Search results for: gas-aerosol interactions

Authors: Virendra Nath, Vipin Kumar

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

Keywords: computational, diabetes, PPAR, simulation

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Authors: Bollu Mounica

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Background: Nowadays drug related problems were seen very commonly within the health care practice. These could result in the medication errors, adverse events, drug interactions and harm to patients. Pharmacist has an identified role in minimizing and preventing such type of problems. Objectives: To detect the incidence of drug related problems for the hospitalized patient, and to analyze the clinical pharmacist interventions performed during the review of prescription orders of the general medicine, psychiatry, surgery, pediatrics, gynaecology units of a large tertiary care teaching hospital. Methods: It was a retrospective, observational and interventional study. The analysis took place daily with the following parameters: dose, rate of administration, presentation and/or dosage form, presence of inappropriate/unnecessary drugs, necessity of additional medication, more proper alternative therapies, presence of relevant drug interactions, inconsistencies in prescription orders, physical-chemical incompatibilities/solution stability. From this evaluation, the drug therapy problems were classified, as well as the resulting clinical interventions. For a period starting November 2012 until December 2014, the inpatient medication charts and orders were identified and rectified by ward and practicing clinical pharmacists within the inpatient pharmacy services in a tertiary care teaching hospital on routine daily activities. Data was collected and evaluated. The causes of this problem were identified. Results: A total of 360 patients were followed. Male (71.66%) predominance was noted over females (28.33%). Drug related problems were more commonly seen in patients aged in between 31-60. Most of the DRP observed in the study resulted from the dispensing errors (26.11%), improper drug selection (17.22%), followed by untreated indications (14.4%) Majority of the clinical pharmacist recommendations were on need for proper dispensing (26.11%), and drug change (18.05%). Minor significance of DRPs were noted high (41.11 %), whereas (35.27 %) were moderate and (23.61 %) were major. The acceptance rate of intervening clinical pharmacist recommendation and change in drug therapy was found to be high (86.66%). Conclusion: Our study showed that the prescriptions reviewed had some drug therapy problem and the pharmacist interventions have promoted positive changes needed in the prescriptions. In this context, routine participation of clinical pharmacists in clinical medical rounds facilitates the identification of DRPs and may prevent their occurrence.

Keywords: drug related problems, clinical pharmacist, drug prescriptions, drug related problems, intervention

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Authors: Frederic Barth, Wouter Vanhoudt, Marc Londo, Jaap C. Jansen, Karine Veum, Javier Castro, Klaus Nürnberger, Matthias Altmann

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Hydrogen is expected to play a key role in the transition towards a low-carbon economy, especially within the transport sector, the energy sector and the (petro)chemical industry sector. However, the production and use of hydrogen only make sense if the production and transportation are carried out with minimal impact on natural resources, and if greenhouse gas emissions are reduced in comparison to conventional hydrogen or conventional fuels. The CertifHy project, supported by a wide range of key European industry leaders (gas companies, chemical industry, energy utilities, green hydrogen technology developers and automobile manufacturers, as well as other leading industrial players) therefore aims to: 1. Define a widely acceptable definition of green hydrogen. 2. Determine how a robust Guarantee of Origin (GoO) scheme for green hydrogen should be designed and implemented throughout the EU. It is divided into the following work packages (WPs). 1. Generic market outlook for green hydrogen: Evidence of existing industrial markets and the potential development of new energy related markets for green hydrogen in the EU, overview of the segments and their future trends, drivers and market outlook (WP1). 2. Definition of “green” hydrogen: step-by-step consultation approach leading to a consensus on the definition of green hydrogen within the EU (WP2). 3. Review of existing platforms and interactions between existing GoO and green hydrogen: Lessons learnt and mapping of interactions (WP3). 4. Definition of a framework of guarantees of origin for “green” hydrogen: Technical specifications, rules and obligations for the GoO, impact analysis (WP4). 5. Roadmap for the implementation of an EU-wide GoO scheme for green hydrogen: the project implementation plan will be presented to the FCH JU and the European Commission as the key outcome of the project and shared with stakeholders before finalisation (WP5 and 6). Definition of Green Hydrogen: CertifHy Green hydrogen is hydrogen from renewable sources that is also CertifHy Low-GHG-emissions hydrogen. Hydrogen from renewable sources is hydrogen belonging to the share of production equal to the share of renewable energy sources (as defined in the EU RES directive) in energy consumption for hydrogen production, excluding ancillary functions. CertifHy Low-GHG hydrogen is hydrogen with emissions lower than the defined CertifHy Low-GHG-emissions threshold, i.e. 36.4 gCO2eq/MJ, produced in a plant where the average emissions intensity of the non-CertifHy Low-GHG hydrogen production (based on an LCA approach), since sign-up or in the past 12 months, does not exceed the emissions intensity of the benchmark process (SMR of natural gas), i.e. 91.0 gCO2eq/MJ.

Keywords: green hydrogen, cross-cutting, guarantee of origin, certificate, DG energy, bankability

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Authors: Pablo J. Valverde, Jaime E. Fernandez

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This paper shows under which conditions public corruption can emerge. The theoretical model includes variables such as the public employee wage (w), a control corruption parameter (c), and the group size of interactions (GS) between clusters of public officers and contractors. The system behavior is analyzed using phase diagrams based on combinations of such parameters (c, w, GS). Numerical simulations are implemented in order to contrast analytic results based on Nash equilibria of the theoretical model. Major findings include the functional relationship between wages and network topology, which attempts to reduce the emergence of corrupt behavior.

Keywords: public corruption, game theory, complex systems, Nash equilibrium.

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Authors: Daseul Lee, Jeong Jun Lee, Ok-Sang Jung

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Self-assembly of a series of ZnX2 (X- = Cl-, Br-, and I-) with 2,3-bis(4’-nicotinamidephenoxy)naphthalene (L) as a new bidentate pyridyl-donor ligand yields systematic metallacyclodimeric unit, [ZnX2L]2. The supramolecule constitutes a characteristically stacked forming both 1D suprachannels and cages. Weak C-H⋯π and inter-digitated π⋯π interactions are main driving forces in the formation of both suprachannels and cages. The slightly different features between the suprachannel and cage have been investigated by 1H NMR and TG analysis, which solvent quantitatively exchange within only suprachannels. Photo-unstable CH2I2 molecules are stabilized via capturing within suprachannels, which is monitored by UV-Vis spectroscopy. Furthermore, the photoluminescence intensity, from the chromophore naphthyl moiety of [ZnCl2L]2, gradually decreases with the addition of CH2I2. And washing off the CH2I2 by dichloromethane returned the PL intensity back to its approximately original signal.

Keywords: metallacyclodimer, suprachannel, π⋯π interaction, molecular recognition

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Authors: Ling Ai, Ziyu Zhao, Zeyu Zhou, Xiaochen Yang, Heng Zhai, Stuart Holmes

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Optimizing the catalyst layer structure is crucial for enhancing the performance of proton exchange membrane fuel cells (PEMFCs) with low Platinum (Pt) loading. Current works focused on the utilization, durability, and site activity of Pt particles on support, and performance enhancement has been achieved by loading Pt onto porous support with different morphology, such as graphene, carbon fiber, and carbon black. Some schemes have also incorporated cost considerations to achieve lower Pt loading. However, the design of the catalyst layer (CL) structure in the membrane electrode assembly (MEA) must consider the interactions between the layers. Addressing the crucial aspects of water management, low contact resistance, and the establishment of effective three-phase boundary for MEA, multi-walled carbon nanotubes (MWCNTs) are promising CL support due to their intrinsically high hydrophobicity, high axial electrical conductivity, and potential for ordered alignment. However, the drawbacks of MWCNTs, such as strong agglomeration, wall surface chemical inertness, and unopened ends, are unfavorable for Pt nanoparticle loading, which is detrimental to MEA processing and leads to inhomogeneous CL surfaces. This further deteriorates the utilization of Pt and increases the contact resistance. Robust chemical oxidation or nitrogen doping can introduce polar functional groups onto the surface of MWCNTs, facilitating the creation of open tube ends and inducing defects in tube walls. This improves dispersibility and load capacity but reduces length and conductivity. Consequently, a trade-off exists between maintaining the intrinsic properties and the degree of functionalization of MWCNTs. In this work, MWCNTs were modified based on the operational requirements of the MEA from the viewpoint of interlayer interactions, including the search for the optimal degree of oxidation, N-doping, and micro-arrangement. MWCNT were functionalized by oxidizing, N-doping, as well as micro-alignment to achieve lower contact resistance between CL and proton exchange membrane (PEM), better hydrophobicity, and enhanced performance. Furthermore, this work expects to construct a more continuously distributed three-phase boundary by aligning MWCNT to form a locally ordered structure, which is essential for the efficient utilization of Pt active sites. Different from other chemical oxidation schemes that used HNO3:H2SO4 (1:3) mixed acid to strongly oxidize MWCNT, this scheme adopted pure HNO3 to partially oxidize MWCNT at a lower reflux temperature (80 ℃) and a shorter treatment time (0 to 10 h) to preserve the morphology and intrinsic conductivity of MWCNT. The maximum power density of 979.81 mw cm-2 was achieved by Pt loading on 6h MWCNT oxidation time (Pt-MWCNT6h). This represented a 59.53% improvement over the commercial Pt/C catalyst of 614.17 (mw cm-2). In addition, due to the stronger electrical conductivity, the charge transfer resistance of Pt-MWCNT6h in the electrochemical impedance spectroscopy (EIS) test was 0.09 Ohm cm-2, which was 48.86% lower than that of Pt/C. This study will discuss the developed catalysts and their efficacy in a working fuel cell system. This research will validate the impact of low-functionalization modification of MWCNTs on the performance of PEMFC, which simplifies the preparation challenges of CL and contributing for the widespread commercial application of PEMFCs on a larger scale.

Keywords: carbon nanotubes, electrocatalyst, membrane electrode assembly, proton exchange membrane fuel cell

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Authors: Yaser E. Hawas, Md. Didarul Alam

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Rollover crashes are complex events entailing interactions of driver, road, vehicle, and environmental factors. The primary objective of this paper is to present an empirical approach that can be used to characterise the rollover crashes and to identify some of the important factors that may lead to rollovers. Among the studied factors are the vehicle types and the rollover occurrence rate after hitting various barrier types. The carried analysis indicated that 71% of the rollover crashes occurred after impact and the type of rollover initiation is “trip/turn over” (nearly 50%). It was also found that light trucks (LTVs) vehicles are more likely to rollover than the sedan vehicles. Barrier impacts are associated with increased incidence of rollover.

Keywords: empirical, hitting barrier, in-depth crash investigation, rollover, severe crash

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Authors: Mohamed Elshobaki, Alessandro Valiani, Valerio Caleffi

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In this paper, we solve 1-D shallow water equation for sub-critical and super-critical water flow at junction. The water flow at junction has been studied for the last 50 years from the physical-hydraulic point of views and for numerical computations need more attention. For numerical simulation, we need to establish an inner boundary condition at the junction to avoid an oscillation which rise from the waves interactions at the junction. Indeed, we introduce a new boundary condition at the junction based on the mass conservation, total head, and the admissible wave relations between the flow parameters in the three branches to predict the water depths and discharges at the junction. These boundary conditions are valid for sub-critical flow and super-critical flow.

Keywords: numerical simulation, junction flow, sub-critical flow, super-critical flow

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Authors: Dimitrios Bakavos, Dimitrios Tsivoulas, Chaowalit Limmaneevichitr

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Aluminium cast alloys, of the Al-Si system, are widely used for shape castings. Their microstructures can be further improved on one hand, by alloying modification and on the other, by optimised artificial ageing. In this project four hypoeutectic Al-alloys, the A356, A356+ Ag, A356+Sc, and A356+Ag+Sc have been studied. The interactions of Ag and Sc during solidification and artificial ageing at 170°C to a T6 temper have been investigated in details. The evolution of the eutectic microstructure is studied by thermal analysis and interrupted solidification. The ageing kinetics of the alloys has been identified by hardness measurements. The precipitate phases, number density, and chemical composition has been analysed by means of transmission electron microscopy (TEM) and EDS analysis. Furthermore, the SHT effect onto the Si eutectic particles for the four alloys has been investigated by means of optical microscopy, image analysis, and the UTS strength has been compared with the UTS of the alloys after casting. The results suggest that the Ag additions, significantly enhance the ageing kinetics of the A356 alloy. The formation of β” precipitates were kinetically accelerated and an increase of 8% and 5% in peak hardness strength has been observed compared to the base A356 and A356-Sc alloy. The EDS analysis demonstrates that Ag is present on the β” precipitate composition. After prolonged ageing 100 hours at 170°C, the A356-Ag exhibits 17% higher hardness strength compared to the other three alloys. During solidification, Sc additions change the macroscopic eutectic growth mode to the propagation of a defined eutectic front from the mold walls opposite to the heat flux direction. In contrast, Ag has no significance effect on the solidification mode revealing a macroscopic eutectic growth similar to A356 base alloy. However, the mechanical strength of the as cast A356-Ag, A356-Sc, and A356+Ag+Sc additions has increased by 5, 30, and 35 MPa, respectively. The outcome is a tribute to the refining of the eutectic Si that takes place which it is strong in the A356-Sc alloy and more profound when silver and scandium has been combined. Moreover after SHT the Al alloy with the highest mechanical strength, is the one with Ag additions, in contrast to the as-cast condition where the Sc and Sc+Ag alloy was the strongest. The increase of strength is mainly attributed to the dissolution of grain boundary precipitates the increase of the solute content into the matrix, the spherodisation, and coarsening of the eutectic Si. Therefore, we could safely conclude for an A356 hypoeutectic alloy additions of: Ag exhibits a refining effect on the Si eutectic which is improved when is combined with Sc. In addition Ag enhance, the ageing kinetics increases the hardness and retains its strength at prolonged artificial ageing in a Al-7Si 0.3Mg hypoeutectic alloy. Finally the addition of Sc is beneficial due to the refinement of the α-Al grain and modification-refinement of the eutectic Si increasing the strength of the as-cast product.

Keywords: ageing, casting, mechanical strength, precipitates

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Authors: S. Arun Prakash, V. Malathi, M. S. Mani Rajan

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The analytical bright two soliton solution of the 3-coupled nonlinear Schrödinger equations with variable coefficients in birefringent optical fiber is obtained by Darboux transformation method. To the design of ultra-speed optical devices, Soliton interaction and control in birefringence fiber is investigated. Lax pair is constructed for N coupled NLS system through AKNS method. Using two soliton solution, we demonstrate different interaction behaviors of solitons in birefringent fiber depending on the choice of control parameters. Our results shows that interactions of optical solitons have some specific applications such as construction of logic gates, optical computing, soliton switching, and soliton amplification in wavelength division multiplexing (WDM) system.

Keywords: optical soliton, soliton interaction, soliton switching, WDM

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

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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

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Authors: E. V. Fakhrutdinova, Y. S. Kolesnikova, E. A. Karasik, V. M. Zagidullina

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Poverty as the social and economic phenomenon exists in any society and represents a many-sided problem. In this sense it is universal and for many centuries serves as a research objects for scientists. Special attention to a problem of poverty in Russia is caused, first of all, by the critical growth of inequality and by scales of expansion of poverty, considerable decrease in the level and quality of life of the population, decrease in availability of education during the period of reforming. The expansion of poverty on the working members of society, youth, which has to provide reproduction of the population is alarming. As poverty is the reason of weakening of national security of the country, degradation of the population, decline in the quality of the human capital, complication of a demographic situation, strengthening of social contradictions in society, so far as the reduction of poverty, so, the increase in production. Poverty: the characteristic of an economic situation of the individual or social group at which they can't satisfy certain minimum requirements necessary for life, preservations of working capacity and reproduction. Poverty became one of the critical factors expelling people from the system of the institutional interactions reducing social space in which their relations were building breaking their social identity. Complication of the problem of poverty in modern society happened due to penetration of the related relations into many spheres of life. It is known that negative consequences of poverty display not only at the personal level of the poor person, but also at the level of interpersonal social interactions, decline in the quality and level of development of the human capital, and also at social and economic system in general. We conducted a research on the influence of education on the change of poverty level of the population. We consider education as a resource for an increase of the income and social mobility. Dependence of the income of the population on the level of education, availability of education (level of education and quality of education) on the level of income of families is found. Differentiation of quality and number of educational services for children depending on the level of the income of families is revealed. Influence of a factor of poverty on the availability of education is also studied. We consider expenses on education as the limiter of access to education. We consider education as a factor of fixation and aggravation of a property inequality. In the solution of problems of poverty the defining condition is the state regulation of social and economic development by means of creation of the effective institutional environment. The state has to develop measures for an increase of availability of various services to all categories of citizens, in particular services of health care and education, especially for poor citizens enters. The special attention regarding an increase of availability of education services has to be paid to creation of system of social elevators.

Keywords: poverty, education, human capital, quality of life

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Authors: Tamar Arieli

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Cross-border cooperation has long been hailed as a means for stabilizing and normalizing relations between former enemies. Cooperation in problem-solving and realizing of local interests in post-conflict environments can indeed serve as a basis for developing dialogue and meaningful relations between neighbors across borders. Hence the potential for formerly sealed borders to serve as a basis for generating local and national perceptions of interdependence and as a buffer against the resume of conflict. Central questions which arise for policy-makers and third parties are how to facilitate cross-border cooperation and which areas of cooperation best serve to normalize post-conflict border regions. The Israel-Jordan border functions as a post-conflict border, in that it is a peaceful border since the 1994 Israel-Jordan peace treaty yet cross-border relations are defined but the highly securitized nature of the border region and the ongoing Arab-Israel regional conflict. This case study is based on long term qualitative research carried out in the border regions of both Israel and Jordan, which mapped and analyzed cross-border in a wide range of activities – social interactions sponsored by peace-facilitating NGOs, government sponsored agricultural cooperation, municipal initiated emergency planning in cross-border continuous urban settings, private cross-border business ventures and various environmental cooperative initiatives. These cooperative initiatives are evaluated through multiple interviews carried out with initiators and partners in cross-border cooperation as well as analysis of documentation, funding and media. These cooperative interactions are compared based on levels of cross-border local and official awareness and involvement as well as sustainability over time. This research identifies environmental cooperation as the most sustainable area of cross- border cooperation and as most conducive to generating perceptions of regional interdependence. This is a variation to the ‘New Middle East’ vision of business-based cooperation leading to conflict amelioration and regional stability. Environmental cooperation serving the public good rather than personal profit enjoys social legitimization even in the face of widespread anti-normalization sentiments common in the post-conflict environment. This insight is examined in light of philosophical and social aspects of the natural environment and its social perceptions. This research has theoretical implications for better understanding dynamics of cooperation and conflict, as well as practical ramifications for practitioners in border region policy and management.

Keywords: borders, cooperation, post-conflict, security

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Authors: Mohamed Abdoul-Hakim, A. Zeroual, H. Garmes

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In this work, we theoretically evaluated the reactivity of four 4-methyl-3-oxo-1,2-pyrazolidinium ylides with 2-Chlorobenzimidazole in MeOH in basic medium using DFT at the B3LYP/6-311+G(d,p) level. The analysis of the results shows that apart from its ability to retain its electrons, the deprotonated 2-Chlorobenzimidazole has a higher nucleophilic character. The reaction requires energy input to initiate the nucleophilic attack of the 2-Chlorobenzimidazole anion, and the inclusion of the solvent effect facilitates the formation of two regioisomers via an intramolecular vinyl nucleophilic substitution (SNVi). The transition states of this latter step are stabilized by charge transfer interactions σ(N-C) →σ*(C-Cl) for the more favorable regioisomer and n(N)→σ*(C-Cl) for the other regioisomer.

Keywords: benzonitrile N-oxide, DFT, intramolecular vinyl nucleophilic substitution (SNVi), 4-methyl-3-OXO-1, 2-pyrazolidinium ylides

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Authors: Cecile Garry, Katia Rovira, Julie Brisson

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Autism Spectrum Disorder (ASD) is defined by a qualitative and quantitative impairment of social interaction. Indeed early intervention programs, such as the Early Start Denver Model (ESDM), aimed at encouraging the development of social skills. In classroom, the children need to be socially engaged to learn. Early intervention programs can thus be implemented in kindergarten schools. In these schools, ASD children have more opportunities to interact with their peers or adults than in elementary schools. However, the preschool children with ASD are less socially engaged than their typically developing peers in the classroom. They initiate, respond and maintain less the social interactions. In addition, they produce more responses than initiations. When they interact, the non verbal communication is more used than verbal or symbolic communication forms and they are more engaged with adults than with peers. Nevertheless, communicative patterns may vary according to the clinical profiles of ASD children. Indeed, the ASD children with better cognitive skills interact more with their peers and use more symbolic communication than the ASD children with a low cognitive level. ASD children with the less severe symptoms use more the verbal communication than ASD children with the more severe symptoms. Small groups and structured activities encourage coordinated joint engagement episodes in ASD children. Our goal is to evaluate ASD children’s social engagement development in class, with their peers or adults, during dyadic or group activities. Participants were 19 preschool children with ASD aged from 3 to 6 years old that benefited of an early intervention in special kindergarten schools. Severity of ASD symptoms was measured with the CARS at the beginning of the follow-up. Classroom situations of interaction were recorded during 10 minutes (5 minutes of dyadic interaction and 5 minutes of a group activity), every 2 months, during 10 months. Social engagement behaviors of children, including initiations, responses and imitation, directed to a peer or an adult, were then coded. The Observer software (Noldus) that allows to annotate behaviors was the coding system used. A double coding was conducted and revealed a good inter judges fidelity. Results show that ASD children were more often and longer socially engaged in dyadic than in groups situations. They were also more engaged with adults than with peers. Children with the less severe symptoms of ASD were more socially engaged in groups situations than children with the more severe symptoms of ASD. Then, ASD children with the less severe symptoms of ASD were more engaged with their peers than ASD children with the more severe symptoms of ASD. However, the engagement frequency increased during the 10 month of follow-up but only for ASD children with the more severe symptoms at the beginning. To conclude, these results highlighted the necessity of individualizing early intervention programs according to the clinical profile of the child.

Keywords: autism spectrum disorder, preschool children, developmental psychology, early interventions, social interactions

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Authors: Amit Gill, Lalith Wijerathne, Sebastian Poledna

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This research presents the details of the implementation of high performance computing (HPC) extension of agent-based economic models (ABEMs) to simulate hundreds of millions of heterogeneous agents. ABEMs offer an alternative approach to study the economy as a dynamic system of interacting heterogeneous agents, and are gaining popularity as an alternative to standard economic models. Over the last decade, ABEMs have been increasingly applied to study various problems related to monetary policy, bank regulations, etc. When it comes to predicting the effects of local economic disruptions, like major disasters, changes in policies, exogenous shocks, etc., on the economy of the country or the region, it is pertinent to study how the disruptions cascade through every single economic entity affecting its decisions and interactions, and eventually affect the economic macro parameters. However, such simulations with hundreds of millions of agents are hindered by the lack of HPC enhanced ABEMs. In order to address this, a scalable Distributed Memory Parallel (DMP) implementation of ABEMs has been developed using message passing interface (MPI). A balanced distribution of computational load among MPI-processes (i.e. CPU cores) of computer clusters while taking all the interactions among agents into account is a major challenge for scalable DMP implementations. Economic agents interact on several random graphs, some of which are centralized (e.g. credit networks, etc.) whereas others are dense with random links (e.g. consumption markets, etc.). The agents are partitioned into mutually-exclusive subsets based on a representative employer-employee interaction graph, while the remaining graphs are made available at a minimum communication cost. To minimize the number of communications among MPI processes, real-life solutions like the introduction of recruitment agencies, sales outlets, local banks, and local branches of government in each MPI-process, are adopted. Efficient communication among MPI-processes is achieved by combining MPI derived data types with the new features of the latest MPI functions. Most of the communications are overlapped with computations, thereby significantly reducing the communication overhead. The current implementation is capable of simulating a small open economy. As an example, a single time step of a 1:1 scale model of Austria (i.e. about 9 million inhabitants and 600,000 businesses) can be simulated in 15 seconds. The implementation is further being enhanced to simulate 1:1 model of Euro-zone (i.e. 322 million agents).

Keywords: agent-based economic model, high performance computing, MPI-communication, MPI-process

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Authors: Lin Zhang

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Neighborhood redevelopment is vital to improve residents’ living environment, and there has been a national neighborhood micro-redevelopment initiative in China since 2020, which is largely different from the previous large-scale demolition and reconstruction projects. Yet, few studies systematically examine the new interactions of multiple actors in this initiative. China’s neighborhood (micro-) redevelopment is a kind of governance network, and the complexity perspective could reflect the dynamic nature of multiple actors and their relationships in governance networks. In order to better understand the fundamental shifts of governance networks in China’s neighborhood micro-redevelopment, this paper adopted a theoretical framework of complexity in governance networks and analyzed the new governance networks of neighborhood micro-redevelopment projects in Haikou accordingly.

Keywords: neighborhood redevelopment, governance, networks, Haikou

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Authors: B. S. Bamoallem, A. J. Wodehouse, G. M. Mair

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Communication takes place not only through speech, but also by means of gestures such as facial expressions, gaze, head movements, hand movements and body posture, and though there has been rapid development, communication platforms still lack this type of behavior. We believe communication platforms need to fully achieve this verbal and non-verbal behavior in order to make interactions more engaging and more efficient. In this study we decided to focus our research on the head rather than any other body part as it is a rich source of information for speech-related movement Thus we aim to investigate the value of incorporating head movements into the use of telepresence robots as communication platforms; this will be done by investigating a system that reproduces head movement manually as closely as possible.

Keywords: engagement, nonverbal behaviours, head movements, face-to-face interaction, telepresence robot

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Authors: Saeid Doaei

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The various studies have examined the relationship between FTO gene expression and macronutrients levels. In order to obtain better viewpoint from this interactions, all of the existing studies were reviewed systematically. All published papers have been obtained and reviewed using standard and sensitive keywords from databases such as CINAHL, Embase, PubMed, PsycInfo, and the Cochrane, from 1990 to 2016. The results indicated that all of 6 studies that met the inclusion criteria (from a total of 428 published article) found FTO gene expression changes at short-term follow-ups. Four of six studies found an increased FTO gene expression after calorie restriction, while two of them indicated decreased FTO gene expression. The effect of protein, carbohydrate and fat were separately assessed and suggested by all of six studies. In conclusion, the level of FTO gene expression in hypothalamus is related to macronutrients levels. Future research should evaluate the long-term impact of dietary interventions.

Keywords: obesity, gene expression, FTO, macronutrients

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Authors: D. Remache, M. Semaan, C. Baron, M. Pithioux, P. Chabrand, J. M. Rossi, J. L. Milan

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A good understanding of the mechanical properties of the bone implies a better understanding of its various diseases, such as osteoporosis. Berkovich nanoindentation tests were performed on the human cortical bone to extract its orthotropic parameters. The nanoindentation experiments were then simulated by the finite element method. Different configurations of interactions between the tip indenter and the bone were simulated. The orthotropic parameters of the material were identified by the inverse method for each configuration. The friction effect on the bone mechanical properties was then discussed. It was found that the inverse method using the finite element method is a very efficient method to predict the mechanical behavior of the bone.

Keywords: mechanical behavior of bone, nanoindentation, finite element analysis, inverse optimization approaches

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Authors: Šárka Hradilová, Aleš Panáček, Radek Zbořil

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Nanotechnologies are considered the most promising fields with high added value, brings new possibilities in various sectors from industry to medicine. With the growing of interest in nanomaterials and their applications, increasing nanoparticle production leads to increased exposure of people and environment with ‘human made’ nanoparticles. Nanoparticles (NPs) are clusters of atoms in the size range of 1–100 nm. Metal nanoparticles represent one of the most important and frequently used types of NPs due to their unique physical, chemical and biological properties, which significantly differ from those of bulk material. Biological properties including toxicity of metal nanoparticles are generally determined by their size, size distribution, shape, surface area, surface charge, surface chemistry, stability in the environment and ability to release metal ions. Therefore, the biological behavior of NPs and their possible adverse effect cannot be derived from the bulk form of material because nanoparticles show unique properties and interactions with biological systems just due to their nanodimensions. Silver and gold NPs are intensively studied and used. Both can be used for instance in surface enhanced Raman spectroscopy, a considerable number of applications of silver NPs is associated with antibacterial effects, while gold NPs are associated with cancer treatment and bio imaging. Antibacterial effects of silver ions are known for centuries. Silver ions and silver-based compounds are highly toxic to microorganisms. Toxic properties of silver NPs are intensively studied, but the mechanism of cytoxicity is not fully understood. While silver NPs are considered toxic, gold NPs are referred to as toxic but also innocuous for eukaryotic cells. Therefore, gold NPs are used in various biological applications without a risk of cell damaging, even when we want to suppress the growth of cancer cells. Thus, gold NPs are toxic or harmless. Because most studies comparing particles of various sizes prepared in various ways, and testing is performed on different cell lines, it is very difficult to generalize. The novelty and significance of our research is focused to the complex biological effects of silver and gold NPs prepared by the same method, have the same parameters and the same stabilizer. That is why we can compare the biological effects of pure nanometals themselves based on their chemical nature without the influence of other variable. Aim of our study therefore is to compare the cytotoxic effect of two types of noble metal NPs focusing on the mechanisms that contribute to cytotoxicity. The study was conducted on murine fibroblasts by selected common used tests. Each of these tests monitors the selected area related to toxicity and together provides a comprehensive view on the issue of interactions of nanoparticles and living cells.

Keywords: cytotoxicity, gold nanoparticles, mechanism of cytotoxicity, silver nanoparticles

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Authors: Christi Jackson, Chuka Onaga

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Introduction: We report a case of delayed diagnosis of extra-pulmonary INH-mono-resistant Tuberculosis (TB) in a South African patient with drug-resistant HIV. Case Presentation: A 36-year old male was initiated on 1st line (NNRTI-based) anti-retroviral therapy (ART) in September 2009 and switched to 2nd line (PI-based) ART in 2011, according to local guidelines. He was following up at the outpatient wellness unit of a public hospital, where he was diagnosed with Protease Inhibitor resistant HIV in March 2016. He had an HIV viral load (HIVVL) of 737000 copies/mL, CD4-count of 10 cells/µL and presented with complaints of productive cough, weight loss, chronic diarrhoea and a septic buttock wound. Several investigations were done on sputum, stool and pus samples but all were negative for TB. The patient was treated with antibiotics and the cough and the buttock wound improved. He was subsequently started on a 3rd-line ART regimen of Darunavir, Ritonavir, Etravirine, Raltegravir, Tenofovir and Emtricitabine in May 2016. He continued losing weight, became too weak to stand unsupported and started complaining of abdominal pain. Further investigations were done in September 2016, including a urine specimen for Line Probe Assay (LPA), which showed M. tuberculosis sensitive to Rifampicin but resistant to INH. A lymph node biopsy also showed histological confirmation of TB. Management and outcome: He was started on Rifabutin, Pyrazinamide and Ethambutol in September 2016, and Etravirine was discontinued. After 6 months on ART and 2 months on TB treatment, his HIVVL had dropped to 286 copies/mL, CD4 improved to 179 cells/µL and he showed clinical improvement. Pharmacy supply of his individualised drugs was unreliable and presented some challenges to continuity of treatment. He successfully completed his treatment in June 2017 while still maintaining virological suppression. Discussion: Several laboratory-related factors delayed the diagnosis of TB, including the unavailability of urine-lipoarabinomannan (LAM) and urine-GeneXpert (GXP) tests at this facility. Once the diagnosis was made, it presented a treatment dilemma due to the expected drug-drug interactions between his 3rd-line ART regimen and his INH-resistant TB regimen, and specialist input was required. Conclusion: TB is more difficult to diagnose in patients with severe immunosuppression, therefore additional tests like urine-LAM and urine-GXP can be helpful in expediting the diagnosis in these cases. Patients with non-standard drug regimens should always be discussed with a specialist in order to avoid potentially harmful drug-drug interactions.

Keywords: drug-resistance, HIV, line probe assay, tuberculosis

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Authors: Johnstone Walubengo Wangusi

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Geotechnical engineering is a multidisciplinary field that encompasses the study of soil, rock, and groundwater properties and their interactions with civil engineering structures. This research paper provides an in-depth overview of geotechnical engineering, covering its fundamental principles, applications in civil infrastructure projects, and the challenges faced by practitioners in the field. Through a comprehensive examination of soil mechanics, foundation design, slope stability analysis, and geotechnical site investigation techniques, this paper aims to highlight the importance of geotechnical engineering in ensuring the safety, stability, and sustainability of infrastructure development. Additionally, it discusses emerging trends, innovative technologies, and future directions in geotechnical engineering research and practice.

Keywords: sustainable geotechnical engineering solutions, education and training for future generations geotechnical engineers, integration of geotechnical engineering and structural engineering, use of AI in geotechnical engineering modelling

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Authors: Rajkumar Ghosh

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Fly ash, a byproduct of coal combustion, has become a prevalent environmental concern due to its potential impact on both groundwater quality and local climate change. This study aims to provide an in-depth analysis of the various mechanisms through which fly ash contaminates groundwater, as well as the possible consequences of this contamination on local climate change. The presence of fly ash in groundwater not only poses a risk to human health but also has the potential to influence local climate change through complex interactions. Although fly ash has various applications in construction and other industries, improper disposal and lack of containment measures have led to its infiltration into groundwater systems. Through a comprehensive review of existing literature and case studies, the interactions between fly ash and groundwater systems, assess the effects on hydrology, and discuss the implications for the broader climate. This section reviews the pathways through which fly ash enters groundwater, including leaching from disposal sites, infiltration through soil, and migration from surface water bodies. The physical and chemical characteristics of fly ash that contribute to its mobility and persistence in groundwater. The introduction of fly ash into groundwater can alter its chemical composition, leading to an increase in the concentration of heavy metals, metalloids, and other potentially toxic elements. The mechanisms of contaminant transport and highlight the potential risks to human health and ecosystems. Fly ash contamination in groundwater may influence the hydrological cycle through changes in groundwater recharge, discharge, and flow dynamics. This section examines the implications of altered hydrology on local water availability, aquatic habitats, and overall ecosystem health. The presence of fly ash in groundwater may have direct and indirect effects on local climate change. The role of fly ash as a potent greenhouse gas absorber and its contribution to radiative forcing. Additionally, investigation of the possible feedback mechanisms between groundwater contamination and climate change, such as altered vegetation patterns and changes in local temperature and precipitation patterns. In this section, potential mitigation and remediation techniques to minimize fly ash contamination in groundwater are analyzed. These may include improved waste management practices, engineered barriers, groundwater remediation technologies, and sustainable fly ash utilization. This paper highlights the critical link between fly ash contamination in groundwater and its potential contribution to local climate change. It emphasizes the importance of addressing this issue promptly through a combination of preventive measures, effective management strategies, and continuous monitoring. By understanding the interconnections between fly ash contamination, groundwater quality, and local climate, towards creating a more resilient and sustainable environment for future generations. The findings of this research can assist policymakers and environmental managers in formulating sustainable strategies to mitigate fly ash contamination and minimize its contribution to climate change.

Keywords: groundwater, climate, sustainable environment, fly ash contamination

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Authors: Jongwan Kim

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Human Computer Interaction (HCI) is a subject covering the study, plan, and design of interactions between humans and computers. The prevalent use of digital mobile devices is increasing the need for education and research on HCI. This work is focused on a new education method geared towards reducing errors while developing application programs that incorporate role-changing brainstorming techniques during HCI design process. The proposed method has been applied to a capstone design course in the last spring semester. Students discovered some examples about UI design improvement and their error discovering and reducing capability was promoted. An UI design improvement, PC voice control for people with disabilities as an assistive technology examplar, will be presented. The improvement of these students' design ability will be helpful to the real field work.

Keywords: HCI, design process, error reducing education, role-changing brainstorming, assistive technology

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Authors: Winnie Wing Mui So, Yu Chen

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This study investigated primary school teachers’ and students’ perceptions of science learning in an e-learning environment. This study used a multiple case study design and involved eight science teachers and their students from four Hong Kong primary schools. The science topics taught included ‘season and weather’ ‘force and movement’, ‘solar and lunar eclipse’ and ‘living things and habitats’. Data were collected through lesson observations, interviews with teachers, and interviews with students. Results revealed some differences between the teachers’ and the students’ perceptions regarding the usefulness of e-learning resources, the organization of student-centred activities, and the impact on engagement and interactions in lessons. The findings have implications for the more effective creation of e-learning environments for science teaching and learning in primary schools.

Keywords: e-learning, science education, teacher' and students' perceptions, primary schools

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Authors: Alireza Rezagholilou

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Moisture susceptibility of bituminous mixes directly affect the stripping of asphalt layers. The majority of relevant test methods are mechanical methods with low repeatability and consistency of results. Thus, this research aims to evaluate the physicochemical interactions of bitumen and aggregates based on the wettability concept. As such, the surface energies of components at the interface are measured by contact angle method. That gives an opportunity to investigate the adhesion properties of multiple mineral fillers at various percentages to explore the best dosage in the mix. Three types of fillers, such as hydrated lime, ground lime and rock powder, are incorporated into the bitumen mix for a series of sessile drop tests for both aggregates and binders. Results show the variation of adhesion properties versus filler (%).

Keywords: adhesion, contact angle, filler, surface energy, moisture susceptibility

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Authors: Asmaa M. Fahim

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In this investigation, the (E)-2-cyano-3-(dimethylamino)-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acrylam-ide (4) which used TAM as a template which interacts with Methacrylic Acid (MAA) monomer, in the presence of CH₃CN as progen. The TAM-MMA complex interactions are dependent on stable hydrogen bonding interaction between the carboxylic acid group of TAM(Template) and the hydroxyl group of MMA(methyl methacrylate) with minimal interference of porogen CH₃CN. The physical computational studies were used to optimize their structures and frequency calculations. The binding energies between TAM with different monomers showed the most stable molar ratio of 1:4, which was confirmed through experimental analysis. The optimized polymers were investigated in industrial applications.

Keywords: molecular imprinted polymer, computational studies, SEM, spectral analysis, industrial applications

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Authors: Metin Kömsöken, Ayşe Güneş Tanır, Onur Karaman

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Usage of high energy charged particles for diagnosis and treatment has been widespread in medicine. The main purpose is to investigate that Bremsstrahlung which occurs by tissue interactions with charged particles should not be neglected. Nuclear stopping power (Bremsstrahlung) was calculated for lung, brain, skin, muscle, bone (cortical) and water targets for the energies of electrons obtained from LINAC used in radiotherapy and of β+ sources used in positron emission tomography (PET). These calculations were done by using the four different analytical functions including classical Bethe-Bloch, Tsoulfanidis, modified Bethe-Bloch and modified Tsoulfanidis equations. It was concluded that obtained results were compatible with that of National Institute of Standards and Technology (NIST-ESTAR).

Keywords: β- emitting source, bremsstrahlung, therapeutic radionuclides, LINAC

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Authors: Rachid Fermous, Rima Mebrek

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Plasma expansion is an important physical process that takes place in laser interactions with solid targets. Within a self-similar model for the hydrodynamic multi-fluid equations, we investigated the expansion of dense plasma. The weakly relativistic electrons are produced by ultra-intense laser pulses, while ions are supposed to be in a non-relativistic regime. It is shown that dense plasma expansion is found to be governed mainly by quantum contributions in the fluid equations that originate from the degenerate pressure in addition to the nonlinear contributions from exchange and correlation potentials. The quantum degeneracy parameter profile provides clues to set the limit between under-dense and dense relativistic plasma expansions at a given density and temperature.

Keywords: plasma expansion, quantum degeneracy, weakly relativistic, under-dense plasma

Procedia PDF Downloads 54