Geometrical optimization of a fast pyrolysis bubbling fluidized bed reactor using comutational fluid dynamics

This paper analyzes the physical phenomena that take place inside an 1 kg/h bubbling fluidized bed reactor located at Aston University and presents a geometrically modified version of it, in order to improve certain hydrodynamic and gas flow characteristics. The bed uses, in its current operation, 40 L/min of N2 at 520 °C fed through a distributor plate and 15 L/min purge gas stream, i.e., N2 at 20 °C, via the feeding tube. The Eulerian model of FLUENT 6.3 is used for the simulation of the bed hydrodynamics, while the k - ε model accounts for the effect of the turbulence field of one phase on the other. The three-dimensional simulation of the current operation of the reactor showed that a stationary bubble was formed next to the feeding tube. The size of the permanent bubble reaches up to the splash zone of the reactor, without any fluidizaton taking place underneath the feeder. The gas flow dynamics in the freeboard of the reactor is also analyzed. A modified version of the reactor is presented, simulated, and analyzed, together with a discussion on the impact of the flow dynamics on the fast pyrolysis of biomass. © 2010 American Chemical Society.

Seasonal dynamics of an aquatic macroinvertebrate assembly (Hydrobiological case study of Lake Balaton No. 2)

In 2002, 2003 and 2004, we took macoinvertebrate samples on a total of 36 occasions at the Badacsony bay of Lake Balaton. Our sampling site was characterised by areas of open water (in 2003 and 2004 full of reed-grass) as well as by areas covered by common reed (Phragmites australis) and narrowleaf cattail (Typha angustifolia). Samples were taken both from water body and benthic ooze by use of a stiff hand net. We have gained our data from processing 208 individual samples. We took samples frequently from early spring until late autumn for a deeper understanding of the processes of seasonal dynamics. The main seasonal patterns and temporal changes of diversity were described. We constructed a weather-dependent simulation model of the processes of seasonal dynamics in the interest of a possible further utilization of our data in climate change research. We described the total number of individuals, biovolume and diversity of all macroinvertebrate species with a single index and used the temporal trends of this index for simulation modelling. Our discrete deterministic model includes only the impact of temperature, other interactions might only appear concealed. Running the model for different climate change scenarios it became possible to estimate conditions for the 2070-2100 period. The results, however, should be treated very prudently not only because our model is very simple but also because the scenarios are the results of different models.

Analysis of climate change scenarios based on modelling of the seasonal dynamics of a Danubian copepod species

Climate change is one of the most crucial ecological problems of our age with great influence. Seasonal dynamics of aquatic communities are — among others — regulated by the climate, especially by temperature. In this case study we attempted the simulation modelling of the seasonal dynamics of a copepod species, Cyclops vicinus, which ranks among the zooplankton community, based on a quantitative database containing ten years of data from the Danube’s Göd area. We set up a simulation model predicting the abundance of Cyclops vicinus by considering only temperature as it affects the abundance of population. The model was adapted to eight years of daily temperature data observed between 1981 and 1994 and was tested successfully with the additional data of two further years. The model was run with the data series of climate change scenarios specified for the period around 2070- 2100. On the other hand we looked for the geographically analogous areas with the Göd region which are mostly similar to the future climate of the Göd area. By means of the above-mentioned points we can get a view how the climate of the region will change by the end of the 21st century, and the way the seasonal dynamics of a chosen planktonic crustacean species may follow this change. According to our results the area of Göd will be similar to the northern region of Greece. The maximum abundance of the examined species occurs a month to one and a half months earlier, moreover larger variances are expected between years in respect of the abundance. The deviations are expected in the direction of smaller or significantly larger abundance not observed earlier.

Docking and simulation study of the enantiospecificity of chiral epoxidation reactions catalyzed by chloroperoxidase

Chloroperoxidase (CPO), a 298-residue glycosylated protein from the fungus Caldariomyces fumago, is probably the most versatile heme enzyme yet discovered. Interest in CPO as a catalyst is based on its power to produce enantiomerically enriched products. Recent research has focused its attention on the ability of CPO to epoxidize alkenes in high regioselectivity and enantioselectivity as an efficient and environmentally benign alternative to traditional synthetic routes. There has been little work on the nature of ligand binding, which probably controls the regio- and enantiospecifity of CPO. Consequently it is here that we focus our work. We report docking calculations and computer simulations aimed at predicting the enantiospecificity of CPO-catalyzed epoxidation of three model substrates. On the basis of this work candidate mutations to improve the efficiency of CPO are predicted. In order to accomplish these aims, a simulated annealing and molecular dynamics protocol is developed to sample potentially reactive substrate/CPO complexes.

Computational fluid dynamics (CFD) based approach to consequence assessment of accidental release of hydrocarbon during storage and transportation

This thesis investigated the risk of accidental release of hydrocarbons during transportation and storage. Transportation of hydrocarbons from an offshore platform to processing units through subsea pipelines involves risk of release due to pipeline leakage resulting from corrosion, plastic deformation caused by seabed shakedown or damaged by contact with drifting iceberg. The environmental impacts of hydrocarbon dispersion can be severe. Overall safety and economic concerns of pipeline leakage at subsea environment are immense. A large leak can be detected by employing conventional technology such as, radar, intelligent pigging or chemical tracer but in a remote location like subsea or arctic, a small chronic leak may be undetected for a period of time. In case of storage, an accidental release of hydrocarbon from the storage tank could lead pool fire; further it could escalate to domino effects. This chain of accidents may lead to extremely severe consequences. Analyzing past accident scenarios it is observed that more than half of the industrial domino accidents involved fire as a primary event, and some other factors for instance, wind speed and direction, fuel type and engulfment of the compound. In this thesis, a computational fluid dynamics (CFD) approach is taken to model the subsea pipeline leak and the pool fire from a storage tank. A commercial software package ANSYS FLUENT Workbench 15 is used to model the subsea pipeline leakage. The CFD simulation results of four different types of fluids showed that the static pressure and pressure gradient along the axial length of the pipeline have a sharp signature variation near the leak orifice at steady state condition. Transient simulation is performed to obtain the acoustic signature of the pipe near leak orifice. The power spectral density (PSD) of acoustic signal is strong near the leak orifice and it dissipates as the distance and orientation from the leak orifice increase. The high-pressure fluid flow generates more noise than the low-pressure fluid flow. In order to model the pool fire from the storage tank, ANSYS CFX Workbench 14 is used. The CFD results show that the wind speed has significant contribution on the behavior of pool fire and its domino effects. The radiation contours are also obtained from CFD post processing, which can be applied for risk analysis. The outcome of this study will be helpful for better understanding of the domino effects of pool fire in complex geometrical settings of process industries. The attempt to reduce and prevent risks is discussed based on the results obtained from the numerical simulations of the numerical models.

A mathematical model for the maneuvering simulation of a propelled SPAR vessel

To predict the maneuvering performance of a propelled SPAR vessel, a mathematical model was established as a path simulator. A system-based mathematical model was chosen as it offers advantages in cost and time over full Computational Fluid Dynamics (CFD) simulations. The model is intended to provide a means of optimizing the maneuvering performance of this new vessel type. In this study the hydrodynamic forces and control forces are investigated as individual components, combined in a vectorial setting, and transferred to a body-fixed basis. SPAR vessels are known to be very sensitive to large amplitude motions during maneuvers due to the relatively small hydrostatic restoring forces. Previous model tests of SPAR vessels have shown significant roll and pitch amplitudes, especially during course change maneuvers. Thus, a full 6 DOF equation of motion was employed in the current numerical model. The mathematical model employed in this study was a combination of the model introduced by the Maneuvering Modeling Group (MMG) and the Abkowitz (1964) model. The new model represents the forces applied to the ship hull, the propeller forces and the rudder forces independently, as proposed by the MMG, but uses a 6DOF equation of motion introduced by Abkowitz to describe the motion of a maneuvering ship. The mathematical model was used to simulate the trajectory and motions of the propelled SPAR vessel in 10˚/10˚, 20˚/20˚ and 30˚/30˚ standard zig-zag maneuvers, as well as turning circle tests at rudder angles of 20˚ and 30˚. The simulation results were used to determine the maneuverability parameters (e.g. advance, transfer and tactical diameter) of the vessel. The final model provides the means of predicting and assessing the performance of the vessel type and can be easily adapted to specific vessel configurations based on the generic SPAR-type vessel used in this study.

Treeline dynamics in Siberia under changing climates as inferred from an individual-based model for Larix, supplementary material

Siberian boreal forests are expected to expand northwards in the course of global warming. However, processes of the treeline ecotone transition, as well astiming and related climate feedbacks are still not understood. Here, we present 'Larix Vegetation Simulator' LAVESI, an individual-based spatially-explicit model that can simulate Larix gmelinii (RUPR.) RUPR. stand dynamics in an attempt to improve our understanding about past and future treeline movements under changing climates. The relevant processes (growth, seed production and dispersal, establishment and mortality) are incorporated and adjusted to observation data mainly gained from the literature. Results of a local sensitivity analysis support the robustness of the model's parameterization by giving relatively small sensitivity values. We tested the model by simulating tree stands under modern climate across the whole Taymyr Peninsula, north-central Siberia (c. 64-80° N; 92-119° E). We find tree densities similar to observed forests in the northern to mid-treeline areas, but densities are overestimated in the southern parts of the simulated region. Finally, from a temperature-forcing experiment, we detect that the responses of tree stands lag the hypothetical warming by several decades, until the end of 21st century. With our simulation experiments we demonstrate that the newly-developed model captures the dynamics of the Siberian latitudinal treeline.

Interaction dynamics in small networks of nonlinear elements

We study a small circuit of coupled nonlinear elements to investigate general features of signal transmission through networks. The small circuit itself is perceived as building block for larger networks. Individual dynamics and coupling are motivated by neuronal systems: We consider two types of dynamical modes for an individual element, regular spiking and chattering and each individual element can receive excitatory and/or inhibitory inputs and is subjected to different feedback types (excitatory and inhibitory; forward and recurrent). Both, deterministic and stochastic simulations are carried out to study the input-output relationships of these networks. Major results for regular spiking elements include frequency locking, spike rate amplification for strong synaptic coupling, and inhibition-induced spike rate control which can be interpreted as a output frequency rectification. For chattering elements, spike rate amplification for low frequencies and silencing for large frequencies is characteristic

The (Un)Folding of Multidomain Proteins Through the Lens of Single-molecule Force-spectroscopy and Computer Simulation

Proteins are specialized molecules that catalyze most of the reactions that can sustain life, and they become functional by folding into a specific 3D structure. Despite their importance, the question, "how do proteins fold?" - first pondered in in the 1930's - is still listed as one of the top unanswered scientific questions as of 2005, according to the journal Science. Answering this question would provide a foundation for understanding protein function and would enable improved drug targeting, efficient biofuel production, and stronger biomaterials. Much of what we currently know about protein folding comes from studies on small, single-domain proteins, which may be quite different from the folding of large, multidomain proteins that predominate the proteomes of all organisms.

In this thesis I will discuss my work to fill this gap in understanding by studying the unfolding and refolding of large, multidomain proteins using the powerful combination of single-molecule force-spectroscopy experiments and molecular dynamic simulations.

The three model proteins studied - Luciferase, Protein S, and Streptavidin - lend insight into the inter-domain dependence for unfolding and the subdomain stabilization of binding ligands, and ultimately provide new insight into atomistic details of the intermediate states along the folding pathway.

Model simulation output data (CCSM3) related to uplift of Africa and Himalaya/Tibet Plateau and the influence on tropical African vegetation

Hominid evolution in the late Miocene has long been hypothesized to be linked to the retreat of the tropical rainforest in Africa. One cause for the climatic and vegetation change often considered was uplift of Africa, but also uplift of the Himalaya and the Tibetan Plateau was suggested to have impacted rainfall distribution over Africa. Recent proxy data suggest that in East Africa open grassland habitats were available to the common ancestors of hominins and apes long before their divergence and do not find evidence for a closed rainforest in the late Miocene. We used the coupled global general circulation model CCSM3 including an interactively coupled dynamic vegetation module to investigate the impact of topography on African hydro-climate and vegetation. We performed sensitivity experiments altering elevations of the Himalaya and the Tibetan Plateau as well as of East and Southern Africa. The simulations confirm the dominant impact of African topography for climate and vegetation development of the African tropics. Only a weak influence of prescribed Asian uplift on African climate could be detected. The model simulations show that rainforest coverage of Central Africa is strongly determined by the presence of elevated African topography. In East Africa, despite wetter conditions with lowered African topography, the conditions were not favorable enough to maintain a closed rainforest. A discussion of the results with respect to other model studies indicates a minor importance of vegetation-atmosphere or ocean-atmosphere feedbacks and a large dependence of the simulated vegetation response on the land surface/vegetation model.

Simulation of Oil Shale Semi-Coke Particle Cold Transportation in a Spouted Bed Using CPFD Method

The spouted bed was widely used due to its good mixing of particles and effective phase transferability between the gas and solid phase. In this paper, the transportation process of particles in a 3D spouted bed was studied using the Computational Particle Fluid Dynamics (CPFD) numerical method. Experiments were conducted to verify the validity of the simulation results. Distributions of the pressure, velocities and particle concentration of transportation devices were investigated. The motion state and characteristics of multiphase flows in the transportation device were demonstrated under various operating conditions. The results showed that a good consistency was obtained between the simulated results and the experimental results. The motion characteristics of the gas-solid two-phase flow in the device was effectively predicted, which could assist the optimal operating condition estimation for the spouted transportation process.

Simulation of Distributed Contact in String Instruments: a Modal Expansion Approach

Impactive contact between a vibrating string and a barrier is a strongly nonlinear phenomenon that presents several challenges in the design of numerical models for simulation and sound synthesis of musical string instruments. These are addressed here by applying Hamiltonian methods to incorporate distributed contact forces into a modal framework for discrete-time simulation of the dynamics of a stiff, damped string. The resulting algorithms have spectral accuracy, are unconditionally stable, and require solving a multivariate nonlinear equation that is guaranteed to have a unique solution. Exemplifying results are presented and discussed in terms of accuracy, convergence, and spurious high-frequency oscillations.