Search results for: molecular dynamic simulations

Authors: C. Labate, M. P. De Santo, G. Lombardo, R. Barberi, M. Lombardo, N. M. Ziebarth

Abstract:

In the past decades, the importance of corneal biomechanics in the normal and pathological functions of the eye has gained its credibility. In fact, the mechanical properties of biological tissues are essential to their physiological function. We are convinced that an improved understanding of the nanomechanics of corneal tissue is important to understand the basic molecular interactions between collagen fibrils. Ultimately, this information will help in the development of new techniques to cure ocular diseases and in the development of biomimetic materials. Therefore, nanotechnology techniques are powerful tools and, in particular, Atomic Force Microscopy has demonstrated its ability to reliably characterize the biomechanics of biological tissues either at the micro- or nano-level. In the last years, we have investigated the mechanical anisotropy of the human corneal stroma at both the tissue and molecular levels. In particular, we have focused on corneal cross-linking, an established procedure aimed at slowing down or halting the progression of the disease known as keratoconus. We have obtained the first evidence that riboflavin/UV-A corneal cross-linking induces both an increase of the elastic response and a decrease of the viscous response of the most anterior stroma at the scale of stromal molecular interactions.

Keywords: atomic force spectroscopy, corneal stroma, cross-linking, viscoelasticity

Procedia PDF Downloads 308

Authors: Radwa El Shorbagy, Alaa El Din Balbaa, Khaled Ayad, Waleed Reda

Abstract:

Introduction: Ankle sprain is a common lower limb injury that is complicated by high recurrence rate. The cause of recurrence is not clear; however, changes in motor control have been postulated. Objective: to determine the contribution of proximal hip strategy to dynamic postural control in patients with recurrent ankle sprain. Methods: Fifteen subjects with recurrent ankle sprain (group A) and fifteen healthy control subjects (group B) participated in this study. Abductor-adductors as well as flexor-extensor hip musculatures control was abolished by fatigue using the Biodex Isokinetic System. Dynamic postural control was measured before and after fatigue by the Biodex Balance System Results: Repeated measures MANOVA was used to compare between and within group differences, In group A fatiguing of hip muscles (flexors-extensors and abductors-adductors) increased overall stability index (OASI), anteroposterior stability index (APSI) and mediolateral stability index (MLSI) significantly (p= 0.00) whereas; in group B fatiguing of hip flexors-extensors increased significantly OASI and APSI only (p= 0.017, 0.010; respectively) while fatiguing of hip abductors-adductors has no significant effect on these variables. Moreover, patients with ankle sprain had significantly lower dynamic balance after hip muscles fatigue compared to the control group. Specifically, after hip flexor-extensor fatigue, the OASI, APSI and MLSI were increased significantly than those of the control values (p= 0.002, 0.011, and 0.003, respectively) whereas fatiguing of hip abductors-adductors increased significantly in OASI and APSI only (p=0.012, 0.026, respectively). Conclusion: To maintain dynamic balance, patients with recurrent ankle sprain seem to relay more on the hip strategy. This means that those patients depend on a top to down instead of down to top strategy clinical relevance: patients with recurrent ankle sprain less efficient in maintaining the dynamic postural control due to the change in motor strategies. Indicating that health care providers and rehabilitation specialists should treat CAI as a global/central and not just as a simple local or peripheral injury.

Keywords: ankle sprain, fatigue hip muscles, dynamic balance

Procedia PDF Downloads 295

Authors: Shinji Ukita, Naohiro Nakamura, Yuji Miyazu

Abstract:

In considering the dynamic characteristics of structure, natural frequency and damping ratio are useful indicator. When performing dynamic design, it's necessary to select an appropriate initial damping model and hysteretic model. In the linear region, the setting of initial damping model influences the response, and in the nonlinear region, the combination of initial damping model and hysteretic model influences the response. However, the dynamic characteristics of structure in the nonlinear region remain unclear. In this paper, we studied the effect of setting of initial damping model and hysteretic model on the dynamic characteristics of structure. On initial damping model setting, Initial stiffness proportional, Tangent stiffness proportional, and Rayleigh-type were used. On hysteretic model setting, TAKEDA model and Normal-trilinear model were used. As a study method, dynamic analysis was performed using a lumped mass model of base-fixed. During analysis, the maximum acceleration of input earthquake motion was gradually increased from 1 to 600 gal. The dynamic characteristics were calculated using the ARX model. Then, the characteristics of 1st and 2nd natural frequency and 1st damping ratio were evaluated. Input earthquake motion was simulated wave that the Building Center of Japan has published. On the building model, an RC building with 30×30m planes on each floor was assumed. The story height was 3m and the maximum height was 18m. Unit weight for each floor was 1.0t/m2. The building natural period was set to 0.36sec, and the initial stiffness of each floor was calculated by assuming the 1st mode to be an inverted triangle. First, we investigated the difference of the dynamic characteristics depending on the difference of initial damping model setting. With the increase in the maximum acceleration of the input earthquake motions, the 1st and 2nd natural frequency decreased, and the 1st damping ratio increased. Then, in the natural frequency, the difference due to initial damping model setting was small, but in the damping ratio, a significant difference was observed (Initial stiffness proportional≒Rayleigh type>Tangent stiffness proportional). The acceleration and the displacement of the earthquake response were largest in the tangent stiffness proportional. In the range where the acceleration response increased, the damping ratio was constant. In the range where the acceleration response was constant, the damping ratio increased. Next, we investigated the difference of the dynamic characteristics depending on the difference of hysteretic model setting. With the increase in the maximum acceleration of the input earthquake motions, the natural frequency decreased in TAKEDA model, but in Normal-trilinear model, the natural frequency didn’t change. The damping ratio in TAKEDA model was higher than that in Normal-trilinear model, although, both in TAKEDA model and Normal-trilinear model, the damping ratio increased. In conclusion, in initial damping model setting, the tangent stiffness proportional was evaluated the most. In the hysteretic model setting, TAKEDA model was more appreciated than the Normal-trilinear model in the nonlinear region. Our results would provide useful indicator on dynamic design.

Keywords: initial damping model, damping ratio, dynamic analysis, hysteretic model, natural frequency

Procedia PDF Downloads 173

Authors: Xuan Tran

Abstract:

The purpose of this paper is to present a comprehensive dynamic model for pricing strategies in the hotel competition to find a win-win situation for the competitive set. By utilizing the Cobb-Douglas utility model, the study establishes room rates by analyzing the price elasticity of demand across a competitive set of four hotels, with a focus on occupancy rates. To further enhance the analysis, game theory is applied to identify the best response for each competitive party, which illustrates the optimal pricing strategy for each hotel in the competitive landscape. This approach offers valuable insights into how hotels can strategically adjust their room rates in response to market conditions and competitor actions. The primary contributions of this research include as follows: (1) advantages for both individual hotels and the broader competitive hotel market, (2) benefits for hotel management overseeing multiple brands, and (3) positive impacts on the local community.

Keywords: dynamic model, game theory, best response, Cobb-Douglas

Procedia PDF Downloads 11

Authors: Houmame Benbouali

Abstract:

Some architectural conditions required some shapes often lead to an irregular distribution of masses, rigidities and resistances. The main object of the present study consists in estimating the influence of the irregularity both in plan and in elevation which presenting some structures on the dynamic characteristics and his influence on the behavior of this structures. To do this, it is necessary to apply both dynamic methods proposed by the RPA99 (spectral modal method and method of analysis by accelerogram) on certain similar prototypes and to analyze the parameters measuring the answer of these structures and to proceed to a comparison of the results.

Keywords: irregularity, seismic, response, structure, ductility

Procedia PDF Downloads 367

Authors: Giselle Maggie-Fer Castañeda Lozano

Abstract:

The main objective of this research was to explore the role of neural network architectures in simulating behavioral phenomena as a potential explanation for selective associations, specifically related to biological constraints on learning. Biological constraints on learning refer to the limitations observed in conditioning procedures, where learning is expected to occur. The study involved simulations of five different experiments exploring various phenomena and sources of biological constraints in learning. These simulations included the interaction between response and reinforcer, stimulus and reinforcer, specificity of stimulus-reinforcer associations, species differences, neuroanatomical constraints, and learning in uncontrolled conditions. The overall results demonstrated that by manipulating neural network architectures, conditions can be created to model and explain diverse biological constraints frequently reported in comparative psychology literature as learning typicities. Additionally, the simulations offer predictive content worthy of experimental testing in the pursuit of new discoveries regarding the specificity of learning. The implications and limitations of these findings are discussed. Finally, it is suggested that this research could inaugurate a line of inquiry involving the use of neural networks to study biological factors in behavior, fostering the development of more ethical and precise research practices.

Keywords: comparative psychology, connectionism, conditioning, experimental analysis of behavior, neural networks

Procedia PDF Downloads 61

Authors: Ik–Tae Im, H. M. Abdelmotalib, M. A. Youssef, S. B. Young

Abstract:

In this study the flow characteristics and bed-to-wall heat transfer in a gas-solid conical fluidized bed combustor were investigated using both experimental and numerical methods. The computational fluid dynamic (CFD) simulations were carried out using a commercial software, Fluent V6.3. A two-fluid Eulerian-Eulerian model was applied in order to simulate the gas–solid flow and heat transfer in a conical sand-air bed with 30o con angle and 22 cm static bed height. Effect of different fluidizing number varying in the range of 1.5 - 2.3, drag models namely (Syamlal-O’Brien and Gidaspow), and friction viscosity on flow and bed-to-wall heat transfer were analyzed. Both bed pressure drop and heat transfer coefficient increased with increasing inlet gas velocity. The Gidaspow drag model showed a better agreement with experimental results than other drag model. The friction viscosity had no clear effect on both hydrodynamics and heat transfer.

Keywords: computational fluid dynamics, heat transfer coefficient, hydrodynamics, renewable energy

Procedia PDF Downloads 404

Authors: Naik Muhammad, Zahid Ullah, Dong-Ho Choi

Abstract:

Submerged floating tunnel (SFT) is a new solution for the transportation infrastructure through sea straits, fjords, and inland waters, and can be a good alternative to long span suspension bridges. SFT is a massive cylindrical structure that floats at a certain depth below the water surface and subjected to extreme environmental conditions. The identification of dominant structural response of SFT becomes more important due to intended environmental conditions for the design of SFT. The time domain dynamic problem of SFT moored by vertical and inclined mooring cables/anchors is formulated. The dynamic time history analysis of SFT subjected to hydrodynamic and seismic excitations is performed. The SFT is modeled by finite element 3D beam, and the mooring cables are modeled by truss elements. Based on the dynamic time history analysis the displacements and internal forces of SFT were calculated. The response of SFT is presented for hydrodynamic and seismic excitations. The transverse internal forces of SFT were the maximum compared to vertical direction, for both hydrodynamic and seismic cases; this indicates that the cable system provides very small stiffness in transverse direction as compared to vertical direction of SFT.

Keywords: submerged floating tunnel, hydrodynamic analysis, time history analysis, seismic response

Procedia PDF Downloads 324

Authors: Naseem Uddin

Abstract:

Impinging jets are used in variety of engineering and industrial applications. This paper is based on numerical simulations of heat transfer by turbulent impinging jet with velocity field excitations using different Reynolds Averaged Navier-Stokes Equations models. Also Detached Eddy Simulations are conducted to investigate the differences in the prediction capabilities of these two simulation approaches. In this paper the excited jet is simulated in non-commercial CFD code OpenFOAM with the goal to understand the influence of dynamics of impinging jet on heat transfer. The jet’s frequencies are altered keeping in view the preferred mode of the jet. The Reynolds number based on mean velocity and diameter is 23,000 and jet’s outlet-to-target wall distance is 2. It is found that heat transfer at the target wall can be influenced by judicious selection of amplitude and frequencies.

Keywords: excitation, impinging jet, natural frequency, turbulence models

Procedia PDF Downloads 268

Authors: K. R. Guna, Aldin Justin Sundararaj, B. C. Pillai, A. N. Subash

Abstract:

A systematic study has been made for ignition delay times measurement behind a reflected shock wave for the low molecular weight hydrocarbon fuel in argon simulated gas mixtures. The low molecular hydrocarbon fuel–oxygen was diluted with argon for desired concentration is taken for the study. The suitability of the shock tube for measuring the ignition delay time is demonstrated by measuring the ignition delay for the liquefied petroleum gas for equivalence ratios (ф=0.5 & 1) in the temperature range 1150-1650 K. The pressure range was fixed from 5-15 bar. The ignition delay was measured by recording the ignition-induced pressure jump and emission from CH radical simultaneously. From conducting experiments, it was found that the ignition delay time for liquefied petroleum gas reduces with increase in temperature. The shock tube was calibrated for ethane-oxygen gas mixture and the results obtained from this study is compared with the earlier reported values and found to be comparably well suited for the measurement of ignition delay times. The above work was carried out using the shock tube facility at propulsion and high enthalpy laboratory, Karunya University.

Keywords: ignition delay, LPG, reflected shock, shock wave

Procedia PDF Downloads 249

Authors: Lizhi Ma, Chengcheng Hu, Fuxian Wong

Abstract:

Partial reduce (P-Reduce) has set a state-of-the-art performance on distributed machine learning in the heterogeneous environment over the All-Reduce architecture. The dynamic P-Reduce based on the exponential moving average (EMA) approach predicts all the intermediate model parameters, which raises unreliability. It is noticed that the approximation trick leads the wrong way to obtaining model parameters in all the nodes. In this paper, SAP-Reduce is proposed, which is a variant of the All-Reduce distributed training model with staleness-aware dynamic P-Reduce. SAP-Reduce directly utilizes the EMA-like algorithm to generate the normalized weights. To demonstrate the effectiveness of the algorithm, the experiments are set based on a number of deep learning models, comparing the single-step training acceleration ratio and convergence time. It is found that SAP-Reduce simplifying dynamic P-Reduce outperforms the intermediate approximation one. The empirical results show SAP-Reduce is 1.3× −2.1× faster than existing baselines.

Keywords: collective communication, decentralized distributed training, machine learning, P-Reduce

Procedia PDF Downloads 22

Authors: Tanapon Keatsamarn, Chuchart Pintavirooj

Abstract:

Foot pressure measurement provides necessary information for diagnosis diseases, foot insole design, disorder prevention and other application. In this paper, dynamic foot pressure measurement is presented for pressure measuring with high resolution and accuracy. The dynamic foot pressure measurement system consists of hardware and software system. The hardware system uses a transparent acrylic plate and uses steel as the base. The glossy white paper is placed on the top of the transparent acrylic plate and covering with a black acrylic on the system to block external light. Lighting from LED strip entering around the transparent acrylic plate. The optical sensors, the digital cameras, are underneath the acrylic plate facing upwards. They have connected with software system to process and record foot pressure video in avi file. Visual Studio 2017 is used for software system using OpenCV library.

Keywords: foot, foot pressure, image processing, optical sensors

Procedia PDF Downloads 241

Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

Abstract:

Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

Procedia PDF Downloads 86

Authors: M. Najafi, F. Rahimi Dehgolan

Abstract:

In this paper, the dynamic modeling of a single-link flexible beam with a tip mass is given by using Hamilton's principle. The link has been rotational and translational motion and it was assumed that the beam is moving with a harmonic velocity about a constant mean velocity. Non-linearity has been introduced by including the non-linear strain to the analysis. Dynamic model is obtained by Euler-Bernoulli beam assumption and modal expansion method. Also, the effects of rotary inertia, axial force, and associated boundary conditions of the dynamic model were analyzed. Since the complex boundary value problem cannot be solved analytically, the multiple scale method is utilized to obtain an approximate solution. Finally, the effects of several conditions on the differences among the behavior of the non-linear term, mean velocity on natural frequencies and the system stability are discussed.

Keywords: non-linear vibration, stability, axially moving beam, bifurcation, multiple scales method

Procedia PDF Downloads 361

Authors: Imran Muhammad

Abstract:

The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes.

Keywords: schiff bases, tuberculosis, DNA gyrase, DprE1, docking

Procedia PDF Downloads 68

Authors: Samy Madbouly

Abstract:

The relaxation behavior of biorenewable castor oil-based polyurethane-lignin thin films synthesized in homogenous waterborne dispersions was investigated as a function of concentration at different temperatures and frequencies using broadband dielectric relaxation spectroscopy (BDRS). The molecular dynamics of the glass relaxation process and the local relaxation process of the PU-LS thin films were studied over a wide range of temperatures (-70 to 30 ℃) and frequencies (5 × 10−2 to 0.5 × 107 Hz) for different lignin concentration. Four relaxation processes have been observed namely; ?-, β-, γ-relaxations and ionic conductivity for pure castor oil-based PU and castor oil-lignin-based PU thin films at different temperatures and frequencies ranges. The Vogel-Fulcher-Tammann equation was found to be well described the temperature dependence of the characteristic relaxation times of the ?-relaxation process. However, on the other hand, the molecular dynamics of both β- and γ-relaxation processes were given by the Arrhenius equation. The incorporation of lignin into the castor oil-based PU significantly increased the glass transition temperature and primitivity of the thin films. In addition, the broadness, intensity, and molecular dynamics of the only observed ?-relaxation process were found to be strongly dependent on lignin concentration.

Keywords: castor oil, lignin, polyurethane, dielectric, dispersions

Procedia PDF Downloads 198

Authors: Mohamed Saïd Kahaleras, François Lanzetta, Mohamed Khan, Guillaume Layes, Philippe Nika

Abstract:

This paper presents an experimental work to characterize the dynamic operation of a metal regenerator crossed by dry compressible air alternating flow. Unsteady dynamic measurements concern the pressure, velocity and temperature of the gas at the ends and inside the channels of the regenerator. The regenerators are tested under isothermal conditions and thermal axial temperature gradient.

Keywords: friction factor, oscillating flow, regenerator, stirling machine

Procedia PDF Downloads 499

Authors: Mera-Martínez Daniela

Abstract:

Dendropsophus minutus, is a species distributed in South America including the slopes of the Andes, the Amazon basin, forests of southeastern Brazil and in Guyana where tropical forests are characteristic. The relationship of amphibians found in this locality is evidenced by molecular markers, with the objective of analyzing if the geographic distance is influencing the structure of the populations of D. minutus in Guyana; we analyzed 65 sequences from the 3 localities of Guyana where haplotype networks, Mantel Test and phylogeny were realized to know the influence. It was evidenced that there is a haplotypic difference in the locality of Guyana compared to Suriname and French Guyana, but this does not have a correlation with the geographic distance, but this one can be influenced by the conditions of the places.

Keywords: phylogeography, Dendropsophus, geographic distance, molecular markers

Procedia PDF Downloads 207

Authors: Aydin Teymourifar, Gurkan Ozturk

Abstract:

In this paper, a hybrid distributed algorithm has been suggested for multi-objective dynamic flexible job shop scheduling problem. The proposed algorithm is high level, in which several algorithms search the space on different machines simultaneously also it is a hybrid algorithm that takes advantages of the artificial intelligence, evolutionary and optimization methods. Distribution is done at different levels and new approaches are used for design of the algorithm. Apache spark and Hadoop frameworks have been used for the distribution of the algorithm. The Pareto optimality approach is used for solving the multi-objective benchmarks. The suggested algorithm that is able to solve large-size problems in short times has been compared with the successful algorithms of the literature. The results prove high speed and efficiency of the algorithm.

Keywords: distributed algorithms, apache-spark, Hadoop, flexible dynamic job shop scheduling, multi-objective optimization

Procedia PDF Downloads 347

Authors: Baoshan Huang, Fanbiao Bao, Bing Li, Lianghua Zeng, Yi Zheng

Abstract:

Parameter control strategy based on statistical characteristics can analyze the choice of the transmission ratio of an automobile transmission. According to the difference of the transmission gear, the number and spacing of the gear can be determined. Transmission ratio distribution of transmission needs to satisfy certain distribution law. According to the statistic characteristics of driving parameters, the shift control strategy of the vehicle is analyzed. CVT shift schedule adjustment algorithm based on statistical characteristic parameters can be seen from the above analysis, if according to the certain algorithm to adjust the size of, can adjust the target point are in the best efficiency curve and dynamic curve between the location, to alter the vehicle characteristics. Based on the dynamic characteristics and the practical application of the vehicle, this paper presents the setting scheme of the transmission ratio.

Keywords: vehicle dynamics, transmission ratio, transmission parameters, statistical characteristics

Procedia PDF Downloads 394

Authors: Murat Avci, Fatih Kosar, Ismail Yilmaz

Abstract:

In this study, structure-flow interaction for water brake mechanism is studied with Abaqus CEL approach. The water brake mechanism is used for dynamic systems such as sled system on rail. For the achievement of these system tests, structure-flow interaction should be investigated in detail. This study is about a sled test of an aircraft subsystem which rises to supersonic speeds thanks to rocket engines. To decrease or to stop the thrusting rocket sleds, water brake mechanisms are used. Water brake mechanism provides the deceleration of the structures that have supersonic speeds. Therefore, structure-flow interaction may cause damage to the water brake mechanism. To verify all design revisions with system tests are so costly so that some decisions are taken in accordance with numerical methods. In this study, structure-flow interaction that belongs to water brake mechanism is solved with Abaqus CEL approach. Fluid and deformation on the structure behaviors are modeled at the same time thanks to CEL approach. Provided analysis results are corrected with the dynamic tests. Deformation zones seen in numerical analysis are also observed in dynamic tests. Finally, Johnson-Cook material model parameters used for this analysis are proven, and it is understood that these parameters can be used for dynamic analysis like water brake mechanism.

Keywords: aircraft, rocket, structure-flow, supersonic

Procedia PDF Downloads 148

Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

Abstract:

Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

Procedia PDF Downloads 410

Authors: Mohammad Kargar Shouraki, Naji Yazdi, Mohsen Emami

Abstract:

The environmental and social challenges have caused the organizations to put further attention and emphasis on sustainable growth and developing strategies for sustainability. Since human is both the target of development and the agent of development at the same time, one of the most important factors in the development of the sustainability strategy in organizations is the human factor. In addition, organizations have been facing the new challenge of digital transformation which impacts the human factor, meanwhile, undeniably, the human factor contributes to such transformation. Therefore, organizations are facing the challenge of digital human resource management (HRM). Thus, the present study aims to investigate how an HRM model should be so that it not only can help the consideration and of the business sustainability requirements but also can make the highest and the most appropriate positive, not destructive, utilization of the digital transformations. Furthermore, the success of the HRM regarding the two sustainability and digital transformation challenges requires dynamic human competencies, which are addressed as digital/sustainable human dynamic capabilities in this paper. The present study is conducted using a hybrid methodology consisting of the qualitative methods of meta-synthesis and content analysis and the quantitative method of interpretive-structural model (ISM). Finally, a rotatory model, including 3 approaches, 3 perspectives, and 9 dimensions, is presented.

Keywords: sustainable human resource management, digital human resource management, digital/sustainable human dynamic capabilities, talent management

Procedia PDF Downloads 112

Authors: Hyung T. Kwak, Jun Gao, Yao An, Alfred Kleinhammes, Yue Wu

Abstract:

Surface wettability is a crucial factor in oil recovery. In oil industry, the rock wettability involves the interplay between water, oil, and solid surface. Therefore, studying the interplay between adsorptions of water and hydrocarbon molecules on solid surface would be very informative for understanding rock wettability. Here we use the in-situ Nuclear Magnetic Resonance (NMR) gas isotherm technique to study competitive adsorptions of water and isopropanol, an intermediate step from hydrocarbons. This in-situ NMR technique obtains information on thermodynamic properties such as the isotherm, molecular dynamics via spin relaxation measurements, and adsorption kinetics such as how fast the system can reach thermal equilibrium after changes of vapor pressures. Using surfaces of silica glass beads, which can be modified from hydrophilic to hydrophobic, we obtained information on the influence of surface hydrophilicity on the state of surface water via obtained thermodynamic and dynamic properties.

Keywords: Wettability, NMR, Gas Isotherm, Hydrophilicity, adsorption

Procedia PDF Downloads 173

Authors: K. Ali, M. F. Qamar, M. A. Zaman, M. Younus, I. Khan, S. Ehtisham-ul-Haque, R. Tamkeen, M. I. Rashid, Q. Ali

Abstract:

This study centers on molecular identification of Haemonchus contortus and isolation of Benz-imidazoles (BZ) resistant strains. Different abattoirs’ of two geographic regions of Punjab (Pakistan) were frequently visited for the collection of worms. Out of 1500 (n=1500) samples that were morphologically confirmed as H. contortus, 30 worms were subjected to molecular procedures for isolation of resistant strains. Resistant worms (n=8) were further subjected to DNA gene sequencing. Bio edit sequence alignment editor software was used to detect the possible mutation, deletion, replacement of nucleotides. Genetic diversity was noticed and genetic variation existing in β-tubulin isotype 1 of the H. contortus population of small ruminants of different regions considered in this study. H. contortus showed three different type of genetic sequences. 75%, 37.5%, 25% and 12.5% of the studied samples showed 100% query cover and identity with isolates and clones of China, UK, Australia and other countries, respectively. Interestingly the neighbor countries such as India and Iran haven’t many similarities with the Pakistani isolates. Thus, it suggests that population density of same genetic makeup H. contortus is scattered worldwide rather than clustering in a single region.

Keywords: Haemonchus contortus, Benzimidazole resistant, β-tubulin-1 gene, abattoirs

Procedia PDF Downloads 171

Authors: Wael Al-Kouz

Abstract:

Numerical simulations to study heat transfer and flow characteristics of mixed convection for rarefied gas in a square enclosure are utilized. Effect of the geometry in terms of the location of the inlet and exit openings are investigated. Moreover, effect of Knudsen number on the flow and heat transfer characteristics is illustrated and discussed. Results of the simulations show that there is a configuration that yields better heat transfer. This configuration is found to be the geometry in which the inlet opening is in the top left corner and the exit opening is at the bottom right corner. In addition, it is found that by increasing Knudsen number, Nusselt number will decrease.

Keywords: Knudsen number, mixed convection, rarefied gas, square enclosure

Procedia PDF Downloads 348

Authors: Ivana Čavlina Tomašević, Višnjica Vučetić, Maja Telišman Prtenjak, Barbara Malečić

Abstract:

The Split wildfire on the mid-Adriatic Coast in July 2017 is one of the most severe wildfires in Croatian history, given the size and unexpected fire behavior, and it is used in this research as a case study to run the Weather Research and Forecasting Spread Fire (WRF SFIRE) model. This coupled fire-atmosphere model was successfully run for the first time ever for one Croatian wildfire case. Verification of coupled simulations was possible by using the detailed reconstruction of the Split wildfire. Specifically, precise information on ignition time and location, together with mapped fire progressions and spotting within the first 30 hours of the wildfire, was used for both – to initialize simulations and to evaluate the model’s ability to simulate fire’s propagation and final fire scar. The preliminary simulations were obtained using high-resolution vegetation and topography data for the fire area, additionally interpolated to fire grid spacing at 33.3 m. The results demonstrated that the WRF SFIRE model has the ability to work with real data from Croatia and produce adequate results for forecasting fire spread. As the model in its setup has the ability to include and exclude the energy fluxes between the fire and the atmosphere, this was used to investigate possible fire-atmosphere interactions during the Split wildfire. Finally, successfully coupled simulations provided the first numerical evidence that a wildfire from the Adriatic coast region can modify the dynamical structure of the surrounding atmosphere, which agrees with observations from fire grounds. This study has demonstrated that the WRF SFIRE model has the potential for operational application in Croatia with more accurate fire predictions in the future, which could be accomplished by inserting the higher-resolution input data into the model without interpolation. Possible uses for fire management in Croatia include prediction of fire spread and intensity that may vary under changing weather conditions, available fuels and topography, planning effective and safe deployment of ground and aerial firefighting forces, preventing wildland-urban interface fires, effective planning of evacuation routes etc. In addition, the WRF SFIRE model results from this research demonstrated that the model is important for fire weather research and education purposes in order to better understand this hazardous phenomenon that occurs in Croatia.

Keywords: meteorology, agrometeorology, fire weather, wildfires, couple fire-atmosphere model

Procedia PDF Downloads 83

Authors: Michael Zenker, Henrik Prinzhorn, Christian Böning, Tom Strating

Abstract:

Large-scale products are often assembled according to the job-site principle, meaning that during the assembly the product is located at a fixed position, while the area requirements are constantly changing. On one hand, the product itself is growing with each assembly step, whereas varying areas for storage, machines or working areas are temporarily required. This is an important factor when arranging products to be assembled within the factory. Currently, it is common to reserve a fixed area for each product to avoid overlaps or collisions with the other assemblies. Intending to be large enough to include the product and all adjacent areas, this reserved area corresponds to the superposition of the maximum extents of all required areas of the product. In this procedure, the reserved area is usually poorly utilized over the course of the entire assembly process; instead a large part of it remains unused. If the available area is a limited resource, a systematic arrangement of the products, which complies with the dynamic area requirements, will lead to an increased area utilization and productivity. This paper presents the results of a study on the arrangement of assembly objects assuming dynamic, competing area requirements. First, the problem situation is extensively explained, and existing research on associated topics is described and evaluated on the possibility of an adaptation. Then, a newly developed mathematical optimization model is introduced. This model allows an optimal arrangement of dynamic areas, considering logical and practical constraints. Finally, in order to quantify the potential of the developed method, some test series results are presented, showing the possible increase in area utilization.

Keywords: dynamic area requirements, facility layout problem, optimization model, product assembly

Procedia PDF Downloads 224

Authors: Seyedeh Pardis Hosseini

Abstract:

With increased levels of clean and affordable water scarcity crises in many countries, wastewater treatment has been chosen as a viable method to produce freshwater for various consumptions. Even though reverse osmosis dominates the wastewater treatment market, forward osmosis (FO) processes have significant advantages, such as potentially using a renewable and low-grade energy source and improving water quality. FO is an osmotically driven membrane process that uses a high concentrated draw solution and a relatively low concentrated feed solution across a semi-permeable membrane. Among many novel FO membranes that have been introduced over the past decades, polybenzimidazole (PBI) membranes, a class of aromatic heterocyclic-based polymers, have shown high thermal and chemical stability because of their unique chemical structure. However, the studies reviewed indicate that the hydrophilicity of PBI membranes is comparatively low. Hence, there is an urgent need to develop novel FO membranes with modified PBI polymers to promote hydrophilicity. A few studies have been undertaken to improve the PBI hydrophilicity by fabricating mixed matrix polymeric membranes and surface modification. Thereby, in this study, two different sulfonated polybenzimidazole (SPBI) polymers with the same backbone but different functional groups, namely arylsulfonate PBI (PBI-AS) and propylsulfonate PBI (PBI-PS), are introduced as FO membranes and studied via the molecular dynamics (MD) simulation method. The FO simulation box consists of three distinct regions: a saltwater region, a membrane region, and a pure-water region. The pure-water region is situated at the upper part of the simulation box, while the saltwater region, which contains an aqueous salt solution of Na+ and Cl− ions along with water molecules, occupies the lower part of the simulation box. Specifically, the saltwater region includes 710 water molecules and 24 Na+ and 24 Cl− ions, resulting in a combined concentration of 10 weight percent (wt%). The pure-water region comprises 788 water molecules. Both the saltwater and pure-water regions have a density of 1.0 g/cm³. The membrane region, positioned between the saltwater and pure-water regions, is constructed from three types of polymers: PBI, PBI-AS, and PBI-PS, each consisting of three polymer chains with 30 monomers per chain. The structural and thermophysical properties of the polymers, water molecules, and Na+ and Cl− ions were analyzed using the COMPASS forcefield. All simulations were conducted using the BIOVIA Materials Studio 2020 software. By monitoring the variation in the number of water molecules over the simulation time within the saltwater region, the water permeability of the polymer membranes was calculated and subsequently compared. The results indicated that SPBI polymers exhibited higher water permeability compared to PBI polymers. This enhanced permeability can be attributed to the structural and compositional differences between SPBI and PBI polymers, which likely facilitate more efficient water transport through the membrane. Consequently, the adoption of SPBI polymers in the FO process is anticipated to result in significantly improved performance. This improvement could lead to higher water flux rates, better salt rejection, and overall more efficient use of resources in desalination and water purification applications.

Keywords: forward osmosis, molecular dynamics simulation, sulfonated polybenzimidazole, water permeability

Procedia PDF Downloads 18

Authors: Joelle Al Fakhoury, Emilio Sassine, Yassine Cherif, Joseph Dgheim, Emmanuel Antczak

Abstract:

Hollow block masonry is the most used building technology in the Lebanese context. These blocks are manufactured in an artisanal way and have unknown thermal properties; their overall thermos-physical performance is thus unknown and also poorly investigated scientifically in both single wall and also double wall configurations. In this work, experimental measurements and numerical simulations are performed for a better understanding of the heat transfer in masonry walls. This study was realized using an experimental setup consisting of a masonry hollow block wall (0.1m x 1m x 1m) and two heat boxes, such that each covers one side of the wall. The first is a reference box having a constant interior temperature, and the other is a control box having an adjustable interior temperature. At first, the numerical model is validated using an experimental setup; then 3D numerical analyzes are held in order to investigate the effect of the air gap, the mortar joints, and the plastering on the thermal performance of masonry walls for a better understanding of the heat transfer process and the recommendation of suitable thermal improvements.

Keywords: masonry wall, hollow blocks, heat transfer, wall instrumentation, thermal improvement

Procedia PDF Downloads 227