Search results for: cosmological simulations

Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Ria Forner

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Introduction: Due to increases in the SNR at 7T and above, it becomes more favourable to make use of X-nuclear imaging. Integrated body coils tuned to 120MHz for 31P, 79MHz for 23Na, and 75 MHz for 13C at 7T were simulated with a human male, female, or child body model to assess strategies of use for metabolic MR imaging in the body. Methods: B1 and SAR efficiencies in the heart, liver, spleen, and kidneys were assessed using numerical simulations over the three frequencies with phase shimming. Results: B1+ efficiency is highly variable over the different organs, particularly for the highest frequency; however, local SAR efficiency remains relatively constant over the frequencies in all subjects. Although the optimal phase settings vary, one generic phase setting can be identified for each frequency at which the penalty in B1+ is at a max of 10%. Discussion: The simulations provide practical strategies for power optimization, B1 management, and maintaining safety. As expected, the B1 field is similar at 75MHz and 79MHz, but reduced at 120MHz. However, the B1 remains relatively constant when normalised by the square root of the peak local SAR. This is in contradiction to generalized SAR considerations of 1H MRI at different field strengths, which is defined by global SAR instead. Conclusion: Although the B1 decreases with frequency, SAR efficiency remains constant throughout the investigated frequency range. It is possible to shim the body coil to obtain a maximum of 10% extra B1+ in a specific organ in a body when compared to a generic setting.

Keywords: birdcage, multi-nuclear, B1 shimming, 7 Tesla MRI, liver, kidneys, heart, spleen

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Authors: Christian Klettner, Ian Eames, Tristan Robinson

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Tsunami is characterised by their very long time periods and can have devastating consequences when these inundate through built-up coastal regions as in the 2004 Indian Ocean and 2011 Tohoku Tsunami. This work aims to investigate the effect of these long waves on the flow through and around a group of buildings, which are abstracted to circular cylinders. The research approach used in this study was using experiments and numerical simulations. Large-scale experiments were carried out at HR Wallingford. The novelty of these experiments is (I) the number of bodies present (up to 64), (II) the long wavelength of the input waves (80 seconds) and (III) the width of the tank (4m) which gives the unique opportunity to investigate three length scales, namely the diameter of the building, the diameter of the array and the width of the tank. To complement the experiments, dam break flow past the same arrays is investigated using three-dimensional numerical simulations in OpenFOAM. Dam break flow was chosen as it is often used as a surrogate for the tsunami in previous research and is used here as there are well defined initial conditions and high quality previous experimental data for the case of a single cylinder is available. The focus of this work is to better understand the effect of the solid void fraction on the force and flow through and around the array. New qualitative and quantitative diagnostics are developed and tested to analyse the complex coupled interaction between the cylinders.

Keywords: computational fluid dynamics, tsunami, forces, complex geometry

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Authors: Taiki Baba, Tomoaki Hashimoto

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The random dither quantization method enables us to achieve much better performance than the simple uniform quantization method for the design of quantized control systems. Motivated by this fact, the stochastic model predictive control method in which a performance index is minimized subject to probabilistic constraints imposed on the state variables of systems has been proposed for linear feedback control systems with random dither quantization. In other words, a method for solving optimal control problems subject to probabilistic state constraints for linear discrete-time control systems with random dither quantization has been already established. To our best knowledge, however, the feasibility of such a kind of optimal control problems has not yet been studied. Our objective in this paper is to investigate the feasibility of stochastic model predictive control problems for linear discrete-time control systems with random dither quantization. To this end, we provide the results of numerical simulations that verify the feasibility of stochastic model predictive control problems for linear discrete-time control systems with random dither quantization.

Keywords: model predictive control, stochastic systems, probabilistic constraints, random dither quantization

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Authors: Misbah Khan, Jian Wen, Muhammad Asif Shakoori

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The Organic Rankine Cycle (ORC) plays an important role in converting low-temperature heat sources into electrical power by using refrigerants as working fluids. The thermophysical properties of working fluids are essential for designing ORC. HFO-1336mzz(Z) (cis-1,1,1,4,4,4-hexafluoro-2-butene) considered as working fluid and have almost 99% low GWP and relatively same thermophysical properties used as a replacement of HFC-245fa (1,1,1,3,3-pentafluoro-propane). The environmental, safety, healthy and thermophysical properties of HFO-1336mzz(Z) are needed to use it in a practical system. In this paper, Molecular dynamics simulations were used to investigate the Homogeneous condensation, thermophysical and structural properties of HFO-1336mzz(Z) and HFC-245fa. The effect of various temperatures and pressures on thermophysical properties and condensation was extensively investigated. The liquid densities and isobaric heat capacities of this refrigerant was simulated at 273.15K to 353.15K temperatures and pressure0.5-4.0MPa. The simulation outcomes were compared with experimental data to validate our simulation method. The mean square displacement for different temperatures was investigated for dynamical analysis. The variations in potential energies and condensation rate were simulated to get insight into the condensation process. The radial distribution function was simulated at the micro level for structural analysis and revealed that the phase transition of HFO-1336mzz(Z) did not affect the intramolecular structure.

Keywords: homogenous condensation, refrigerants, molecular dynamics simulations, organic rankine cycle

Procedia PDF Downloads 152

Authors: N. Rajeswara Rao, T. Venkatappa Rao, K. Sowri Babu, N. Srinivas Rao, P. S. V. Shanmukhi

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Carboxymethyl Starch (CMS) is a biopolymer derived from starch by the substitution method. CMS is proclaimed to have improved physicochemical properties than native starch. The present work deals with the effect of gamma radiation on the physicochemical properties of CMS. The samples were exposed to gamma irradiation of doses 30, 60 and 90 kGy. The resultant properties were studied with electron spin resonance (ESR), fourier transform infrared spectrometer (FTIR), differential scanning calorimeter (DSC), X-ray diffractometer (XRD) and scanning electron microscopy. Irradiation of CMS by gamma rays initiates cleavage of glucosidic bonds producing different types of radicals. Some of these radicals convert to peroxy radicals by abstracting oxygen. The ESR spectrum of CMS is anisotropic and is thought to be due to the superposition of various component spectra. In order to analyze the ESR spectrum, computer simulations were also employed. ESR spectra are also recorded under different conditions like post-irradiation times, variable temperatures and saturation behavior in order to evaluate the stability of free radicals produced on irradiation. Thermal studies from DSC depict that for CMS the gelatization process was absconded at higher doses. Relative crystallinity was reduced significantly after irradiation from XRD Studies. FTIR studies also confirm the same aspect. From ESR studies, it was concluded that irradiated CMS could be a potential reference material in ESR dosimetry.

Keywords: gamma rays, free radicals, ESR simulations, gelatization

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Authors: Dahia Chibouti, Benoit Trouette, Eric Chenier

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With the development of micro-electro-mechanical systems (MEMS), understanding fluid flow and heat transfer at the micrometer scale is crucial. In the case where the flow characteristic length scale is narrowed to around ten times the mean free path of gas molecules, the classical fluid mechanics and energy equations are still valid in the bulk flow, but particular attention must be paid to the gas/solid interface boundary conditions. Indeed, in the vicinity of the wall, on a thickness of about the mean free path of the molecules, called the Knudsen layer, the gas molecules are no longer in local thermodynamic equilibrium. Therefore, macroscopic models based on the continuity of velocity, temperature and heat flux jump conditions must be applied at the fluid/solid interface to take this non-equilibrium into account. Although these macroscopic models are widely used, the assumptions on which they depend are not necessarily verified in realistic cases. In order to get rid of these assumptions, simulations at the molecular scale are carried out to study how molecule interaction with walls can change the fluid flow and heat transfers at the vicinity of the walls. The developed approach is based on a kind of heterogeneous multi-scale method: micro-domains overlap the continuous domain, and coupling is carried out through exchanges of information between both the molecular and the continuum approaches. In practice, molecular dynamics describes the fluid flow and heat transfers in micro-domains while the Navier-Stokes and energy equations are used at larger scales. In this framework, two kinds of micro-simulation are performed: i) in bulk, to obtain the thermo-physical properties (viscosity, conductivity, ...) as well as the equation of state of the fluid, ii) close to the walls to identify the relationships between the slip velocity and the shear stress or between the temperature jump and the normal temperature gradient. The coupling strategy relies on an implicit formulation of the quantities extracted from micro-domains. Indeed, using the results of the molecular simulations, a Bayesian regression is performed in order to build continuous laws giving both the behavior of the physical properties, the equation of state and the slip relationships, as well as their uncertainties. These latter allow to set up a learning strategy to optimize the number of micro simulations. In the present contribution, the first results regarding this coupling associated with the learning strategy are illustrated through parametric studies of convergence criteria, choice of basis functions and noise of input data. Anisothermic flows of a Lennard Jones fluid in micro-channels are finally presented.

Keywords: multi-scale, microfluidics, micro-channel, hybrid approach, coupling

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Authors: Mahdiyeh Gholaminezhad

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Context: The study focuses on the potential impact of Sorafenib on SOAT1 protein in liver cancer treatment, addressing the need for more effective therapeutic options. Research aim: To explore the effects of Sorafenib on the activity of SOAT1 protein in liver cancer cells. Methodology: Molecular docking was employed to analyze the interaction between Sorafenib and SOAT1 protein. Findings: The study revealed a significant effect of Sorafenib on the stability and activity of SOAT1 protein, suggesting its potential as a treatment for liver cancer. Theoretical importance: This research highlights the molecular mechanism underlying Sorafenib's anti-cancer properties, contributing to the understanding of its therapeutic effects. Data collection: Data on the molecular structure of Sorafenib and SOAT1 protein were obtained from computational simulations and databases. Analysis procedures: Molecular docking simulations were performed to predict the binding interactions between Sorafenib and SOAT1 protein. Question addressed: How does Sorafenib influence the activity of SOAT1 protein and what are the implications for liver cancer treatment? Conclusion: The study demonstrates the potential of Sorafenib as a targeted therapy for liver cancer by affecting the activity of SOAT1 protein. Reviewers' Comments: The study provides valuable insights into the molecular basis of Sorafenib's action on SOAT1 protein, suggesting its therapeutic potential. To enhance the methodology, the authors could consider validating the docking results with experimental data for further validation.

Keywords: liver cancer, sorafenib, SOAT1, molecular docking

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Authors: Mira Ezora Zainal Abidin, Siti Fauzuna Othman, Zalina Harun, M. Hafiz M. Pikri

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In a fire incident involving a Nitrogen storage tank that over-pressured and exploded, resulting in a fire in one of the units in a refinery, lack of data and evidence hampered the investigation to determine the root cause. Instrumentation and fittings were destroyed in the fire. To make it worst, this incident occurred during the COVID-19 pandemic, making collecting and testing evidence delayed. In addition to that, the storage tank belonged to a third-party company which requires legal agreement prior to the refinery getting approval to test the remains. Despite all that, the investigation had to be carried out with stakeholders demanding answers. The investigation team had to devise alternative means to support whatever little evidence came out as the most probable root cause. International standards, practices, and previous incidents on similar tanks were referred. To narrow down to just one root cause from 8 possible causes, transient simulations were conducted to simulate the overpressure scenarios to prove and eliminate the other causes, leaving one root cause. This paper shares the methodology used and details how transient simulations were applied to help solve this. The experience and lessons learned gained from the event investigation and from numerous case studies via transient analysis in finding the root cause of the accident leads to the formulation of future mitigations and design modifications aiming at preventing such incidents or at least minimize the consequences from the fire incident.

Keywords: fire, transient, simulation, relief

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Authors: Nokwethaba Makhanya, Babatunde J. Abiodun, Piotr Wolski

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Climate change possibly intensifies hydrological droughts and reduces water availability in river basins. Despite this, most research on climate change effects in southern Africa has focused exclusively on meteorological droughts. This thesis projects the potential impact of climate change on the future characteristics of hydrological droughts in the Limpopo River Basin (LRB). The study uses regional climate model (RCM) measurements (from the Coordinated Regional Climate Downscaling Experiment, CORDEX) and a combination of hydrological simulations (using the Soil and Water Assessment Tool Plus model, SWAT+) to predict the impacts at four global warming levels (GWLs: 1.5℃, 2.0℃, 2.5℃, and 3.0℃) under the RCP8.5 future climate scenario. The SWAT+ model was calibrated and validated with a streamflow dataset observed over the basin, and the sensitivity of model parameters was investigated. The performance of the SWAT+LRB model was verified using the Nash-Sutcliffe efficiency (NSE), Percent Bias (PBIAS), Root Mean Square Error (RMSE), and coefficient of determination (R²). The Standardized Precipitation Evapotranspiration Index (SPEI) and the Standardized Precipitation Index (SPI) have been used to detect meteorological droughts. The Soil Water Index (SSI) has been used to define agricultural drought, while the Water Yield Drought Index (WYLDI), the Surface Run-off Index (SRI), and the Streamflow Index (SFI) have been used to characterise hydrological drought. The performance of the SWAT+ model simulations over LRB is sensitive to the parameters CN2 (initial SCS runoff curve number for moisture condition II) and ESCO (soil evaporation compensation factor). The best simulation generally performed better during the calibration period than the validation period. In calibration and validation periods, NSE is ≤ 0.8, while PBIAS is ≥ ﹣80.3%, RMSE ≥ 11.2 m³/s, and R² ≤ 0.9. The simulations project a future increase in temperature and potential evapotranspiration over the basin, but they do not project a significant future trend in precipitation and hydrological variables. However, the spatial distribution of precipitation reveals a projected increase in precipitation in the southern part of the basin and a decline in the northern part of the basin, with the region of reduced precipitation projected to increase with GWLs. A decrease in all hydrological variables is projected over most parts of the basin, especially over the eastern part of the basin. The simulations predict meteorological droughts (i.e., SPEI and SPI), agricultural droughts (i.e., SSI), and hydrological droughts (i.e., WYLDI, SRI) would become more intense and severe across the basin. SPEI-drought has a greater magnitude of increase than SPI-drought, and agricultural and hydrological droughts have a magnitude of increase between the two. As a result, this research suggests that future hydrological droughts over the LRB could be more severe than the SPI-drought projection predicts but less severe than the SPEI-drought projection. This research can be used to mitigate the effects of potential climate change on basin hydrological drought.

Keywords: climate change, CORDEX, drought, hydrological modelling, Limpopo River Basin

Procedia PDF Downloads 128

Authors: Elisa Y. M. Ang, Teng Yong Ng, Jingjie Yeo, Rongming Lin, Zishun Liu, K. R. Geethalakshmi

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By stacking carbon nanotubes (CNT) one on top of another, single layer CNT arrays can perform water-salt separation with ultra-high permeability and selectivity. Such outer-wall CNT slit membrane is named as the transverse flow CNT membrane. By adjusting the slit size between neighboring CNTs, the membrane can be configured to sieve out different solutes, right down to the separation of monovalent salt ions from water. Molecular dynamics (MD) simulation results show that the permeability of transverse flow CNT membrane is more than two times that of conventional axial-flow CNT membranes, and orders of magnitude higher than current reverse osmosis membrane. In addition, by carrying out MD simulations with different CNT size, it was observed that the variance in desalination performance with CNT size is small. This insensitivity of the transverse flow CNT membrane’s performance to CNT size is a distinct advantage over axial flow CNT membrane designs. Not only does the membrane operate well under constant pressure desalination operation, but MD simulations further indicate that oscillatory operation can further enhance the membrane’s desalination performance, making it suitable for operation such as electrodialysis reversal. While there are still challenges that need to be overcome, particularly on the physical fabrication of such membrane, it is hope that this versatile membrane design can bring the idea of using low dimensional structures for desalination closer to reality.

Keywords: carbon nanotubes, membrane desalination, transverse flow carbon nanotube membrane, molecular dynamics

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Authors: Mitchell J. Baum, Badin Gibbes, Greg Collecutt

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This study details a three-dimensional field-scale numerical investigation conducted for the Gold Coast Desalination Plant (GCDP) offshore multiport brine diffuser. Quantitative assessment of diffuser performance with regard to trajectory, dilution and mapping of seafloor concentration distributions was conducted for 100% plant operation. The quasi-steady Computational Fluid Dynamics (CFD) simulations were performed using the Reynolds averaged Navier-Stokes equations with a k-ω shear stress transport turbulence closure scheme. The study compliments a field investigation, which measured brine plume characteristics under similar conditions. CFD models used an iterative mesh in a domain with dimensions 400 m long, 200 m wide and an average depth of 24.2 m. Acoustic Doppler current profiler measurements conducted in the companion field study exhibited considerable variability over the water column. The effect of this vertical variability on simulated discharge outcomes was examined. Seafloor slope was also accommodated into the model. Ambient currents varied predominantly in the longshore direction – perpendicular to the diffuser structure. Under these conditions, the alternating port orientation of the GCDP diffuser resulted in simultaneous subjection to co-propagating and counter-propagating ambient regimes. Results from quiescent ambient simulations suggest broad agreement with empirical scaling arguments traditionally employed in design and regulatory assessments. Simulated dynamic ambient regimes showed the influence of ambient crossflow upon jet trajectory, dilution and seafloor concentration is significant. The effect of ambient flow structure and the subsequent influence on jet dynamics is discussed, along with the implications for using these different simulation approaches to inform regulatory decisions.

Keywords: computational fluid dynamics, desalination, field-scale simulation, multiport brine diffuser, negatively buoyant jet

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Authors: Alvaro Jose Cordova, Hsuan Teh Hu

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The use of concrete masonry constructions in developing countries has become very frequent, especially for domestic purpose. Most of them with asymmetric wall configurations in plan resulting in significant torsional actions when subjected to seismic loads. The study consisted on the finding of a material model for hollow unreinforced concrete masonry and a validation with experimental data found in literature. Numerical simulations were performed to 20 buildings with variations in wall distributions and heights. Results were analyzed by inspection and with a non-linear static method. The findings revealed that eccentricities as well as structure rigidities have a strong influence on the overall response of concrete masonry buildings. In addition, slab rotations depicted more accurate information about the torsional behavior than maximum versus average displacement ratios. The failure modes in low buildings were characterized by high tensile strains in the first floor. Whereas in tall buildings these strains were lowered significantly by higher compression stresses due to a higher self-weight. These tall buildings developed multiple plastic hinges along the height. Finally, the non-linear static analysis exposed a brittle response for all masonry assemblies. This type of behavior is undesired in any construction and the need for a material model for reinforced masonry is pointed out.

Keywords: concrete damaged plasticity, concrete masonry, macro-modeling, nonlinear static analysis, torsional capacity

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Authors: Chih-Hua Wu, Bang-Fuh Chen, Keryea Soong

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Midges can move on the surface of the water at speeds of approximately 340 body-lengths/s and can move continuously for >90 min. Their wings periodically scull the sea surface to push water backward and thus generate thrust; their other body parts, including their three pairs of legs, touch the water only occasionally. The aim of this study was to investigate the locomotion mechanism of marine midges with a size of 2 mm and living in shallow reefs in Wanliton, southern Taiwan. We assumed that midges generate lift through two mechanisms: by sculling the surface of seawater to leverage the generated tension for thrust and by retracting their wings to generate aerodynamic lift at a suitable angle of attack. We performed computational fluid dynamic simulations to determine the mechanism of midge locomotion above the surface of the water. The simulations indicated that ground effects are essential and that both the midge trunk and wing tips must be very close to the water surface to produce sufficient lift to keep the midge airborne. Furthermore, a high wing-beat frequency is crucial for the midge to produce sufficient lift during wing retraction. Accordingly, ground effects, forward speed, and high wing-beat frequency are major factors influencing the ability of midges to generate sufficient lift and remain airborne above the water surface.

Keywords: ground effect, water locomotion, CFD, aerodynamic lift

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Authors: Mohamed Ali Abdennadher

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Digital rock physics, an emerging field leveraging advanced imaging and numerical techniques, offers a promising approach to investigating the mechanical properties of granular materials without extensive physical experiments. This study focuses on using X-Ray Computed Tomography (CT) to capture the three-dimensional (3D) structure of coarse-grained soil at the particle level, combined with finite element analysis (FEA) to simulate the soil's behavior under compression. The primary goal is to establish a reliable virtual testing framework that can replicate laboratory results and offer deeper insights into soil mechanics. The methodology involves acquiring high-resolution CT scans of coarse-grained soil samples to visualize internal particle morphology. These CT images undergo processing through noise reduction, thresholding, and watershed segmentation techniques to isolate individual particles, preparing the data for subsequent analysis. A custom Python script is employed to extract particle shapes and conduct a statistical analysis of particle size distribution. The processed particle data then serves as the basis for creating a finite element model comprising approximately 500 particles subjected to one-dimensional compression. The FEA simulations explore the effects of mesh refinement and friction coefficient on stress distribution at grain contacts. A multi-layer meshing strategy is applied, featuring finer meshes at inter-particle contacts to accurately capture mechanical interactions and coarser meshes within particle interiors to optimize computational efficiency. Despite the known challenges in parallelizing FEA to high core counts, this study demonstrates that an appropriate domain-level parallelization strategy can achieve significant scalability, allowing simulations to extend to very high core counts. The results show a strong correlation between the finite element simulations and laboratory compression test data, validating the effectiveness of the virtual experiment approach. Detailed stress distribution patterns reveal that soil compression behavior is significantly influenced by frictional interactions, with frictional sliding, rotation, and rolling at inter-particle contacts being the primary deformation modes under low to intermediate confining pressures. These findings highlight that CT data analysis combined with numerical simulations offers a robust method for approximating soil behavior, potentially reducing the need for physical laboratory experiments.

Keywords: X-Ray computed tomography, finite element analysis, soil compression behavior, particle morphology

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Authors: Gregor Vidmar, Rožle Repič, Boštjan Lesar, Miha Humar

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The study investigates the impact of cracks in surface coatings on moisture content (MC) and related fungal growth in window frames made of thermally modified (TM) and native Norway spruce using hygrothermal simulations for Ljubljana, Slovenia. Comprehensive validation against field test data confirmed the numerical model's predictions, demonstrating similar trends in MC changes over the investigated four years. Various established mould growth models (isopleth, VTT, bio hygrothermal) did not appropriately reflect differences between the spruce types because they do not consider material moisture content, leading to the main conclusion that TM spruce is more resistant to moisture-related issues. Wood's MC influences fungal decomposition, typically occurring above 25% - 30% MC, with some fungi growing at lower MC under conducive conditions. Surface coatings cannot wholly prevent water penetration, which becomes significant when the coating is damaged. This study investigates the detrimental effects of surface coating cracks on wood moisture absorption, comparing TM spruce and native spruce window frames. Simulations were conducted for undamaged and damaged coatings (from 1 mm to 9 mm wide cracks) on window profiles as well as for uncoated profiles. Sorption curves were also measured up to 95% of the relative humidity. MC was measured in the frames exposed to actual climatic conditions and compared to simulated data for model validation. The study utilizes a simplified model of the bottom frame part due to convergence issues with simulations of the whole frame. TM spruce showed about 4% lower MC content compared to native spruce. Simulations showed that a 3 mm wide crack in native spruce coatings for the north orientation poses significant moisture risks, while a 9 mm wide crack in TM spruce coatings remains acceptable furthermore in the case of uncoated TM spruce could be acceptable. In addition, it seems that large enough cracks may cause even worse moisture dynamics compared to uncoated native spruce profiles. The absorption curve comes out to be the far most influential parameter, and the next one is density. Existing mould growth models need to be upgraded to reflect wood material differences accurately. Due to the lower sorption curve of TM spruce, in reality, higher RH values are obtained under the same boundary conditions, which implies a more critical situation according to these mould growth models. Still, it does not reflect the difference in materials, especially under external exposure conditions. Even if different substrate categories in the isopleth and bio-hygrothermal model or different sensitivity material classes for standard and TM wood are used, it does not necessarily change the expected trends; thus, models with MC being the inherent part of the models should be introduced. Orientation plays a crucial role in moisture dynamics. Results show that for similar moisture dynamics, for Norway spruce, the crack could be about 2 mm wider on the south than on the north side. In contrast, for TM spruce, orientation isn't as important, compared to other material properties. The study confirms the enhanced suitability of TM spruce for window frames in terms of moisture resistance and crack tolerance in surface coatings.

Keywords: hygrothermal simulations, mould growth, surface coating, thermally modified wood, window frame

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Authors: Seongcheol Kwon, Jeongmin Kim, Kwang Ryel Ryu

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We assume an IoT-based smart-home environment where the on-off status of each of the electrical appliances including the room lights can be recognized in a real time by monitoring and analyzing the smart meter data. At any moment in such an environment, we can recognize what the household or the user is doing by referring to the status data of the appliances. In this paper, we focus on a smart-home service that is to activate a robot vacuum cleaner at right time by recognizing the user situation, which requires a situation-aware model that can distinguish the situations that allow vacuum cleaning (Yes) from those that do not (No). We learn as our candidate models a few classifiers such as naïve Bayes, decision tree, and logistic regression that can map the appliance-status data into Yes and No situations. Our training and test data are obtained from simulations of user behaviors, in which a sequence of user situations such as cooking, eating, dish washing, and so on is generated with the status of the relevant appliances changed in accordance with the situation changes. During the simulation, both the situation transition and the resulting appliance status are determined stochastically. To compare the performances of the aforementioned classifiers we obtain their learning curves for different types of users through simulations. The result of our empirical study reveals that naïve Bayes achieves a slightly better classification accuracy than the other compared classifiers.

Keywords: situation-awareness, smart home, IoT, machine learning, classifier

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Authors: Sahil Kapahi

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A Formula SAE competition is characterized by typical track layouts having slaloms, tight corners and short straights, which favor a particular range of engine speed for a given set of gear ratios. Therefore, it is imperative that the power-train is optimized for the corresponding engine rpm band. This paper describes the process of designing, simulating and validating an air intake manifold for an inline four cylinder four-stroke internal combustion gasoline engine based on analysis of required vehicle performance. The requirements for the design of subject intake were set considering the rules of FSAE competitions and analysis of engine performance patterns for typical competition scenarios, carried out using OPTIMUMLAP software. Manifold geometry was optimized using results of air flow simulations performed on ANSYS CFX, and subsequent effect of this geometry on the engine was modeled using 1D simulation on Ricardo WAVE. A design was developed to meet the targeted performance standards in terms of engine torque output and volumetric efficiency. Finally, the intake manifold was manufactured and assembled onto the vehicle, and the engine output of the vehicle with the designed intake was studied using a dynamometer. The results of the dynamometer testing were then validated against predicted values derived from the Ricardo WAVE modeling and benefits to performance of the vehicle were established.

Keywords: 1 D Simulation, air flow simulation, ANSYS CFX, four-stroke engine, OPTIMUM LAP, Ricardo WAVE

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Authors: Gabriel Sitler, Yousef Sardahi, Asad Salem

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This paper presents an optimal and robust sliding mode controller (SMC) to regulate the position of the knee joint angle for patients suffering from knee injuries. The controller imitates the role of active orthoses that produce the joint torques required to overcome gravity and loading forces and regain natural human movements. To this end, a mathematical model of the shank, the lower part of the leg, is derived first and then used for the control system design and computer simulations. The design of the controller is carried out in optimal and multi-objective settings. Four objectives are considered: minimization of the control effort and tracking error; and maximization of the control signal smoothness and closed-loop system’s speed of response. Optimal solutions in terms of the Pareto set and its image, the Pareto front, are obtained. The results show that there are trade-offs among the design objectives and many optimal solutions from which the decision-maker can choose to implement. Also, computer simulations conducted at different points from the Pareto set and assuming knee squat movement demonstrate competing relationships among the design goals. In addition, the proposed control algorithm shows robustness in tracking a standard gait signal when accounting for uncertainty in the shank’s parameters.

Keywords: optimal control, multi-objective optimization, sliding mode control, wearable knee exoskeletons

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Authors: David A. Harness

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Natural evolution of ATP cognitive systems is to meet AI peer review standards. ATP process of axiom selection from Mizar to prove a conjecture would be further refined, as in all human and machine learning, by solving the real world problem of the proposed AI peer review challenge: Determine which conjecture forms the higher confidence level constructive proof between Standard Model of Physics SU(n) lattice gauge group operation vs. present non-standard 4D GEM EOS SU(n) lattice gauge group spatially extended operation in which the photon and electron are the first two trace angular momentum invariants of a gravitoelectromagnetic (GEM) energy momentum density tensor wavetrain integration spin-stress pressure-volume equation of state (EOS), initiated via 32 lines of Mathematica code. Resulting gravitoelectromagnetic spectrum ranges from compressive through rarefactive of the central cosmological constant vacuum energy density in units of pascals. Said self-adjoint group operation exclusively operates on the stress energy momentum tensor of the Einstein field equations, introducing quantization directly on the 4D spacetime level, essentially reformulating the Yang-Mills virtual superpositioned particle compounded lattice gauge groups quantization of the vacuum—into a single hyper-complex multi-valued GEM U(1) × SU(1,3) lattice gauge group Planck spacetime mesh quantization of the vacuum. Thus the Mizar corpus already contains all of the axioms required for relevant DeepMath premise selection and unambiguous formal natural language parsing in context deep learning.

Keywords: automated theorem proving, constructive quantum field theory, information theory, neural networks

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Authors: Rong Li, Brian D. Wirth, Bing Liu

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Graphite is the matrix, and structural material in the high temperature gas-cooled reactor exhibits an irradiation response. It is of significant importance to analyze the defect production and evaluate the role of graphite under irradiation. A vast experimental literature exists for graphite on the dimensional change, mechanical properties, and thermal behavior. However, simulations have not been applied to the atomistic perspective. Remarkably few molecular dynamics simulations have been performed to study the irradiation response in graphite. In this paper, irradiation-induced damage cascades in graphite were investigated with molecular dynamics simulation. Statistical results of the graphite defects were obtained by sampling a wide energy range (1–30 KeV) and 10 different runs for every cascade simulation with different random number generator seeds to the velocity scaling thermostat function. The chemical bonding in carbon was described using the adaptive intermolecular reactive empirical bond-order potential (AIREBO) potential coupled with the standard Ziegler–Biersack–Littmack (ZBL) potential to describe close-range pair interactions. This study focused on analyzing the number of defects, the final cascade morphology and the distribution of defect clusters in space, the length-scale cascade properties such as the cascade length and the range of primary knock-on atom (PKA), and graphite mechanical properties’ variation. It can be concluded that the number of surviving Frenkel pairs increased remarkably with the increasing initial PKA energy but did not exhibit a thermal spike at slightly lower energies in this paper. The PKA range and cascade length approximately linearly with energy which indicated that increasing the PKA initial energy will come at expensive computation cost such as 30KeV in this study. The cascade morphology and the distribution of defect clusters in space mainly related to the PKA energy meanwhile the temperature effect was relatively negligible. The simulations are in agreement with known experimental results and the Kinchin-Pease model, which can help to understand the graphite damage cascades and lifetime span under irradiation and provide a direction to the designs of these kinds of structural materials in the future reactors.

Keywords: graphite damage cascade, molecular dynamics, cascade morphology, cascade distribution

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Authors: Ali Kadivar, Kaveh Niayesh

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This work simulates the voltage drop and resistance of the explosion of copper wires of diameters 25, 40, and 100 µm surrounded by 1 bar nitrogen exposed to a 150 A current and before plasma formation. The absorption of electrical energy in an exploding wire is greatly diminished when the plasma is formed. This study shows the importance of considering radiation and heat conductivity in the accuracy of the circuit simulations. The radiation of the dense plasma formed on the wire surface is modeled with the Net Emission Coefficient (NEC) and is mixed with heat conductivity through PLASIMO® software. A time-transient code for analyzing wire explosions driven by a slow current rise rate is developed. It solves a circuit equation coupled with one-dimensional (1D) equations for the copper electrical conductivity as a function of its physical state and Net Emission Coefficient (NEC) radiation. At first, an initial voltage drop over the copper wire, current, and temperature distribution at the time of expansion is derived. The experiments have demonstrated that wires remain rather uniform lengthwise during the explosion and can be simulated utilizing 1D simulations. Data from the first stage are then used as the initial conditions of the second stage, in which a simplified 1D model for high-Mach-number flows is adopted to describe the expansion of the core. The current was carried by the vaporized wire material before it was dispersed in nitrogen by the shock wave. In the third stage, using a three-dimensional model of the test bench, the streamer threshold is estimated. Electrical breakdown voltage is calculated without solving a full-blown plasma model by integrating Townsend growth coefficients (TdGC) along electric field lines. BOLSIG⁺ and LAPLACE databases are used to calculate the TdGC at different mixture ratios of nitrogen/copper vapor. The simulations show both radiation and heat conductivity should be considered for an adequate description of wire resistance, and gaseous discharges start at lower voltages than expected due to ultraviolet radiation and the exploding shocks, which may have ionized the nitrogen.

Keywords: exploding wire, Townsend breakdown mechanism, streamer, metal vapor, shock waves

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Authors: Samuel Reisman

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Background: Comparative rankings are increasingly used to evaluate health care systems. These rankings combine discrete attribute rankings into a composite overall ranking. Health care equity is a component of overall rankings, but excelling in other categories can counterbalance low inequity grades. Highly ranked inequitable health care would commend systems that disregard human rights. We simulated the ranking of a maximally inequitable health care system using a published, influential ranking methodology. Methods: We used The Commonwealth Fund’s ranking of eleven health care systems to simulate the rank of a maximally inequitable system. Eighty performance indicators were simulated, assuming maximal ineptitude in equity benchmarks. Maximal rankings in all non-equity subcategories were assumed. Subsequent stepwise simulations lowered all non-equity rank positions by one. Results: The maximally non-equitable health care system ranked first overall. Three subsequent stepwise simulations, lowering non-equity rankings by one, each resulted in an overall ranking within the top three. Discussion: Our results demonstrate that grossly inequitable health care systems can rank highly in comparative health care system rankings. These findings challenge the validity of ranking methodologies that subsume equity under broader benchmarks. We advocate limiting maximum overall rankings of health care systems to their individual equity rankings. Such limits are logical given the insignificance of health care system improvements to those lacking adequate health care.

Keywords: global health, health equity, healthcare systems, international health

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Authors: Debamitra Chakravorty, Pratap K. Parida

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Cold-adapted proteases enhance wash performance in low-temperature laundry resulting in a reduction in energy consumption and wear of textiles and are also used in the dehairing process in leather industries. Unfortunately, the possible drawbacks of using cold-adapted proteases are their instability at higher temperatures. Therefore, proteases with broad temperature stability are required. Unfortunately, wild-type cold-adapted proteases exhibit instability at higher temperatures and thus have low shelf lives. Therefore, attempts to engineer cold-adapted proteases by protein engineering were made previously by directed evolution and random mutagenesis. The lacuna is the time, capital, and labour involved to obtain these variants are very demanding and challenging. Therefore, rational engineering for cold stability without compromising an enzyme's optimum pH and temperature for activity is the current requirement. In this work, mutations were rationally designed with the aid of high throughput computational methodology of network analysis, evolutionary conservation scores, and molecular dynamics simulations for Savinase from Bacillus lentus with the intention of rendering the mutants cold stable without affecting their temperature and pH optimum for activity. Further, an attempt was made to incorporate a mutation in the most stable mutant rationally obtained by this method to introduce oxidative stability in the mutant. Such enzymes are desired in detergents with bleaching agents. In silico analysis by performing 300 ns molecular dynamics simulations at 5 different temperatures revealed that these three mutants were found to be better in cold stability compared to the wild type Savinase from Bacillus lentus. Conclusively, this work shows that cold adaptation without losing optimum temperature and pH stability and additionally stability from oxidative damage can be rationally designed by in silico enzyme engineering. The key findings of this work were first, the in silico data of H5 (cold stable savinase) used as a control in this work, corroborated with its reported wet lab temperature stability data. Secondly, three cold stable mutants of Savinase from Bacillus lentus were rationally identified. Lastly, a mutation which will stabilize savinase against oxidative damage was additionally identified.

Keywords: cold stability, molecular dynamics simulations, protein engineering, rational design

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Authors: Jie Dong, Binjie Hu, Andrzej W Pacek, Xiaogang Yang, Nicholas J. Miles

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The effect of the shape of the vessel bottom and the length of baffles on the velocity distributions in a turbulent and in a transitional flow has been simulated. The turbulent flow was simulated using standard k-ε model and simulation was verified using LES whereas transitional flow was simulated using only LES. It has been found that both the shape of tank bottom and the baffles’ length has significant effect on the flow pattern and velocity distribution below the impeller. In the dished bottom tank with baffles reaching the edge of the dish, the large rotating volume of liquid was formed below the impeller. Liquid in this rotating region was not fully mixing. A dead zone was formed here. The size and the intensity of circulation within this zone calculated by k-ε model and LES were practically identical what reinforces the accuracy of the numerical simulations. Both types of simulations also show that employing full-length baffles can reduce the size of dead zone formed below the impeller. The LES was also used to simulate the velocity distribution below the impeller in transitional flow and it has been found that secondary circulation loops were formed near the tank bottom in all investigated geometries. However, in this case the length of baffles has smaller effect on the volume of rotating liquid than in the turbulent flow.

Keywords: baffles length, dished bottom, dead zone, flow field

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Authors: C. Castro-Egler, A. Durán-Escalante, A. García-González

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This paper presents a method to generate a finite element model of the human auditory inner ear system. The geometric model has been realized using 2D images from a virtual model of temporal bones. A point cloud has been gotten manually from those images to construct a whole mesh with hexahedral elements. The main difference with the predecessor models is the spiral shape of the cochlea with its three scales completely defined: scala tympani, scala media and scala vestibuli; which are separate by basilar membrane and Reissner membrane. To validate this model, numerical simulations have been realised with two models: an isolated inner ear and a whole model of human auditory system. Ideal conditions of displacement are applied over the oval window in the isolated Inner Ear model. The whole model is made up of the outer auditory channel, the tympani, the ossicular chain, and the inner ear. The boundary condition for the whole model is 1Pa over the auditory channel entrance. The numerical simulations by FEM have been done using a harmonic analysis with a frequency range between 100-10.000 Hz with an interval of 100Hz. The following results have been carried out: basilar membrane displacement; the scala media pressure according to the cochlea length and the transfer function of the middle ear normalized with the pressure in the tympanic membrane. The basilar membrane displacements and the pressure in the scala media make it possible to validate the response in frequency of the basilar membrane.

Keywords: finite elements method, human auditory system model, numerical analysis, 3D modelling cochlea

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Authors: Soyoon Bak, Sunyoung Bu, Philsu Kim

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In this paper, a backward semi-Lagrangian scheme combined with the second-order backward difference formula is designed to calculate the numerical solutions of nonlinear advection-diffusion equations. The primary aims of this paper are to remove any iteration process and to get an efficient algorithm with the convergence order of accuracy 2 in time. In order to achieve these objects, we use the second-order central finite difference and the B-spline approximations of degree 2 and 3 in order to approximate the diffusion term and the spatial discretization, respectively. For the temporal discretization, the second order backward difference formula is applied. To calculate the numerical solution of the starting point of the characteristic curves, we use the error correction methodology developed by the authors recently. The proposed algorithm turns out to be completely iteration-free, which resolves the main weakness of the conventional backward semi-Lagrangian method. Also, the adaptability of the proposed method is indicated by numerical simulations for Burgers’ equations. Throughout these numerical simulations, it is shown that the numerical results are in good agreement with the analytic solution and the present scheme offer better accuracy in comparison with other existing numerical schemes. Semi-Lagrangian method, iteration-free method, nonlinear advection-diffusion equation, second-order backward difference formula

Keywords: Semi-Lagrangian method, iteration free method, nonlinear advection-diffusion equation, second-order backward difference formula

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Authors: D. Kaczorek

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Internal insulation of external walls is often problematic due to increased moisture content in the wall and interstitial or surface condensation risk. In this paper, the hygrothermal performance of prefabricated, concrete, large panel, external wall typical for WK70 system, commonly used in Poland in the 70’s, with inside, additional insulation was investigated. Thermal insulation board made out of hygroscopic, natural materials with moisture buffer capacity and extruded polystyrene (EPS) board was used as interior insulation. Experience with this natural insulation is rare in Poland. The analysis was performed using WUFI software. First of all, the impact of various standard boundary conditions on the behavior of the different wall assemblies was tested. The comparison of results showed that the moisture class according to the EN ISO 13788 leads to too high values of total moisture content in the wall since the boundary condition according to the EN 15026 should be usually applied. Then, hygrothermal 1D-simulations were conducted by WUFI Pro for analysis of internally added insulation, and the weak point like the joint of the wall with the concrete ceiling was verified using 2D simulations. Results showed that, in the Warsaw climate and the indoor conditions adopted in accordance with EN 15026, in the tested wall assemblies, regardless of the type of interior insulation, there would not be any problems with moisture - inside the structure and on the interior surface.

Keywords: concrete large panel wall, hygrothermal simulation, internal insulation, moisture related issues

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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: Abhishek Agarwal, Manoj Sarda, Juhi Kaushik, Vatsal Sanjay, Arup Kumar Das

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Propagation of fire through a non-air conditioned railway compartment is studied by virtue of numerical simulations. Simultaneous computational fire dynamics equations, such as Navier-Stokes, lumped species continuity, overall mass and energy conservation, and heat transfer are solved using finite volume based (for radiation) and finite difference based (for all other equations) solver, Fire Dynamics Simulator (FDS). A single coupe with an eight berth occupancy is used to establish the numerical model, followed by the selection of a three coupe system as the fundamental unit of the locomotive compartment. Heat Release Rate Per Unit Area (HRRPUA) of the initial fire is varied to consider a wide range of compartmental fires. Parameters, such as air inlet velocity relative to the locomotive at the windows, the level of interaction with the ambiance and closure of middle berth are studied through a wide range of numerical simulations. Almost all the loss of lives and properties due to fire breakout can be attributed to the direct or indirect exposure to flames or to the inhalation of toxic gases and resultant suffocation due to smoke and soot. Therefore, the temporal stature of fire and smoke are reported for each of the considered cases which can be used in the present or extended form to develop guidelines to be followed in case of a fire breakout.

Keywords: fire dynamics, flame propagation, locomotive fire, soot flow pattern, non-air-conditioned coaches

Procedia PDF Downloads 293