Search results for: bond graph (BG)

Authors: Yew Mun Yip, Dawei Zhang

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Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: Martin Juckel

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Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably.

Keywords: activation of dihydrogen gas, narrow HOMO-LUMO gap, first germanium(II)-zinc bond, inorganic Grignard reagent

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Authors: Ashwag Abdul-Hakeem Al-Thubaiti

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This study aims at analysing women's hesitant attitudes towards marriage in Margaret Drabble's novels, A Summer-Bird-Cage (1964) and The Millstone (1965), to prove that these ambivalent feelings are due to their search for autonomy. The heroines' radical outlook on independence is only meant to hide their conflict regarding sex-experience and fear of intimacy, a fear that has been enhanced by their rejection of the expression of faith that considers marriage a sacred bond and instead focus on their own identity and dissolve any bond that may affect their independence. To achieve their autonomy, they have to depend on themselves financially and focus on their aspirational goals. This sharp division between the two worlds, the family life and the personal success attributes negatively to their lives and leads to a self-identity crisis. Drabble tends to solve this struggle by awakening their maternal instinct. Once they respect their physical needs and appreciate their role as it is assigned to them by nature and society, they reach a balanced identity.

Keywords: autonomy, marriage, maternity, women

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Authors: A. M. Pashayev, A. S. Samedov, T. B. Usubaliyev, N. Sh. Yusifov

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Different types of coating technologies are widely used for gas turbine blades. Thermal barrier coatings, consisting of ceramic top coat, thermally grown oxide and a metallic bond coat are used in applications for thermal protection of hot section components in gas turbine engines. Operational characteristics and longevity of high-temperature turbine blades substantially depend on a right choice of composition of the protective thermal barrier coatings. At a choice of composition of a coating and content of the basic elements it is necessary to consider following factors, as minimum distinctions of coefficients of thermal expansions of elements, level of working temperatures and composition of the oxidizing environment, defining the conditions for the formation of protective layers, intensity of diffusive processes and degradation speed of protective properties of elements, extent of influence on the fatigue durability of details during operation, using of elements with high characteristics of thermal stability and satisfactory resilience of gas corrosion, density, hardness, thermal conduction and other physical characteristics. Forecasting and a choice of a thermal barrier coating composition, all above factors at the same time cannot be considered, as some of these characteristics are defined by experimental studies. The implemented studies and investigations show that one of the main failures of coatings used on gas turbine blades is related to not fully taking the physical-chemical features of elements into consideration during the determination of the composition of alloys. It leads to the formation of more difficult spatial structure, composition which also changes chaotically in some interval of concentration that doesn't promote thermal and structural firmness of a coating. For the purpose of increasing the thermal and structural resistant of gas turbine blade coatings is offered a new approach to forecasting of composition on the basis of analysis of physical-chemical characteristics of alloys taking into account the size factor, electron configuration, type of crystal lattices and Darken-Gurry method. As a result, of calculations and experimental investigations is offered the new four-component metallic bond coat on the basis of chrome for the gas turbine blades.

Keywords: gas turbine blades, thermal barrier coating, metallic bond coat, strategic metals, physical-chemical features

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Authors: María Dolores Caro, Eugenio M. Fedriani, Ángel F. Tenorio

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When lorries transport dangerous goods, there exist some legal stipulations in the European Union for assuring the security of the rest of road users as well as of those goods being transported. At this respect, lorry drivers cannot park in usual parking areas, because they must use parking areas with special conditions, including permanent supervision of security personnel. Moreover, drivers are compelled to satisfy additional regulations about resting and driving times, which involve in the practical possibility of reaching the suitable parking areas under these time parameters. The “European Agreement concerning the International Carriage of Dangerous Goods by Road” (ADR) is the basic regulation on transportation of dangerous goods imposed under the recommendations of the United Nations Economic Commission for Europe. Indeed, nowadays there are no enough parking areas adapted for dangerous goods and no complete study have suggested the best locations to build new areas or to adapt others already existing to provide the areas being necessary so that lorry drivers can follow all the regulations. The goal of this paper is to show how many additional parking areas should be built in the Iberian Peninsula to allow that lorry drivers may park in such areas under their restrictions in resting and driving time. To do so, we have modeled the problem via graph theory and we have applied a new efficient algorithm which determines an optimal solution for the problem of locating new parking areas to complement those already existing in the ADR for the Iberian Peninsula. The solution can be considered minimal since the number of additional parking areas returned by the algorithm is minimal in quantity. Obviously, graph theory is a natural way to model and solve the problem here proposed because we have considered as nodes: the already-existing parking areas, the loading-and-unloading locations and the bifurcations of roads; while each edge between two nodes represents the existence of a road between both nodes (the distance between nodes is the edge's weight). Except for bifurcations, all the nodes correspond to parking areas already existing and, hence, the problem corresponds to determining the additional nodes in the graph such that there are less up to 100 km between two nodes representing parking areas. (maximal distance allowed by the European regulations).

Keywords: dangerous goods, parking areas, Iberian peninsula, graph-based modeling

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Authors: Mohamed Osama Hassaan

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Recent earthquakes have demonstrated the vulnerability of older reinforced concrete buildings to fail under imposed seismic loads. Accordingly, the need to strengthen existing reinforced concrete structures, mainly columns, to resist high seismic loads has increased. Conventional strengthening techniques such as using steel plates, steel angles and concrete overlay are used to achieve the required increase in strength or ductility. However, techniques using advanced composite materials are established. The column's splice zone is the most critical zone that failed under seismic loads. There are three types of splice zone failure that can be observed under seismic action, namely, Failure of the flexural plastic hinge region, shear failure and failure due to short lap splice. A lapped splice transfers the force from one bar to another through the concrete surrounding both bars. At any point along the splice, force is transferred from one bar by a bond to the surrounding concrete and also by a bond to the other bar of the pair forming the splice. The integrity of the lap splice depends on the development of adequate bond length. The R.C. columns built in seismic regions are expected to undergo a large number of inelastic deformation cycles while maintaining the overall strength and stability of the structure. This can be ensured by proper confinement of the concrete core. The last type of failure is focused in this research. There are insufficient studies that address the problem of strengthening existing reinforced concrete columns at splice zone through confinement with “advanced composite materials". Accordingly, more investigation regarding the seismic behavior of strengthened reinforced concrete columns using the new generation of composite materials such as (Carbon fiber polymer), (Glass fiber polymer), (Armiad fiber polymer).

Keywords: strengthening, columns, advanced composite materials, earthquakes

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Authors: R. Ziaie Moayed, M. Mortezaee

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An important and influential factor in design and determining the safety factor in Soil Nailing is the ultimate pullout capacity, or, in other words, bond strength. This important parameter depends on several factors such as material and soil texture, method of implementation, excavation diameter, friction angle between the nail and the soil, grouting pressure, the nail depth (overburden pressure), the angle of drilling and the degree of saturation in soil. Federal Highway Administration (FHWA), a customary regulation in the design of nailing, is considered only the effect of the soil type (or rock) and the method of implementation in determining the bond strength, which results in non-economic design. The other regulations are each of a kind, some of the parameters affecting bond resistance are not taken into account. Therefore, in the present paper, at first the relationships and tables presented by several valid regulations are presented for estimating the ultimate pullout capacity, and then the effect of several important factors affecting on ultimate Pullout capacity are studied. Finally, it was determined, the effect of overburden pressure (in method of injection with pressure), soil dilatation and roughness of the drilling surface on pullout strength is incremental, and effect of degree of soil saturation on pullout strength to a certain degree of saturation is increasing and then decreasing. therefore it is better to get help from nail pullout-strength test results and numerical modeling to evaluate the effect of parameters such as overburden pressure, dilatation, and degree of soil saturation, and so on to reach an optimal and economical design.

Keywords: soil nailing, pullout capacity, federal highway administration (FHWA), grout

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Authors: Mohammed Auwal Ibrahim, Aminu Mohammed

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Stigmasterol has previously been reported to possess antitrypanosomal activity using in vitro and in vivo models. However, the mechanism of antitrypanosomal activity is yet to be elucidated. In the present study, molecular docking was used to decipher the mode of interaction and binding affinity of stigmasterol to three known antitrypanosomal drug targets viz; adenosine kinase, ornithine decarboxylase and triose phosphate isomerase. Stigmasterol was found to bind to the selected trypanosomal enzymes with minimum binding energy of -4.2, -6.5 and -6.6 kcal/mol for adenosine kinase, ornithine decarboxylase, and triose phosphate isomerase respectively. However, hydrogen bond was not involved in the interaction of stigmasterol with all the three enzymes, but hydrophobic interaction seemed to play a vital role in the binding phenomenon which was predicted to be non-competitive like type of inhibition. It was concluded that binding to the three selected enzymes, especially triose phosphate isomerase, might be involved in the antitrypanosomal activity of stigmasterol but not mediated via a hydrogen bond interaction.

Keywords: antitrypanosomal, in silico, molecular docking, stigmasterol

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Authors: M. S. Gaafar, S. Y. Marzouk

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Sodium borosilicate glasses doped with different content of NdF3 mol % have been prepared by rapid quenching method. Ultrasonic velocities (both longitudinal and shear) measurements have been carried out at room temperature and at ultrasonic frequency of 4 MHz. Elastic moduli, Debye temperature, softening temperature and Poisson's ratio have been obtained as a function of NdF3 modifier content. Results showed that the elastic moduli, Debye temperature, softening temperature and Poisson's ratio have very slight change with the change of NdF3 mol % content. Based on FTIR spectroscopy and theoretical (Bond compression) model, quantitative analysis has been carried out in order to obtain more information about the structure of these glasses. The study indicated that the structure of these glasses is mainly composed of SiO4 units with four bridging oxygens (Q4), and with three bridging and one nonbridging oxygens (Q3).

Keywords: borosilicate glasses, ultrasonic velocity, elastic moduli, FTIR spectroscopy, bond compression model

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Authors: M. M. M. Jaradat

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For a given graph G, the set Ԑ of all subsets of E(G) forms an |E(G)| dimensional vector space over Z2 with vector addition X⊕Y = (X\Y ) [ (Y \X) and scalar multiplication 1.X = X and 0.X = Ø for all X, Yϵ Ԑ. The cycle space, C(G), of a graph G is the vector subspace of (E; ⊕; .) spanned by the cycles of G. Traditionally there have been two notions of minimality among bases of C(G). First, a basis B of G is called a d-fold if each edge of G occurs in at most d cycles of the basis B. The basis number, b(G), of G is the least non-negative integer d such that C(G) has a d-fold basis; a required basis of C(G) is a basis for which each edge of G belongs to at most b(G) elements of B. Second, a basis B is called a minimum cycle basis (MCB) if its total length Σ BϵB |B| is minimum among all bases of C(G). The lexicographic product GρH has the vertex set V (GρH) = V (G) x V (H) and the edge set E(GρH) = {(u1, v1)(u2, v2)|u1 = u2 and v1 v2 ϵ E(H); or u1u2 ϵ E(G) and there is α ϵ Aut(H) such that α (v1) = v2}. In this work, a construction of a minimum cycle basis for the wreath product of wheels with paths is presented. Also, the length of the longest cycle of a minimum cycle basis is determined. Moreover, the basis number for the wreath product of the same is investigated.

Keywords: cycle space, minimum cycle basis, basis number, wreath product

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Authors: Margarita Mayoral-Villa, J. Klapp, L. Di G. Sigalotti, J. E. V. Guzmán

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Automated learning techniques are widely applied in the energy sector to address challenging problems from a practical point of view. To this end, we discuss the implementation of a Message Passing algorithm (MPNN)within a Graph Neural Network(GNN)to leverage the neighborhood of a set of nodes during the aggregation process. This approach enables the characterization of multiphase diffusion processes in the reservoir, such that the flow paths underlying the interconnections between multiple wells may be inferred from previously available data on flow rates and bottomhole pressures. The results thus obtained compare favorably with the predictions produced by the Reduced Order Capacitance-Resistance Models (CRM) and suggest the potential of MPNNs to enhance the robustness of the forecasts while improving the computational efficiency.

Keywords: multiphase diffusion, message passing neural network, well interconnection, interwell connectivity, graph neural network, capacitance-resistance models

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Authors: Jose M. Gallardo, Nieves Jimenez, Andres Jimenez-Losada, Esperanza Lebron

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A game with a priori incompatibilities is a triple (N,v,g) where (N,v) is a cooperative game, and (N,g) is a graph which establishes initial incompatibilities between some players. In these games, the negotiation has two stages. In the first stage, players can only negotiate with others with whom they are compatible. In the second stage, the grand coalition will be formed. We introduce a value for these games. Given a game with a priori incompatibility (N,v,g), we consider the family of coalitions without incompatibility relations among their players. This family is a normal set system or coalition configuration Ig. Therefore, we can assign to each game with a priori incompatibilities (N,v,g) a game with coalition configuration (N,v, Ig). Now, in order to obtain a payoff vector for (N,v,g), it suffices to calculate a payoff vector for (N,v, Ig). To this end, we apply a value for games with coalition configuration. In our case, we will use the dual configuration value, which has been studied in the literature. With this method, we obtain a value for games with a priori incompatibilities, which is called the Owen value for a priori incompatibilities. We provide a characterization of this value.

Keywords: cooperative game, game with coalition configuration, graph, independent set, Owen value, Shapley value

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

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In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also, we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results have shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR, and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: hydrogen bonding, density functional theory (DFT), natural bond orbitals (NBO), cooperativity effect

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Authors: Chetneti Srisa-an

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In Knowledge and Data Engineering field, relational database is the best repository to store data in a real world. It has been using around the world more than eight decades. Normalization is the most important process for the analysis and design of relational databases. It aims at creating a set of relational tables with minimum data redundancy that preserve consistency and facilitate correct insertion, deletion, and modification. Normalization is a major task in the design of relational databases. Despite its importance, very few algorithms have been developed to be used in the design of commercial automatic normalization tools. It is also rare technique to do it automatically rather manually. Moreover, for a large and complex database as of now, it make even harder to do it manually. This paper presents a new complete automated relational database normalization method. It produces the directed graph and spanning tree, first. It then proceeds with generating the 2NF, 3NF and also BCNF normal forms. The benefit of this new algorithm is that it can cope with a large set of complex function dependencies.

Keywords: relational database, functional dependency, automatic normalization, primary key, spanning tree

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Authors: Cao Xiaopeng, Shi Linkai

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The practical Byzantine fault-tolerant algorithm does not add nodes dynamically. It is limited in practical application. In order to add nodes dynamically, Dynamic Practical Byzantine Fault Tolerance Algorithm (DPBFT) was proposed. Firstly, a new node sends request information to other nodes in the network. The nodes in the network decide their identities and requests. Then the nodes in the network reverse connect to the new node and send block information of the current network. The new node updates information. Finally, the new node participates in the next round of consensus, changes the view and selects the master node. This paper abstracts the decision of nodes into the undirected connected graph. The final consistency of the graph is used to prove that the proposed algorithm can adapt to the network dynamically. Compared with the PBFT algorithm, DPBFT has better fault tolerance and lower network bandwidth.

Keywords: practical byzantine, fault tolerance, blockchain, consensus algorithm, consistency analysis

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Authors: Jude K. Safo

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Knowledge Graphs KG) and their relation to Graph Embeddings (GE) represent a unique data structure in the landscape of machine learning (relative to image, text and acoustic data). Unlike the latter, GEs are the only data structure sufficient for representing hierarchically dense, semantic information needed for use-cases like supply chain data and protein folding where the search space exceeds the limits traditional search methods (e.g. page-rank, Dijkstra, etc.). While GEs are effective for compressing low rank tensor data, at scale, they begin to introduce a new problem of ’data retreival’ which we observe in Large Language Models. Notable attempts by transE, TransR and other prominent industry standards have shown a peak performance just north of 57% on WN18 and FB15K benchmarks, insufficient practical industry applications. They’re also limited, in scope, to next node/link predictions. Traditional linear methods like Tucker, CP, PARAFAC and CANDECOMP quickly hit memory limits on tensors exceeding 6.4 million nodes. This paper outlines a topological framework for linear mapping between concepts in KG space and GE space that preserve cardinality. Most importantly we introduce a traceable framework for composing dense linguistic strcutures. We demonstrate performance on WN18 benchmark this model hits. This model does not rely on Large Langauge Models (LLM) though the applications are certainy relevant here as well.

Keywords: representation theory, large language models, graph embeddings, applied algebraic topology, applied knot theory, combinatorics

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Authors: Hycham Aboutaleb, Bruno Monsuez

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Current systems' complexity has reached a degree that requires addressing conception and design issues while taking into account environmental, operational, social, legal, and financial aspects. Therefore, one of the main challenges is the way complex systems are specified and designed. The exponentially growing effort, cost, and time investment of complex systems in modeling phase emphasize the need for a paradigm, a framework, and an environment to handle the system model complexity. For that, it is necessary to understand the expectations of the human user of the model and his limits. This paper presents a generic framework for designing complex systems, highlights the requirements a system model needs to fulfill to meet human user expectations, and suggests a graph-based formalism for modeling complex systems. Finally, a set of transformations are defined to handle the model complexity.

Keywords: higraph-based, formalism, system engineering paradigm, modeling requirements, graph-based transformations

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Authors: Abhishek Kumar Gupta

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Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

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Authors: F. Atheer, Al-Saoudi, Robin Kalfat, Riadh Al-Mahaidi

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Over the last two decades, externally bonded fiber reinforced polymer (FRP) composites bonded to concrete substrates has become a popular method for strengthening reinforced concrete (RC) highway and railway bridges. Such structures are exposed to severe cyclic loading throughout their lifetime often resulting in fatigue damage to structural components and a reduction in the service life of the structure. Since experimental and numerical results on the fatigue performance of FRP-to-concrete joints are still limited, the current research focuses on assessing the fatigue performance of externally bonded FRP-to-concrete joints using a direct shear test. Some early results indicate that the stress ratio and the applied cyclic stress level have a direct influence on the fatigue life of the externally bonded FRP. In addition, a calibrated finite element model is developed to provide further insight into the influence of certain parameters such as: concrete strength, FRP thickness, number of cycles, frequency and stiffness on the fatigue life of the FRP-to-concrete joints.

Keywords: FRP, concrete bond, control, fatigue, finite element model

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Authors: Nivedha Rajaram

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Hybrid Quantum solvers have been given prime focus in recent days by computation problem-solving domain industrial applications. D’Wave Quantum Computers are one such paragon of systems built using quantum annealing mechanism. Discrete Quadratic Models is a hybrid quantum computing model class supplied by D’Wave Ocean SDK - a real-time software platform for hybrid quantum solvers. These hybrid quantum computing modellers can be employed to solve classic problems. One such problem that we consider in this paper is finding a network connectivity knowledge hub in a huge network of systems. Using this quantum solver, we try to find out the prime system hub, which acts as a supreme connection point for the set of connected computers in a large network. This paper establishes an innovative problem approach to generate a connectivity system hub plot for a set of systems using DWave ocean SDK hybrid quantum solvers.

Keywords: quantum computing, hybrid quantum solver, DWave annealing, network knowledge graph

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Authors: Mouataz Zreika, Maria Estela Varua

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Stock investment decisions are often made based on current events of the global economy and the analysis of historical data. Conversely, visual representation could assist investors’ gain deeper understanding and better insight on stock market trends more efficiently. The trend analysis is based on long-term data collection. The study adopts a hybrid method that combines the Clustering algorithm and Force-directed algorithm to overcome the scalability problem when visualizing large data. This method exemplifies the potential relationships between each stock, as well as determining the degree of strength and connectivity, which will provide investors another understanding of the stock relationship for reference. Information derived from visualization will also help them make an informed decision. The results of the experiments show that the proposed method is able to produced visualized data aesthetically by providing clearer views for connectivity and edge weights.

Keywords: clustering, force-directed, graph drawing, stock investment analysis

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Authors: Muhammad Danladi, Muhammad Bura Garba, Muhammad Yahaya, Dahiru Muhammad

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Biomass is one of the primary sources of energy supply, which contributes to about 78% of Nigeria. In this work, a comparative analysis of the heating values of sawdust and rice husks in the thermal generation of electricity was carried out. In the study, different masses of biomass were used and the corresponding electromotive force in millivolts was obtained. A graph of e.m.f was plotted against the mass of each biomass and a gradient was obtained. Bar graphs were plotted to represent the values of e.m.f and masses of the biomass. Also, a graph of e.m.f against eating values of sawdust and rice husks was plotted, and in each case, as the e.m.f increases also, the heating values increases. The result shows that saw dust with 0.033Mv/g gradient and 3.5 points of intercept had the highest gradient, followed by rice husks with 0.026Mv/g gradient and 2.6 points of intercept. It is, therefore, concluded that sawdust is the most efficient of the two types of biomass in the thermal generation of electricity.

Keywords: biomass, electricity, thermal, generation

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Authors: Aibek Kukpayev, Dhawal Shah

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Combustion of sour fuels containing high amount of sulfur leads to the formation of sulfur oxides, which adversely harm the environment and has a negative impact on human health. Considering this, several legislations have been imposed to bring down the sulfur content in fuel to less than 10 ppm. In recent years, novel deep eutectic solvents (DESs) have been developed to achieve deep desulfurization, particularly to extract thiophenic compounds from liquid fuels. These novel DESs, considered as analogous to ionic liquids are green, eco-friendly, inexpensive, and sustainable. We herein, using molecular dynamic simulation, analyze the interactions of metal-based DESs with model oil consisting of thiophenic compounds. The DES used consists of polyethylene glycol (PEG-200) as a hydrogen bond donor, choline chloride (ChCl) or tetrabutyl ammonium chloride (TBAC) as a hydrogen bond acceptor, and cobalt chloride (CoCl₂) as metal salt. In particular, the combination of ChCl: PEG-200:CoCl₂ at a ratio 1:2:1 and the combination of TBAC:PEG-200:CoCl₂ at a ratio 1:2:0.25 were simulated, separately, with model oil consisting of octane and thiophenes at 25ᵒC and 1 bar. The results of molecular dynamics simulations were analyzed in terms of interaction energies between different components. The simulations revealed a stronger interaction between DESs/thiophenes as compared with octane/thiophenes, suggestive of an efficient desulfurization process. In addition, our analysis suggests that the choice of hydrogen bond acceptor strongly influences the efficiency of the desulfurization process. Taken together, the results also show the importance of the metal ion, although present in small amount, in the process, and the role of the polymer in desulfurization of the model fuel.

Keywords: deep eutectic solvents, desulfurization, molecular dynamics simulations, thiophenes

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Authors: Afsaneh Ghorbanzadeh, Afshin Farahbakhsh, Zakieh Bayat

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The drug capsulation was used for release and targeted delivery in determined time, place and temperature or pH. The DOX nanocapsules were used to reduce and to minimize the unwanted side effects of drug. In this paper, the encapsulation methods of doxorubicin (DOX) and the labeling it by the magnetic core of iron (Fe3O4) has been studied. The Fe3O4 was conjugated with DOX via hydrazine bond. The solution was capsuled by the sensitive polymer of heat or pH such as chitosan-g-poly (N-isopropylacrylamide-co-N,N-dimethylacrylamide), dextran-g-poly(N-isopropylacrylamide-co-N,N-dimethylacrylamide) and mPEG-G2.5 PAMAM by hydrazine bond. The drug release was very slow at temperatures lower than 380°C. There was a rapid and controlled drug release at temperatures higher than 380°C. According to experiments, the use mPEG-G2.5PAMAM is the best method of DOX nanocapsules synthesis, because in this method, the drug delivery time to certain place is lower than other methods and the percentage of released drug is higher. The synthesized magnetic carrier system has potential applications in magnetic drug-targeting delivery and magnetic resonance imaging.

Keywords: drug carrier, drug release, doxorubicin, iron oxide NPs

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Authors: Moustapha Bande, Hakima Ould-Slimane, Hanifa Boucheneb

Abstract:

Software development for complex systems requires efficient and automatic tools that can be used to verify the satisfiability of some critical properties such as security ones. With the emergence of Aspect-Oriented Programming (AOP), considerable work has been done in order to better modularize the separation of concerns in the software design and implementation. The goal is to prevent the cross-cutting concerns to be scattered across the multiple modules of the program and tangled with other modules. One of the key challenges in the aspect-oriented programs is to be sure that all the pieces put together at the weaving time ensure the satisfiability of the overall system requirements. Our paper focuses on this problem and proposes a formal property verification approach for a given property from the woven program. The approach is based on the control flow graph (CFG) of the woven program, and the use of a satisfiability modulo theories (SMT) solver to check whether each property (represented par one aspect) is satisfied or not once the weaving is done.

Keywords: aspect-oriented programming, control flow graph, property verification, satisfiability modulo theories

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Authors: Abiodun Ayodele Sanyaolu

Abstract:

The research was carried out to investigate the time series analysis on quarterly production of fruit juice at the National Horticultural Research Institute Ibadan from 2010 to 2018. Documentary method of data collection was used, and the method of least square and moving average were used in the analysis. From the calculation and the graph, it was glaring that there was increase, decrease, and uniform movements in both the graph of the original data and the tabulated quarter values of the original data. Time series analysis was used to detect the trend in the highest number of fruit juice and it appears to be good over a period of time and the methods used to forecast are additive and multiplicative models. Since it was observed that the production of fruit juice is usually high in January of every year, it is strongly advised that National Horticultural Research Institute should make more provision for fruit juice storage outside this period of the year.

Keywords: fruit juice, least square, multiplicative models, time series

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Authors: Waisu Iliyasu

Abstract:

It is a well-known fact that the Hausa people have, since time immemorial, had a distinct culture of living together and assisting one another. In fact, the communal bond has been an important aspect that bound society together. Over the years, this communal bond has been eroded, giving way to an individualistic society whereby everyone lives a different way of life free from social cohesion and family bonds. It is against this backdrop the paper examines the forces of change in Hausa society and their effect on communal living. The paper also highlights the factors and actors involved in such change and how, in the later years of Nigeria’s independence, such factors transformed the social, political and economic structures of Hausa society in Northern Nigeria. In writing this paper, qualitative research is used in which questionnaires and oral interviews were used as a method of data collection. Along this way, other sources like primary and secondary are also used extensively in writing the paper. The concluding part of the paper reveals that unless the problems of elitism, corruption and poverty are addressed, the gap between have and have-nots, wealthy and poor, literate and illiterate, will continue to widen, thereby leading to an individualistic society that negates all forms of communal living.

Keywords: communalism, individualism, historical insights, Hausa land

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Authors: Tesfaye Fenta Boka, Niu Zhendong

Abstract:

Recommender systems play a crucial role in connecting individuals with the items they require, as is particularly evident in the rapid growth of online grocery shopping platforms. These systems predominantly rely on user-centered recommendations, where items are suggested based on individual preferences, garnering considerable attention and adoption. However, our focus lies on the item-centered recommendation task within the grocery shopping context. In the reverse next item period recommendation (RNPR) task, we are presented with a specific item and challenged to identify potential users who are likely to consume it in the upcoming period. Despite the ever-expanding inventory of products on online grocery platforms, the cold start item problem persists, posing a substantial hurdle in delivering personalized and accurate recommendations for new or niche grocery items. To address this challenge, we propose a Graph Neural Network (GNN)-based approach. By capitalizing on the inherent relationships among grocery items and leveraging users' historical interactions, our model aims to provide reliable and context-aware recommendations for cold-start items. This integration of GNN technology holds the promise of enhancing recommendation accuracy and catering to users' individual preferences. This research contributes to the advancement of personalized recommendations in the online grocery shopping domain. By harnessing the potential of GNNs and exploring item-centered recommendation strategies, we aim to improve the overall shopping experience and satisfaction of users on these platforms.

Keywords: recommender systems, cold start item recommendations, online grocery shopping platforms, graph neural networks

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Authors: Caroline Alice Rouget-Virbel, F. Dean Toste

Abstract:

Heterobimetallic systems have been precedented in a wide array of bioinorganic and heterogeneous catalytic settings, in which cooperative bond-breaking and bond-forming events mediated by neighboring metal sites have been proposed but are challenging to study and characterize. Heterodinuclear transition-metal catalysis has recently emerged as a promising strategy to tackle challenging chemical transformations, including C−C and C−X couplings as well as small molecule activation. It has been shown that these reactions can traverse nontraditional mechanisms, reactivities, and selectivities when homo- and heterobimetallic systems are employed. Moreover, stoichiometric studies of transmetallation from gold complexes have demonstrated that R transfer from PPh3–Au(I)R to Cp- and Cp*-ligated group 8/9 complexes is a viable elementary step. With these considerations in mind, we hypothesized that heterobimetallic Au–M complexes could serve as a viable and tunable catalyst platform to explore mechanisms and reactivity. In this work, heterobimetallic complexes containing Au(I) centers tethered to Ir(III) and Rh(III) piano stool moieties were synthesized and characterized. Preliminary application of these complexes to a catalytic allylic arylation reaction demonstrates bimetallic cooperativity relative to their monomeric metal components.

Keywords: heterobimetallic, catalysis, gold, rhodium

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Authors: Mazin Mohammed S. Sarhan

Abstract:

This study presents the performance of concrete beams reinforced with steel plates as a technique of reinforcement. Three reinforced concrete beams with the dimensions of 200 mm x 300 mm x 4000 mm (width x height x length, respectively) were experimentally investigated under flexural loading. The deformed steel bars were used as the main reinforcement for the first beam. A steel plate placed horizontally was used as the main reinforcement for the second beam. The bond between the steel plate and the surrounding concrete was enhanced by using steel bolts (with a diameter of 20 mm and length of 100 mm) welded to the steel plate at a regular distance of 200 mm. A pair of steel plates placed vertically was used as the main reinforcement for the third beam. The bond between the pair steel plates and the surrounding concrete was enhanced by using 4 equal steel angles (with the dimensions of 75 mm x 75 mm and the thickness of 8 mm) for each vertical steel plate. Two steel angles were welded at each end of the steel plate. The outcomes revealed that the bending stiffness of the beams reinforced with steel plates was higher than that reinforced with deformed steel bars. Also, the flexural ductile behavior of the second beam was much higher than the rest beams.

Keywords: concrete beam, deflection, ductility, plate

Procedia PDF Downloads 131