Search results for: computational fluid dynamics approach

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Shagufta Tabassum

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The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. In this paper, we discuss the basic calibration and normalization procedure for time-domain reflectometry measurements. Our approach is to explain the different types of error occur during TDR measurements and how these errors can be eliminated or minimized.

Keywords: time domain reflectometry measurement techinque, cable and connector loss, oscilloscope loss, and normalization technique

Procedia PDF Downloads 194

Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

Procedia PDF Downloads 250

Authors: M. Bouhadef, K. Bouzelha-Hammoum, T. Guendouzen-Dabouz, A. Younsi, T. Zitoun

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The aim of this paper is to report the different experimental studies, conducted in the laboratory, dealing with the flow in the presence of an obstacle lying in a rectangular hydraulic channel. Both subcritical and supercritical regimes are considered. Generally, when considering the theoretical problem of the free-surface flow, in a fluid domain of finite depth, due to the presence of an obstacle, we suppose that the water is an inviscid fluid, which means that there is no sheared velocity profile, but constant upstream. In a hydraulic channel, it is impossible to satisfy this condition. Indeed, water is a viscous fluid and its velocity is null at the bottom. The two configurations are presented, i.e. a flow over an obstacle and a towed obstacle in a resting fluid.

Keywords: experiments, free-surface flow, hydraulic channel, subcritical regime, supercritical flow

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Authors: Sinsze Koo, Benjin Luo, Matthew Henry

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In order to increase the performance of an automatic transmission, the automatic transmission fluid is required to be warm up to an optimal operating temperature. In a conventional vehicle, cold starts result in friction loss occurring in the gear box and engine. The stop and go nature of city driving dramatically affect the warm-up of engine oil and automatic transmission fluid and delay the time frame needed to reach an optimal operating temperature. This temperature phenomenon impacts both engine and transmission performance but also increases fuel consumption and CO2 emission. The aim of this study is to develop know-how of the thermal behavior in order to identify thermal impacts and functional principles in automatic transmissions. Thermal behavior was studied using models and simulations, developed using GT-Suit, on a one-dimensional thermal and flow transport. A power train of a conventional vehicle was modeled in order to emphasis the thermal phenomena occurring in the various components and how they impact the automatic transmission performance. The simulation demonstrates the thermal model of a transmission fluid cooling system and its component parts in warm-up after a cold start. The result of these analyses will support the future designs of transmission systems and components in an attempt to obtain better fuel efficiency and transmission performance. Therefore, these thermal analyses could possibly identify ways that improve existing thermal management techniques with prioritization on fuel efficiency.

Keywords: thermal management, automatic transmission, hybrid, and systematic approach

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Authors: Sevil Igit, Merve Meric, Sarp Erturk

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In this paper, it is proposed to improve Daisy descriptor based face recognition using a novel One-Bit Transform (1BT) based pre-registration approach. The 1BT based pre-registration procedure is fast and has low computational complexity. It is shown that the face recognition accuracy is improved with the proposed approach. The proposed approach can facilitate highly accurate face recognition using DAISY descriptor with simple matching and thereby facilitate a low-complexity approach.

Keywords: face recognition, Daisy descriptor, One-Bit Transform, image registration

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Authors: O. Ojeda Mena, Y. Cressault, P. Teulet, J. P. Gonnet, D. F. N. Santos, MD. Cunha, M. S. Benilov

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The assumption of plasma in local thermal equilibrium (LTE) is commonly used to perform electric arc simulations for industrial applications. This assumption allows to model the arc using a set of magneto-hydromagnetic equations that can be solved with a computational fluid dynamic code. However, the LTE description is only valid in the arc column, whereas in the regions close to the electrodes the plasma deviates from the LTE state. The importance of these near-electrode regions is non-trivial since they define the energy and current transfer between the arc and the electrodes. Therefore, any accurate modelling of the arc must include a good description of the arc-electrode phenomena. Due to the modelling complexity and computational cost of solving the near-electrode layers, a simplified description of the arc-electrode interaction was developed in a previous work to study a steady high-pressure arc discharge, where the near-electrode regions are introduced at the interface between arc and electrode as boundary conditions. The present work proposes a similar approach to simulate the arc ignition in a free-burning arc configuration following an LTE description of the plasma. To obtain the transient evolution of the arc characteristics, appropriate boundary conditions for both the near-cathode and the near-anode regions are used based on recent publications. The arc-cathode interaction is modeled using a non-linear surface heating approach considering the secondary electron emission. On the other hand, the interaction between the arc and the anode is taken into account by means of the heating voltage approach. From the numerical modelling, three main stages can be identified during the arc ignition. Initially, a glow discharge is observed, where the cold non-thermionic cathode is uniformly heated at its surface and the near-cathode voltage drop is in the order of a few hundred volts. Next, a spot with high temperature is formed at the cathode tip followed by a sudden decrease of the near-cathode voltage drop, marking the glow-to-arc discharge transition. During this stage, the LTE plasma also presents an important increase of the temperature in the region adjacent to the hot spot. Finally, the near-cathode voltage drop stabilizes at a few volts and both the electrode and plasma temperatures reach the steady solution. The results after some seconds are similar to those presented for thermionic cathodes.

Keywords: arc-electrode interaction, thermal plasmas, electric arc simulation, cold electrodes

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Authors: Ashkan Javadzadegan, Aitak Javadzadegan, Babak Fakhim

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One of possible ways to retard movement of fluid is through applying an external magnetic field. In this regard, this study is focused on the effect of a uniform transverse magnetic field on fluid flow behavior inside a channel with a local symmetric constriction. Also, Ellis Non-Newtonian model is implemented to address the effects of shear-dependent viscosity. According to the results, the flow separation downstream of the constriction can be controlled by applying an external magnetic field and/or manipulating the shear-thinning degree of fluid. It is also demonstrated that pressure drop increases by an increase in the strength of the magnetic field.

Keywords: magnetic field, non-Newtonian, separation, shear thinning

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Authors: Ramdas Sonawane, Mahaveer Gadiya

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The control problem associated with nuclear dynamics is represented by nonlinear integro-differential equation with additive controls. To control chain reaction, certain amount of neutrons is added into (or withdrawn out of) chamber as and when required. It is not realistic. So, we can think of controlling the reactor dynamics by bilinear control, which enters the system as coefficient of state. In this paper, we study the approximate and exact controllability of parabolic integro-differential equation controlled by bilinear control with non-homogeneous boundary conditions in bounded domain. We prove the existence of control and propose an explicit control strategy.

Keywords: approximate control, exact control, bilinear control, nuclear dynamics, integro-differential equations

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Authors: Ahmed El-Banbi

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Several PVT models exist to represent how PVT properties are handled in sub-surface and surface engineering calculations for oil and gas production. The most commonly used models include black oil, modified black oil (MBO), and compositional models. These models are used in calculations that allow engineers to optimize and forecast well and reservoir performance (e.g., reservoir simulation calculations, material balance, nodal analysis, surface facilities, etc.). The choice of which model is dependent on fluid type and the production process (e.g., depletion, water injection, gas injection, etc.). Based on close to 2,000 reservoir fluid samples collected from different basins and locations, this paper presents some conclusions on the occurrence of reservoir fluids. It also reviews the common methods used to classify reservoir fluid types. Based on new criteria related to the production behavior of different fluids and economic considerations, an updated classification of reservoir fluid types is presented in the paper. Recommendations on the use of different PVT models to simulate the behavior of different reservoir fluid types are discussed. Each PVT model requirement is highlighted. Available methods for the calculation of PVT properties from each model are also discussed. Practical recommendations and tips on how to control the calculations to achieve the most accurate results are given.

Keywords: PVT models, fluid types, PVT properties, fluids classification

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Authors: Young Kwon Yang, In Sung Kang, Jung Ha Hwang, Jin Chul Park

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The present study is a foundational study for performance improvements on isolation wards to prevent proliferation of secondary infection of infectious diseases such as SARS, H1N1, and MERS inside hospitals. Accordingly, the present study conducted an analysis of the effect of sealing mechanisms and filling of openings on ensuring air tightness performance in isolation wards as well as simulation on air currents in improved isolation wards. The study method is as follows. First, previous studies on aerial infection type and mechanism were reviewed, and the review results were utilized as basic data of analysis on simulation of air current. Second, national and international legislations and regulations in relation to isolation wards as well as case studies on developed nations were investigated in order to identify the problems in isolation wards in Korea and improvement plans. Third, construction and facility plans were compared and analyzed between general and isolation wards focusing on large general hospitals in Korea, thereby conducting comparison and analysis on the performance and effects of air-tightness of general and isolation wards through CFD simulations. The study results showed that isolation wards had better air-tightness performance than that of general wards.

Keywords: AII Room, air-borne infection, CFD, computational fluid dynamics

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Authors: Devesh Motwani, Amey Kashyap

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Interest in cost effective drilling has increased substantially in the past years. Economics associated with drilling fluids is needed to be considered seriously for lesser cost per foot in planning and drilling of a wellbore and the various environmental concerns imposed by international communities related with the constituents of the drilling fluid. Viscofier such as Guar Gum is a high molecular weight polysaccharide from Guar plants, is used to increase viscosity in water-based and brine-based drilling fluids thus enabling more efficient cleaning of the bore. Other applications of this Viscofier are to reduce fluid loss by giving a better colloidal solution, decrease fluid friction and so minimising power requirements and used in hydraulic fracturing to increase the recovery of oil and gas. Guar gum is also used as a surfactant, synthetic polymer and defoamer. This paper presents experimental results to verifying the properties of guar gum as a viscofier and filtrate retainer as well as observing the impact of different quantities of guar gum and Carboxymethyl cellulose (CMC) in a standard sample of water based bentonite mud solution. This is in attempt to make a drilling fluid which contains half of the quantity of drilling mud used and yet is equally viscous to the standardised mud sample. Thus we can see that mud economics will be greatly affected by this approach. However guar gum is thermally stable till 60-65°C thus limited to be used in drilling shallow wells and for a wider thermal range, suitable chrome free additives are required.

Keywords: economics, guargum, viscofier, CMC, thermal stability

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Authors: Y. M. Aiyesimi, G. T. Okedayo, O. W. Lawal

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An investigation is made for unsteady MHD thin film flow of a third grade fluid down an inclined plane with slip boundary condition. The non-linear partial differential equation governing the flow and heat transfer are evaluated numerically using computer software called Maple to obtain velocity and temperature profile. The effect of slip and other various physical parameter on both velocity and temperature profile obtained are studied through several graphs.

Keywords: non-Newtonian fluid, MHD flow, third-grade fluid, Maple, slip boundary condition, heat transfer

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Authors: José Eduardo García-Mendiola

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In this work, a phenomenological approach to computational modeling of analogy processing is carried out. The paper goes through the consideration of the structure of the analogy, based on the possibility of sustaining the genesis of its elements regarding Husserl's genetic theory of association. Among particular processes which take place in order to get analogical inferences, there is one which arises crucial for enabling efficient base cases retrieval through long-term memory, namely analogical transference grounded on familiarity. In general, it has been argued that analogical reasoning is a way by which a conscious agent tries to determine or define a certain scope of objects and relationships between them using previous knowledge of other familiar domain of objects and relations. However, looking for a complete description of analogy process, a deeper consideration of phenomenological nature is required in so far, its simulation by computational programs is aimed. Also, one would get an idea of how complex it would be to have a fully computational account of the analogy elements. In fact, familiarity is not a result of a mere chain of repetitions of objects or events but generated insofar as the object/attribute or event in question is integrable inside a certain context that is taking shape as functionalities and functional approaches or perspectives of the object are being defined. Its familiarity is generated not by the identification of its parts or objective determinations as if they were isolated from those functionalities and approaches. Rather, at the core of such a familiarity between entities of different kinds lays the way they are functionally encoded. So, and hoping to make deeper inroads towards these topics, this essay allows us to consider that cognitive-computational perspectives can visualize, from the phenomenological projection of the analogy process reviewing achievements already obtained as well as exploration of new theoretical-experimental configurations towards implementation of analogy models in specific as well as in general purpose machines.

Keywords: analogy, association, encoding, retrieval

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Authors: C. D. Ellis, H. Xia, X. Chen

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Experimental and computational studies investigating heat transfer in separated flows have been of increasing importance over the last 60 years, as efforts are being made to understand and improve the efficiency of components such as combustors, turbines, heat exchangers, nuclear reactors and cooling channels. Understanding of not only the time-mean heat transfer properties but also the unsteady properties is vital for design of these components. As computational power increases, more sophisticated methods of modelling these flows become available for use. The hybrid LES-RANS approach has been applied to a blunt leading edge flat plate, utilising a structured grid at a moderate Reynolds number of 20300 based on the plate thickness. In the region close to the wall, the RANS method is implemented for two turbulence models; the one equation Spalart-Allmaras model and Menter’s two equation SST k-ω model. The LES region occupies the flow away from the wall and is formulated without any explicit subgrid scale LES modelling. Hybridisation is achieved between the two methods by the blending of the nearest wall distance. Validation of the flow was obtained by assessing the mean velocity profiles in comparison to similar studies. Identifying the vortex structures of the flow was obtained by utilising the λ2 criterion to identify vortex cores. The qualitative structure of the flow compared with experiments of similar Reynolds number. This identified the 2D roll up of the shear layer, breaking down via the Kelvin-Helmholtz instability. Through this instability the flow progressed into hairpin like structures, elongating as they advanced downstream. Proper Orthogonal Decomposition (POD) analysis has been performed on the full flow field and upon the surface temperature of the plate. As expected, the breakdown of POD modes for the full field revealed a relatively slow decay compared to the surface temperature field. Both POD fields identified the most energetic fluctuations occurred in the separated and recirculation region of the flow. Latter modes of the surface temperature identified these levels of fluctuations to dominate the time-mean region of maximum heat transfer and flow reattachment. In addition to the current research, work will be conducted in tracking the movement of the vortex cores and the location and magnitude of temperature hot spots upon the plate. This information will support the POD and statistical analysis performed to further identify qualitative relationships between the vortex dynamics and the response of the surface heat transfer.

Keywords: heat transfer, hybrid LES-RANS, separated and reattached flow, vortex dynamics

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Authors: Virendra Nath, Vipin Kumar

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Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

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Authors: Alexander Blokhin, Ekaterina Kruglova, Boris Semisalov

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Mathematical model based on the mesoscopic theory of polymer dynamics is developed for numerical simulation of the flows of polymeric liquid between two coaxial cylinders. This model is a system of nonlinear partial differential equations written in the cylindrical coordinate system and coupled with the heat conduction equation including a specific dissipation term. The stationary flows similar to classical Poiseuille ones are considered, and the resolving equations for the velocity of flow and for the temperature are obtained. For solving them, a fast pseudospectral method is designed based on Chebyshev approximations, that enables one to simulate the flows through the channels with extremely small relative values of the radius of inner cylinder. The numerical analysis of the dependance of flow on this radius and on the values of dissipation constant is done.

Keywords: dynamics of polymeric liquid, heat dissipation, singularly perturbed problem, pseudospectral method, Chebyshev polynomials, stabilization technique

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Authors: Shankaran Sitarama

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New Product Development (NPD) is invariably a team effort and involves effective teamwork. NPD team has members from different disciplines coming together and working through the different phases all the way from conceptual design phase till the production and product roll out. Creativity and Innovation are some of the key factors of successful NPD. Team members going through the different phases of NPD interact and work closely yet challenge each other during the design phases to brainstorm on ideas and later converge to work together. These two traits require the teams to have a divergent and a convergent thinking simultaneously. There needs to be a good balance. The team dynamics invariably result in conflicts among team members. While some amount of conflict (ideational conflict) is desirable in NPD teams to be creative as a group, relational conflicts (or discords among members) could be detrimental to teamwork. Team communication truly reflect these tensions and team dynamics. In this research, team communication (emails) between the members of the NPD teams is considered for analysis. The email communication is processed through a semantic analysis algorithm (LSA) to analyze the content of communication and a semantic similarity analysis to arrive at a social network graph that depicts the communication amongst team members based on the content of communication. The amount of communication (content and not frequency of communication) defines the interaction strength between the members. Social network adjacency matrix is thus obtained for the team. Standard social network analysis techniques based on the Adjacency Matrix (AM) and Dichotomized Adjacency Matrix (DAM) based on network density yield network graphs and network metrics like centrality. The social network graphs are then rendered for visual representation using a Metric Multi-Dimensional Scaling (MMDS) algorithm for node placements and arcs connecting the nodes (representing team members) are drawn. The distance of the nodes in the placement represents the tie-strength between the members. Stronger tie-strengths render nodes closer. Overall visual representation of the social network graph provides a clear picture of the team’s interactions. This research reveals four distinct patterns of team interaction that are clearly identifiable in the visual representation of the social network graph and have a clearly defined computational scheme. The four computational patterns of team interaction defined are Central Member Pattern (CMP), Subgroup and Aloof member Pattern (SAP), Isolate Member Pattern (IMP), and Pendant Member Pattern (PMP). Each of these patterns has a team dynamics implication in terms of the conflict level in the team. For instance, Isolate member pattern, clearly points to a near break-down in communication with the member and hence a possible high conflict level, whereas the subgroup or aloof member pattern points to a non-uniform information flow in the team and some moderate level of conflict. These pattern classifications of teams are then compared and correlated to the real level of conflict in the teams as indicated by the team members through an elaborate self-evaluation, team reflection, feedback form and results show a good correlation.

Keywords: team dynamics, team communication, team interactions, social network analysis, sna, new product development, latent semantic analysis, LSA, NPD teams

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Authors: Vishnu Asokan, Zaid M. Paloba

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Flow over cavities is an important area of research due to the significant change in flow physics caused by cavity aspect ratio, free stream Mach number and the nature of upstream boundary layer approaching the cavity leading edge. Cavity flow finds application in aircraft wheel well, weapons bay, combustion chamber of scramjet engines, etc. These flows are highly unsteady, compressible and turbulent and it involves mass entrainment coupled with acoustics phenomenon. Variation of flow dynamics in an angled cavity with a heated and cooled pylon upstream to the cavity with spatial combinations of heat flux addition and removal to the wall studied numerically. The goal of study is to investigate the effect of energy addition, removal to the cavity walls and pylon cavity flow dynamics. Preliminary steady state numerical simulations on inclined cavities with heat addition have shown that wall pressure profiles, as well as the recirculation, are influenced by heat transfer to the compressible fluid medium. Such a hybrid control of cavity flow dynamics in the form of heat transfer and pylon geometry can open out greater opportunities in enhancement of mixing and flame holding requirements of supersonic combustors. Addition of pylon upstream to the cavity reduces the acoustic oscillations emanating from the geometry. A numerical unsteady analysis of supersonic flow past cavities exposed to cavity wall heating and cooling with heated and cooled pylon helps to get a clear idea about the oscillation suppression in the cavity. A Cavity of L/D 4 and aft wall angle 22 degree with an upstream pylon of h/D=1.5 mm with a wall angle 29 degree exposed to supersonic flow of Mach number 2 and heat flux of 40 W/cm² and -40 W/cm² modeled for the above study. In the preliminary study, the domain is modeled and validated numerically with a turbulence model of SST k-ω using an HLLC implicit scheme. Both qualitative and quantitative flow data extracted and analyzed using advanced CFD tools. Flow visualization is done using numerical Schlieren method as the fluid medium gives the density variation. The heat flux addition to the wall increases the secondary vortex size of the cavity and removal of energy leads to the reduction in vortex size. The flow field turbulence seems to be increasing at higher heat flux. The shear layer thickness increases as heat flux increases. The steady state analysis of wall pressure shows that there is variation on wall pressure as heat flux increases. Shift in frequency of unsteady wall pressure analysis is an interesting observation for the above study. The time averaged skin friction seems to be reducing at higher heat flux due to the variation in viscosity of fluid inside the cavity.

Keywords: energy addition, frequency shift, Numerical Schlieren, shear layer, vortex evolution

Procedia PDF Downloads 139

Authors: Titus A. Beu

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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

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Authors: Mina Beheshti, Vida Shams, Mojtaba Esfandiari, Farzaneh Abdollahi, Abdolreza Ohadi

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Most of the people who survive a stroke need rehabilitation tools to regain their mobility. The core function of these devices is a brake actuator. The goal of this study is to design and control a magnetorheological brake which can be used as a rehabilitation tool. In fact, the fluid used in this brake is called magnetorheological fluid or MR that properties can change by variation of the magnetic field. The braking properties can be set as control by using this feature of the fluid. In this research, different MR brake designs are first introduced in each design, and the dimensions of the brake have been determined based on the required torque for foot movement. To calculate the brake dimensions, it is assumed that the shear stress distribution in the fluid is uniform and the fluid is in its saturated state. After designing the rehabilitation brake, the mathematical model of the healthy movement of a healthy person is extracted. Due to the nonlinear nature of the system and its variability, various adaptive controllers, neural networks, and robust have been implemented to estimate the parameters and control the system. After calculating torque and control current, the best type of controller in terms of error and control current has been selected. Finally, this controller is implemented on the experimental data of the patient's movements, and the control current is calculated to achieve the desired torque and motion.

Keywords: rehabilitation, magnetorheological fluid, knee, brake, adaptive control, robust control, neural network control, torque control

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Authors: Bibin Sagaram, Ronith Stanly, S. S. Suneesh

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Due to the dwindling supply of fuel reserves, engineers and designers now focus on fuel efficient designs for the solution of any problem; the transportation industry is not new to this kind of approach. Though the aerodynamic benefits of the dimples on a Golf-ball are known, it has never been scientifically tested on how such a design philosophy can improve the fuel efficiency of a real-life vehicle by imparting better aerodynamic performance. The main purpose of the paper is to establish the aerodynamic benefits of the Golf-ball-Inspired Dimpled Design in improving the fuel efficiency of a Super-mileage vehicle, constructed by Team Go Viridis for ‘Shell Eco Marathon Asia 2015’, and to predict the extent to which the results can be held valid for a road car. The body design was modeled in Autodesk Inventor and the Computational Fluid Dynamics (CFD) simulations were carried out using Ansys Fluent software. The aerodynamic parameters of designs (with and without the Golf-ball-Inspired Dimples) have been studied and the results are experimentally validated against those obtained from wind tunnel tests carried out on a 1:10 scaled-down 3D printed model. Test drives of the Super-mileage vehicle were carried out, under various conditions, to compare the variation in fuel efficiency with and without the Golf-ball-Inspired design. Primary investigations reveal an aerodynamic advantage of 25% for the vehicle with the Golf Ball Inspired Dimpled Design as opposed to the normal design. Initial tests conducted by ‘Mythbusters’ on Discovery Network using a modified road car has shown positive results which has motivated us to conduct such a research work using a custom-built experimental Super-Mileage vehicle. The content of the paper becomes relevant to the present Automotive and Energy industry where improving the fuel efficiency is of the top most priority.

Keywords: aerodynamics, CFD, fuel efficiency, golf ball

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Authors: Govind Sharma, Bahni Ray

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Ubiquitous nature of particle settling is governed by the presence of the surrounding fluid medium. Thermally stratified fluid alters the settling phenomenon of particles as well as their interactions. Direct numerical simulation (DNS) is carried out with an open-source library Immersed Boundary Adaptive Mesh Refinement (IBAMR) to quantify the fundamental mechanism based on Distributed Lagrangian Multiplier (DLM). The presence of background density gradient due to thermal stratification replaces the drafting-kissing-tumbling in a homogeneous fluid to drafting-kissing-separation behavior. Simulations are performed with a varying range of particle-fluid density ratios, and it is shown that the stratification effect on particle interactions varies with density ratio. It is observed that the combined role of buoyancy and inertia govern the physical mechanism of particle-particle interaction.

Keywords: direct numerical simulation, distributed lagrangian multiplier, rigidity constraint, sedimentation, stratification

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Authors: Dino Carpentras, Alejandro Dinkelberg, Michael Quayle

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Opinion dynamics models use an agent-based modeling approach to model people’s opinions. Model's properties are usually explored by testing the two 'degrees of freedom': the interaction rule and the network topology. The latter defines the connection, and thus the possible interaction, among agents. The interaction rule, instead, determines how agents select each other and update their own opinion. Here we show the existence of the third degree of freedom. This can be used for turning one model into each other or to change the model’s output up to 100% of its initial value. Opinion dynamics models represent the evolution of real-world opinions parsimoniously. Thus, it is fundamental to know how real-world opinion (e.g., supporting a candidate) could be turned into a number. Specifically, we want to know if, by choosing a different opinion-to-number transformation, the model’s dynamics would be preserved. This transformation is typically not addressed in opinion dynamics literature. However, it has already been studied in psychometrics, a branch of psychology. In this field, real-world opinions are converted into numbers using abstract objects called 'scales.' These scales can be converted one into the other, in the same way as we convert meters to feet. Thus, in our work, we analyze how this scale transformation may affect opinion dynamics models. We perform our analysis both using mathematical modeling and validating it via agent-based simulations. To distinguish between scale transformation and measurement error, we first analyze the case of perfect scales (i.e., no error or noise). Here we show that a scale transformation may change the model’s dynamics up to a qualitative level. Meaning that a researcher may reach a totally different conclusion, even using the same dataset just by slightly changing the way data are pre-processed. Indeed, we quantify that this effect may alter the model’s output by 100%. By using two models from the standard literature, we show that a scale transformation can transform one model into the other. This transformation is exact, and it holds for every result. Lastly, we also test the case of using real-world data (i.e., finite precision). We perform this test using a 7-points Likert scale, showing how even a small scale change may result in different predictions or a number of opinion clusters. Because of this, we think that scale transformation should be considered as a third-degree of freedom for opinion dynamics. Indeed, its properties have a strong impact both on theoretical models and for their application to real-world data.

Keywords: degrees of freedom, empirical validation, opinion scale, opinion dynamics

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Authors: Thomas Rowan, Mohammed Seaid

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A fast finite volume solver for multi-layered shallow water flows with mass exchange and an erodible bed is developed. This enables the user to solve a number of complex sediment-based problems including (but not limited to), dam-break over an erodible bed, recirculation currents and bed evolution as well as levy and dyke failure. This research develops methodologies crucial to the under-standing of multi-sediment fluvial mechanics and waterway design. In this model mass exchange between the layers is allowed and, in contrast to previous models, sediment and fluid are able to transfer between layers. In the current study we use a two-step finite volume method to avoid the solution of the Riemann problem. Entrainment and deposition rates are calculated for the first time in a model of this nature. In the first step the governing equations are rewritten in a non-conservative form and the intermediate solutions are calculated using the method of characteristics. In the second stage, the numerical fluxes are reconstructed in conservative form and are used to calculate a solution that satisfies the conservation property. This method is found to be considerably faster than other comparative finite volume methods, it also exhibits good shock capturing. For most entrainment and deposition equations a bed level concentration factor is used. This leads to inaccuracies in both near bed level concentration and total scour. To account for diffusion, as no vertical velocities are calculated, a capacity limited diffusion coefficient is used. The additional advantage of this multilayer approach is that there is a variation (from single layer models) in bottom layer fluid velocity: this dramatically reduces erosion, which is often overestimated in simulations of this nature using single layer flows. The model is used to simulate a standard dam break. In the dam break simulation, as expected, the number of fluid layers utilised creates variation in the resultant bed profile, with more layers offering a higher deviation in fluid velocity . These results showed a marked variation in erosion profiles from standard models. The overall the model provides new insight into the problems presented at minimal computational cost.

Keywords: erosion, finite volume method, sediment transport, shallow water equations

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Authors: Anshul Ashu

Abstract:

Computers are applied to the vehicle aerodynamics in two ways. One of two is Computational Fluid Dynamics (CFD) and other is Computer Aided Flow Visualization (CAFV). Out of two CFD is chosen because it shows the result with computer graphics. The simulation of flow field around the vehicle is one of the important CFD applications. The flow field can be solved numerically using panel methods, k-ε method, and direct simulation methods. The spoiler is the tool in vehicle aerodynamics used to minimize unfavorable aerodynamic effects around the vehicle and the parallel spoiler is set of two spoilers which are designed in such a manner that it could effectively reduce the drag. In this study, the standard k-ε model of the simplified version of Bugatti Veyron, Audi R8 and Porsche 911 are used to simulate the external flow field. Flow simulation is done for variable Reynolds number. The flow simulation consists of three different levels, first over the model without a rear spoiler, second for over model with single rear spoiler, and third over the model with parallel rear-spoiler. The second and third level has following parameter: the shape of the spoiler, the angle of attack and attachment position. A thorough analysis of simulations results has been found. And a new parallel spoiler is designed. It shows a little improvement in vehicle aerodynamics with a decrease in vehicle aerodynamic drag and lift. Hence, it leads to good fuel economy and traction force of the model.

Keywords: drag, lift, flow simulation, spoiler

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Authors: Amirhosein Moonesi Shabestary, Eckhard Krepper, Dirk Lucas

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The current PhD project comprises CFD-modeling and simulation of condensation and heat transfer inside horizontal pipes. Condensation plays an important role in emergency cooling systems of reactors. The emergency cooling system consists of inclined horizontal pipes which are immersed in a tank of subcooled water. In the case of an accident the water level in the core is decreasing, steam comes in the emergency pipes, and due to the subcooled water around the pipe, this steam will start to condense. These horizontal pipes act as a strong heat sink which is responsible for a quick depressurization of the reactor core when any accident happens. This project is defined in order to model all these processes which happening in the emergency cooling systems. The most focus of the project is on detection of different morphologies such as annular flow, stratified flow, slug flow and plug flow. This project is an ongoing project which has been started 1 year ago in Helmholtz Zentrum Dresden Rossendorf (HZDR), Fluid Dynamics department. In HZDR most in cooperation with ANSYS different models are developed for modeling multiphase flows. Inhomogeneous MUSIG model considers the bubble size distribution and is used for modeling small-scaled dispersed gas phase. AIAD (Algebraic Interfacial Area Density Model) is developed for detection of the local morphology and corresponding switch between them. The recent model is GENTOP combines both concepts. GENTOP is able to simulate co-existing large-scaled (continuous) and small-scaled (polydispersed) structures. All these models are validated for adiabatic cases without any phase change. Therefore, the start point of the current PhD project is using the available models and trying to integrate phase transition and wall condensing models into them. In order to simplify the idea of condensation inside horizontal tubes, 3 steps have been defined. The first step is the investigation of condensation inside a horizontal tube by considering only direct contact condensation (DCC) and neglect wall condensation. Therefore, the inlet of the pipe is considered to be annular flow. In this step, AIAD model is used in order to detect the interface. The second step is the extension of the model to consider wall condensation as well which is closer to the reality. In this step, the inlet is pure steam, and due to the wall condensation, a liquid film occurs near the wall which leads to annular flow. The last step will be modeling of different morphologies which are occurring inside the tube during the condensation via using GENTOP model. By using GENTOP, the dispersed phase is able to be considered and simulated. Finally, the results of the simulations will be validated by experimental data which will be available also in HZDR.

Keywords: wall condensation, direct contact condensation, AIAD model, morphology detection

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Authors: Behrooz Nikahval, Mohammad Saeed Ahrari-Khafi, Sakineh Behroozpoor, Saeed Nazifi

Abstract:

Osteoarthritis (OA) is a progressive and degenerative condition of the articular cartilage and other joints’ structures. It is essential to diagnose this condition as early as possible. The present research was performed to measure the Osteoprotegrin (OPG) and Tumor Necrosis Factor α (TNF-α) in synovial fluid and blood serum of dogs with surgically transected cruciate ligament as a model of OA, to evaluate if measuring of these parameters can be used as a way of early diagnosis of OA. In the present study, four mature, clinically healthy dogs were selected to investigate the effect of experimental OA, on OPG and TNF-α as a way of early detection of OA. OPG and TNF-α were measured in synovial fluid and blood serum on days 0, 14, 28, 90 and 180 after surgical transaction of cranial cruciate ligament in one stifle joint. Statistical analysis of the results showed that there was a significant increase in TNF-α in both synovial fluid and blood serum. OPG showed a decrease two weeks after OA induction. However, it fluctuated afterward. In conclusion, TNF-α could be used in both synovial fluid and blood serum as a way of early detection of OA; however, further research still needs to be conducted on OPG values in OA detection.

Keywords: osteoarthritis, osteoprotegrin, tumor necrosis factor α, synovial fluid, serum, dog

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Authors: Rong Wang, Sandra Hasanefendic, Elizabeth von Hauff, Bart Bossink

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Technological learning and learning curve models have been continuously used to estimate the photovoltaics (PV) cost development over time for the climate mitigation targets. They can integrate a number of technological learning sources which influence the learning process. Yet the accuracy and realistic predictions for cost estimations of PV development are still difficult to achieve. This paper develops four hypothetical-alternative learning curve models by proposing different combinations of technological learning sources, including both local and global technology experience and the knowledge stock. This paper specifically focuses on the non-linear relationship between the costs and technological learning source and their dynamic interaction and uses the system dynamics approach to predict a more accurate PV cost estimation for future development. As the case study, the data from China is gathered and drawn to illustrate that the learning curve model that incorporates both the global and local experience is more accurate and realistic than the other three models for PV cost estimation. Further, absorbing and integrating the global experience into the local industry has a positive impact on PV cost reduction. Although the learning curve model incorporating knowledge stock is not realistic for current PV cost deployment in China, it still plays an effective positive role in future PV cost reduction.

Keywords: photovoltaic, system dynamics, technological learning, learning curve

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Authors: N. P. Yadav, Deepti Verma

Abstract:

This paper focuses on the mathematical modeling for solidification of Al alloy in a cube mould cavity to study the solidification behavior of casting process. The parametric investigation of solidification process inside the cavity was performed by using computational solidification/melting model coupled with Volume of fluid (VOF) model. The implicit filling algorithm is used in this study to understand the overall process from the filling stage to solidification in a model metal casting process. The model is validated with past studied at same conditions. The solidification process are analyzed by including the effect of pouring velocity and temperature of liquid metal, effect of wall temperature as well natural convection from the wall and geometry of the cavity. These studies show the possibility of various defects during solidification process.

Keywords: buoyancy driven flow, natural convection driven flow, residual flow, secondary flow, volume of fluid

Procedia PDF Downloads 413