating sample zones and peaks, and the formation and migration of system peaks can thereby be investigated in a hitherto inaccessible way. For model systems with charged weak bases and neutral modified β-cyclodextrins at acidic pH, for which complexation constants, ionic mobilities, and mobilities of selector-analyte complexes have been determined by CZE, simulated and experimentally determined electropherograms and isotachopherograms are shown to be in good agreement. Simulation data reveal that CZE separations of cationic enantiomers performed in phosphate buffers at low pH occur behind a fast cationic migrating system peak that has a small impact on the buffer composition under which enantiomeric separation takes place.

Dynamic computer simulation of electrophoretic enantiomer migration order and separation in presence of a neutral cyclodextrin

One-dimensional dynamic computer simulation was employed to investigate the separation and migration order change of ketoconazole enantiomers at low pH in presence of increasing amounts of (2-hydroxypropyl)-β-cyclodextrin (OHP-β-CD). The 1:1 interaction of ketoconazole with the neutral cyclodextrin was simulated under real experimental conditions and by varying input parameters for complex mobilities and complexation constants. Simulation results obtained with experimentally determined apparent ionic mobilities, complex mobilities, and complexation constants were found to compare well with the calculated separation selectivity and experimental data. Simulation data revealed that the migration order of the ketoconazole enantiomers at low (OHP-β-CD) concentrations (i.e. below migration order inversion) is essentially determined by the difference in complexation constants and at high (OHP-β-CD) concentrations (i.e. above migration order inversion) by the difference in complex mobilities. Furthermore, simulations with complex mobilities set to zero provided data that mimic migration order and separation with the chiral selector being immobilized. For the studied CEC configuration, no migration order inversion is predicted and separations are shown to be quicker and electrophoretic transport reduced in comparison to migration in free solution. The presented data illustrate that dynamic computer simulation is a valuable tool to study electrokinetic migration and separations of enantiomers in presence of a complexing agent.

Benchmarking the simulation of Cr isotope fractionation

A benchmark problem set consisting of four problem levels was developed for the simulation of Cr isotope fractionation in 1D and 2D domains. The benchmark is based on a recent field study where Cr(VI) reduction and accompanying Cr isotope fractionation occurs abiotically by an aqueous reaction with dissolved Fe 2+ (Wanner et al., 2012., Appl. Geochem., 27, 644–662). The problem set includes simulation of the major processes affecting the Cr isotopic composition such as the dissolution of various Cr(VI) bearing minerals, fractionation during abiotic aqueous Cr(VI) reduction, and non-fractionating precipitation of Cr(III) as sparingly soluble Cr-hydroxide. Accuracy of the presented solutions was ensured by running the problems with four well-established reactive transport modeling codes: TOUGHREACT, MIN3P, CRUNCHFLOW, and FLOTRAN. Results were also compared with an analytical Rayleigh-type fractionation model. An additional constraint on the correctness of the results was obtained by comparing output from the problem levels simulating Cr isotope fractionation with the corresponding ones only simulating bulk concentrations. For all problem levels, model to model comparisons showed excellent agreement, suggesting that for the tested geochemical processes any code is capable of accurately simulating the fate of individual Cr isotopes.

Transport and Distribution of Hydroxyl Radicals and Oxygen Atoms from H2O Photodissociation in the Inner Coma of Comet 67P/Churyumov-Gerasimenko

With a combination of the Direct Simulation Monte Carlo (DSMC) calculation and test particle computation, the ballistic transport process of the hydroxyl radicals and oxygen atoms produced by photodissociation of water molecules in the coma of comet 67P/Churyumov-Gerasimenko is modelled. We discuss the key elements and essential features of such simulations which results can be compared with the remote-sensing and in situ measurements of cometary gas coma from the Rosetta mission at different orbital phases of this comet.

Comparing the economic impacts of Asian integration by computational simulation analysis

The Geographical Simulation Model developed by IDE-JETRO (IDE-GSM) is a computer simulation model based on spatial economics. IDE-GSM enables us to predict the economic impacts of various trade and transport facilitation measures. Here, we mainly compare the prioritized projects of the Master Plan on ASEAN Connectivity (MPAC) and the Comprehensive Asia Development Plan (CADP). MPAC focus on specific hard or soft infrastructure projects that connect one ASEAN member state to another while the CADP emphasizes the importance of economic corridors or linkages between a large cluster and another cluster. As compared with MPAC projects, the simulation analysis shows that CADP projects have much larger positive impacts on ASEAN countries.

Study of rapid ionisation for simulation of soft X-ray lasers with the 2D hydro-radiative code ARWEN

We present our fast ionisation routine used to study transient softX-raylasers with ARWEN, a two-dimensional hydrodynamic code incorporating adaptative mesh refinement (AMR) and radiative transport. We compute global rates between ion stages assuming an effective temperature between singly-excited levels of each ion. A two-step method is used to obtain in a straightforward manner the variation of ion populations over long hydrodynamic time steps. We compare our model with existing theoretical results both stationary and transient, finding that the discrepancies are moderate except for large densities. We simulate an existing Molybdenum Ni-like transient softX-raylaser with ARWEN. Use of the fast ionisation routine leads to a larger increase in temperature and a larger gain zone than when LTE datatables are used.

Numerical simulation of the upward propagation of a flame in a vertical tube filled with a very lean mixture.

Upwardpropagation of a premixed flame in averticaltubefilled with a very leanmixture is simulated numerically using a single irreversible Arrhenius reaction model with infinitely high activation energy. In the absence of heat losses and preferential diffusion effects, a curved flame with stationary shape and velocity close to those of an open bubble ascending in the same tube is found for values of the fuel mass fraction above a certain minimum that increases with the radius of the tube, while the numerical computations cease to converge to a stationary solution below this minimum mass fraction. The vortical flow of the gas behind the flame and in its transport region is described for tubes of different radii. It is argued that this flow may become unstable when the fuel mass fraction is decreased, and that this instability, together with the flame stretch due to the strong curvature of the flame tip in narrow tubes, may be responsible for the minimum fuel mass fraction. Radiation losses and a Lewis number of the fuel slightly above unity decrease the final combustion temperature at the flame tip and increase the minimum fuel mass fraction, while a Lewis number slightly below unity has the opposite effect.

Container Terminal Simulation. A case study: port of Valencia.

This paper is concerned with the study of non-Markovian queuing systems in container terminals. The methodology presented has been applied to analyze the ship traffic in the port of Valencia located in the Western Mediterranean. Two container terminals have been studied: the public container terminal of NOATUM and the dedicated container terminal of MSC. This paper contains the results of a simulation model based on queuing theory. The methodology presented is found to be effective in replicating realistic ship traffic operations in port as well as in conducting capacity evaluations. Thus the methodology can be used for capacity planning (long term), tactical planning (medium term) and even for the container terminal design (port enlargement purposes).

Numerical simulation of Ge solar cells using D-AMPS-1D code

A solar cell is a solid state device that converts the energy of sunlight directly into electricity by the photovoltaic effect. When light with photon energies greater than the band gap is absorbed by a semiconductor material, free electrons and free holes are generated by optical excitation in the material. The main characteristic of a photovoltaic device is the presence of internal electric field able to separate the free electrons and holes so they can pass out of the material to the external circuit before they recombine. Numerical simulation of photovoltaic devices plays a crucial role in their design, performance prediction, and comprehension of the fundamental phenomena ruling their operation. The electrical transport and the optical behavior of the solar cells discussed in this work were studied with the simulation code D-AMPS-1D. This software is an updated version of the one-dimensional (1D) simulation program Analysis of Microelectronic and Photonic Devices (AMPS) that was initially developed at The Penn State University, USA. Structures such as homojunctions, heterojunctions, multijunctions, etc., resulting from stacking layers of different materials can be studied by appropriately selecting characteristic parameters. In this work, examples of cells simulation made with D-AMPS-1D are shown. Particularly, results of Ge photovoltaic devices are presented. The role of the InGaP buffer on the device was studied. Moreover, a comparison of the simulated electrical parameters with experimental results was performed.

System supporting public transport based on geolocation

El propósito de este proyecto de fin de Grado es el estudio y desarrollo de una aplicación basada en Android que proporcionará soporte y atención a los servicios de transporte público existentes en Cracovia, Polonia. La principal funcionalidad del sistema será consultar la posición de un determinado autobús o tranvía y mostrar su ubicación con exactitud. Para lograr esto, necesitaremos tres fases de desarrollo. En primer lugar, deberemos implementar un sistema que obtenga las coordenadas geográficas de los vehículos de transporte público en cada instante. A continuación, tendremos que registrar todos estos datos y almacenarlos en una base de datos en un servidor web. Por último, desarrollaremos un sistema cliente que realice consultas a tiempo real sobre estos datos almacenados, obteniendo la posición para una línea determinada y mostrando su ubicación con un marcador en el mapa. Para hacer el seguimiento de los vehículos, sería necesario tener acceso a una API pública que nos proporcionase la posición registrada por los GPS que integran cada uno de ellos. Como esta API no existe actualmente para los servicios de autobús, y para los tranvías es de uso meramente privado, desarrollaremos una segunda aplicación en Android que hará las funciones del lado servidor. En ella podremos elegir mediante una simple interfaz el número de línea y un código específico que identificará a cada vehículo en particular (e.g. podemos tener 6 tranvías recorriendo la red al mismo tiempo para la línea 24). Esta aplicación obtendrá las coordenadas geográficas del teléfono móvil, lo cual incluye latitud, longitud y orientación a través del proveedor GPS. De este modo, podremos realizar una simulación de como el sistema funcionará a tiempo real utilizando la aplicación servidora desde dentro de un tranvía o autobús y, al mismo tiempo, utilizando la aplicación cliente haciendo peticiones para mostrar la información de dicho tranvía. El cliente, además, podrá consultar la ruta de cualquier línea sin necesidad de tener acceso a Internet. Almacenaremos las rutas y paradas de cada línea en la memoria del teléfono móvil utilizando ficheros XML debido al poco espacio que ocupan y a lo útil que resulta poder consultar un trayecto en cualquier momento, independientemente del acceso a la red. El usuario también podrá consultar las tablas de horarios oficiales para cada línea. Aunque en este caso si será necesaria una conexión a Internet debido a que se realizará a través de la web oficial de MPK. Para almacenar todas las coordenadas de cada vehículo en cada instante necesitaremos crear una base de datos en un servidor. Esto se resolverá mediante el uso de MYSQL y PHP. Se enviarán peticiones de tipo GET y POST a los servicios PHP que se encargarán de traducir y realizar la consulta correspondiente a la base de datos MYSQL. Por último, gracias a todos los datos recogidos relativos a la posición de los vehículos de transporte público, podremos realizar algunas tareas de análisis. Comparando la hora exacta a la que los vehículos pasaron por cada parada y la hora a la que deberían haber pasado según los horarios oficiales, podremos descubrir fallos en estos. Seremos capaces de determinar si es un error puntual debido a factores externos (atascos, averías,…) o si por el contrario, es algo que ocurre muy a menudo y se debería corregir el horario oficial. ABSTRACT The aim of this final Project (for University) is to develop an Android application thatwill provide support and feedback to the public transport services in Krakow. The main functionality of the system will be to track the position of a desired bus or tram line, and display its position on the map. To achieve this, we will need 3 stages: the first one will be to implement a system that sends the geographical position of the public transport vehicles, the second one will be to collect this data in a web server, and the last one will be to get the last location registered for the desired line and display it on the map. For tracking the vehicles, we would need to have access to a public API that should be connected with each bus/tram GPS. As this doesn’t exist in Krakow or at least is not available for public use, we will develop a second android application that will do the server side job. We will be able to choose in a simple interface the line number and a code letter to identify each vehicle (e.g. we can have 6 trams that belong to the line number 24 working at the same time). It will take the current mobile geolocation; this includes getting latitude, longitude and bearing from the GPS provider. Thus, we will be able to make a simulation of how the system works in real time by using the server app inside a tram and at the same time, using the client app and making requests to display the information of that tram. The client will also be able to check the path of the desired line without internet access. We will store the path and stops for each line locally in the phone memory using xml files due to the few requirements of available space it needs and the usefulness of checking a path when needed. This app will also offer the functionality of checking the timetable for the line, but in this case, it will link to the official Mpk website, so Internet access will be required. For storing all the coordinates for each vehicle at every moment we will need to create a database on a server. We have decided that the easiest way is to use Mysql and PHP for the deployment of the service. We will send GET and POST requests to the php files and those files will make the according queries to our database. Finally, based on all the collected data, we will be able to get some information about errors in the system of public transport timetables. We will check at what time a line was in each specific stop and compare it with the official timetable to find mistakes of time. We will determine if it is something that happens occasionally and related to external factors (e.g. traffic jams, breakdowns…) or if on the other hand, it is something that happens very often and the public transport timetables should be looked over and corrected.

Assessing the impact of adaptive accessibility on the optimal transport policy implementation by using an integrated land-use/transport model for Madrid

Accessibility is an essential concept widely used to evaluate the impact of land-use and transport strategies in transport and urban planning. Accessibility is typically evaluated by using a transport model or a land-use model independently or successively without a feedback loop, thus neglecting the interaction effects between the two systems and the induced competition effects among opportunities due to accessibility improvements. More than a mere methodological curiosity, failure to account for land- use/transport interactions and the competition effect may result in large underestimation of the policy effects. With the recent development of land-use and transport interaction (LUTI) models, there is a growing interest in using these models to adequately measure accessibility and evaluate its impact. The current study joins this research stream by embedding an accessibility measure in a LUTI model with two main aims. The first aim is to account for adaptive accessibility, namely the adjustment of the potential accessibility due to the effect of competition among opportunities (e.g., workplaces) as a result of improved accessibility. LUTI models are particularly suitable for assessing adaptive accessibility because the competition factor is a function of the number of jobs, which is related to land-use attractiveness and the number of workers which is related, among other factors, to the transport demand. The second aim is to identify the optimal implementation scenario of policy measures on the basis of the potential and adaptive accessibility and analyse the results in terms of social welfare and accessibility. The metropolitan area of Madrid is used as a case-study and two transport policy instruments, namely a cordon toll and bus frequency increase, have been chosen for the simulation study in order to present the usefulness of the approach to urban planners and policy makers. The MARS model (Metropolitan Activity Relocation Simulator) calibrated for Madrid was employed as the analysis tool. The impact of accessibility is embedded in the model through a social welfare function that includes not only costs and benefits to both road users and transport operators, but also costs and benefits for the government and society in general (external costs). An optimisation procedure is performed by the MARS model for maximizing the value of objective function in order to find the best (optimal) policy imp lementations intensity (i.e., price, frequency). Last, the two policy strategies are evaluated in terms of their accessibility. Results show that the accessibility with competition factor influences the optimal policy implementation level and also generates different results in terms of social welfare. In addition, mapping the difference between the potential and the adaptive accessibility indicators shows that the main changes occur in areas where there is a strong competition among land-use opportunities.

Use a simulation tool for multi-commodity pipeline scheduling

Pipeline transport represents one of the most important means of moving oil derivatives to different locations. It is both a reliable and inexpensive means of transport, and it yields small variable costs along with a great degree of reliability. Pipeline scheduling is not a trivial task; it involves considerable time from schedulers. Discussed here is a real-application case of a tool that helps schedulers simulate pipeline performance as a means of creating a feasible schedule for a particular time span.