Search results for: transition pathways

Authors: Emily Gould, Walter Wehremeyer, David Greaves, Rodney Turtle

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This paper considers current thinking on the pathway for electric vehicles, identifying the development blocks of alternative innovation within the market and analyse technological lock-in. The relationship between transition pathways and technological lock-in is largely under-researched particularly in the field of e-mobility. This paper is based on a study with three commercial-urban fleets that examines strategic decisions in new technology adaption alongside vehicle procurement and driver perspective. The paper will analyse the fleet’s decision matrix upon electric vehicles and seek to understand the influence of company culture, strategy and technology applicability, within the context of transition pathways.

Keywords: electric vehicles, fleets, path dependencies, transition pathways

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Authors: Rayenne Djemil

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The mechanism of oxidation reaction of linoleic acid C18: 2 (9 cis12) by singlet oxygen 1O2 were theoretically investigated via using quantum chemical methods. We explored the four reaction pathways at PM3, Hartree-Fock HF and, B3LYP functional associated with the base 6-31G (d) level. The results are in favor of the first and the last reaction ways. The transition states were found by QST3 method. Thus the pathways between the transition state structures and their corresponding minima have been identified by the IRC calculations. The thermodynamic study showed that the four ways of oxidation of linoleic acid are spontaneous, exothermic and, the enthalpy values confirm that conjugate hydroperoxydes are the most favorable products.

Keywords: echanism, quantum mechanics, oxidation, linoleic acid H

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Authors: Alexander de Tomás, Miquel Sierra, Stefan Pfenninger, Francesco Lombardi, Ines Campos, Cristina Madrid

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Environmental parameters are key in the definition of sustainable energy systems yet excluded from most energy system optimization models. Still, decision-making may be misleading without considering them. Environmental analyses of the energy transition are a key part of industrial ecology but often are performed without any input from the users of the information. This work assesses the systemic impacts of energy transition pathways in Portugal. Using the Calliope energy modeling framework, 250+ optimized energy system pathways are generated. A Delphi study helps to identify the relevant criteria for the stakeholders as regards the environmental assessment, which is performed with ENBIOS, a python package that integrates life cycle assessment (LCA) with a metabolic analysis based on complex relations. Furthermore, this study focuses on how the uncertainty propagates through the model’s consortium. With the aim of doing so, a soft link between the Calliope/ENBIOS cascade and Brightway’s data capabilities is built to perform Monte Carlo simulations. These findings highlight the relevance of including uncertainty analysis as a range of values rather than informing energy transition results with a single value.

Keywords: energy transition, energy modeling, uncertainty, sustainability

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Authors: Ruqia Nazir, Robin Perutz

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Collision-induced dissociation (CID) can be used to study the intrinsic properties of ions in the gas phase.1 Decay pathways of transition metal difluoride complexes of titanium, zirconium, hafnium, and ruthenium were studied by CID in an ESI-Ion trap mass spectrometer. Furthermore, the decay pathways of multiply charged anions (MCAs) of titanium and zirconium were also studied. The CID results are illustrated by the behaviour of (Cp*)₂TiF₂, which initially forms the ions [M-F-]⁺, [M+Na]⁺, and [M+K]⁺. The [(Cp*₂)TiF⁺ ion decays on resonant excitation to lose HF forming [Cp*(C₅Me₄CH₂)Ti]⁺ (Figure). The other major ion, [(Cp*)₂TiF₂+Na]⁺, decays on resonant excitation with production of [(Cp*)₂TiF₂]⁺ and [C₅Me₄CH₂]⁺. We also report the behaviour of Cp₂MF₂ (M = Zr, Hf) and Ru(PMe₃)₄F₂. The decay pathway of the multiply charged anions (MCAs), notably TiF₆²⁻ and ZrF₆²⁻ was concluded to be ionic fragmentation with loss of F⁻ rather than electron detachment.

Keywords: collision induced dissociation, transition metal difluoride comolexes, multiply charged anions, mass spectrometry

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Authors: Huilan Yao, Huaixin Zhang

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Simulations of the transition flow of model propellers are important for predicting hydrodynamic performance and studying scale effects. In this paper, the transition flow of a model propeller under different loadings are simulated using a transition model provided by STAR-CCM+, and the influence of turbulence intensity (TI) on the transition, especially friction and pressure components of propeller performance, was studied. Before that, the transition model was applied to simulate the transition flow of a flat plate and an airfoil. Predicted transitions agree well with experimental results. Then, the transition model was applied for propeller simulations in open water, and the influence of TI was studied. Under the heavy and moderate loadings, thrust and torque of the propeller predicted by the transition model (different TI) and two turbulence models are very close and agree well with measurements. However, under the light loading, only the transition model with low TI predicts the most accurate results. Above all, the friction components of propeller performance predicted by the transition model with different TI have obvious difference.

Keywords: transition flow, model propellers, hydrodynamic performance, numerical simulation

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Authors: Abderahman Efhialelbum

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The period since the fall of the Berlin Wall on November 9, 1989, and the collapse of the former Soviet Union in December 1985 has seen a major change in the economies and labour markets of Eastern Europe. The events also had reverberating effects across Asia and South America and parts of Africa, including Libya. This article examines the typologies and the models of transition economies. Also, it sheds light on the Libyan transition in particular and the impact of Qadhafi’s regime on the transition process. Finally, it illustrates how the Libyan transition process followed the trajectory of other countries using economic indicators such as free trade, property rights, and inflation.

Keywords: transition, economy, typology, model, Libya

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Authors: Han Bai, Tong Zhang, Lemei Yu, Doudou Xie, Liang Zhao

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Road transition design on freeway tunnel entrance and exit is one vital factor in realizing smooth transition and improving traveling safety for vehicles. The goal of this research is to develop a horizontal road transition design tool that considers the transition technology of traffic capacity consistency to explore its accommodation mechanism. The influencing factors of capacity are synthesized and a modified capacity calculation model focusing on the influence of road width and lateral clearance is developed based on the VISSIM simulation to calculate the width of road transition sections. To keep the traffic capacity consistency, the right side of the transition section of the tunnel entrance and exit is divided into three parts: front arc, an intermediate transition section, and end arc; an optimization design on each transition part is conducted to improve the capacity stability and horizontal alignment transition. A case study on the Panlong Tunnel in Ji-Qing freeway illustrates the application of the tool.

Keywords: traffic safety, road transition, freeway tunnel, traffic capacity

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Authors: Zaw Min Tun

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The paper focuses on the spacecraft’s trajectory transition from interplanetary hyperbolic orbit to the planet’s orbit using the aerobraking in the atmosphere of the planet. A considerable mass of fuel is consumed during the spacecraft transition from the planet’s gravitation assist trajectory into the planet’s satellite orbit. To reduce the fuel consumption in this transition need to slow down the spacecraft’s velocity in the planet’s atmosphere and reduce its orbital transition time. The paper is devoted to the use of the planet’s atmosphere for slowing down the spacecraft during its transition into the satellite orbit with uncertain atmospheric parameters. To reduce the orbital transition time of the spacecraft is controlled by the change of attack angles’ values at the aerodynamic deceleration path and adjusting the minimum flight altitude of the spacecraft at the pericenter of the planet’s upper atmosphere.

Keywords: aerobraking, atmosphere of the planet, orbital transition time, Spacecraft’s trajectory

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Authors: Manish Khanra, Shashank Prabhu

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The decarbonization of hard-to-abate sectors is currently high on the agenda in the EU and its member states, as these sectors have substantial shares in overall GHG emissions while it is facing serious challenges to decarbonize. In particular, the aviation sector accounts for 2.8% of global anthropogenic CO₂ emissions. These emissions are anticipated to grow dramatically unless immediate mitigating efforts are implemented. Hydrogen and its derivatives based on renewable electricity can have a key role in the transition towards CO₂-neutral flights. The substantial shares of energy carriers in the form of drop-in fuel, direct combustion and Hydrogen-to-Electric are promising in most scenarios towards 2050. For creating appropriate policies to ramp up the production and utilisation of hydrogen commodities in the German aviation sector, a detailed analysis of the spatial distribution of supply-demand sites is essential. The objective of this research work is to assess the demand for hydrogen-based alternative fuels in the German aviation sector to achieve the perceived goal of the ‘Net Zero’ scenario by 2050. Here, the analysis of the technological pathways for the production and utilisation of these fuels in various aircraft options is conducted for reaching mitigation targets. Our method is based on data-driven bottom-up assessment, considering production and demand sites and their spatial distribution. The resulting energy demand and its spatial distribution with consideration of technology diffusion lead to a possible transition pathway of the aviation sector to meet short-term and long-term mitigation targets. Additionally, to achieve mitigation targets in this sector, costs and policy aspects are discussed, which would support decision-makers from airline industries, policymakers and the producers of energy commodities.

Keywords: the aviation sector, hard-to-abate sectors, hydrogen demand, alternative fuels, technological pathways, data-driven approach

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Authors: Jeisson Alejandro Triana, Maria Fernanda Quiceno Vallejo, Patricia del Portillo, Juan Manuel Anzola

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Most of the known antimicrobials so far discovered are secondary metabolites. The potential for new natural products of this category increases as new microbial genomes and metagenomes are being sequenced. Despite the advances, there is no systematic way to interrogate metagenomic clones for their potential to contain clusters of genes related to these pathways. Here we analyzed 52 biosynthetic pathways from the AntiSMASH database at the protein domain level in order to identify domains of high specificity and sensitivity with respect to specific biosynthetic pathways. These domains turned out to have various degrees of divergence at the DNA level. We propose PCR assays targetting such domains in-silico and corroborated one by Sanger sequencing.

Keywords: bioinformatic, anti smash, antibiotics, secondary metabolites, natural products, protein domains

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Authors: M. Dehestani, F. Kamali, M. Klantari Pour, L. Zeidabadi-Nejad

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Chemical bonding between polyethylene glycol (PEG) with pharmaceutical proteins called pegylation is one of the most effective methods of improving the pharmacological properties. The covalent attachment of polyethylene glycol (PEG) to proteins will increase their pharmacologic properties. For the formation of a combination of pegylated protein should first be activated PEG and connected to the protein. Interferons(IFNs) are a family of cytokines which show antiviral effects in front of the biological and are responsible for setting safety system. In this study, the nature and properties of the interaction between active positions of IFNs and polyethylene glycol have been investigated using molecular dynamics simulation. The main aspect of this theoretical work focuses on the achievement of valuable data on the reaction pathways of PEG-IFNs and the transition state energy. Our results provide a new perspective on the interactions, chemical properties and reaction pathways between IFNs and PEG.

Keywords: interaction, interferons, molecular dynamics simulation, polyethylene glycol

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Authors: Edina Koch, Péter Hudacsek

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In railways transition zone is present at the boundaries of zones with different stiffness. When a train rides from an embankment onto a stiff structure, such as a bridge, tunnel or culvert, an abrupt change in the support stiffness occurs possibly inducing differential settlements. This in long term can yield to the degradation of the tracks and foundations in the transition zones. A number of techniques have been proposed or implemented to provide gradual stiffness transition at the problem zones, such as methods to ensure gradually changing pad stiffness, application of long sleepers or installation of auxiliary rails in the transition zone. Aim of the research presented in this paper is to analyze the 3D and the dynamic effects induced by the passing train over an area where significant difference in the support stiffness exists. The effects were analyzed for different arrangements associated with certain differential settlement mitigation strategies of the transition zones.

Keywords: culvert, dynamic load, HS small model, railway transition zone

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Authors: Yuhang Wang

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As energy is vital to industrial productivity and human existence, ensuring energy security becomes a critical government responsibility. The Chinese government has implemented the energy transition to safeguard China’s energy security. Throughout this progression, the Chinese government has faced numerous obstacles. This article seeks to describe the causes of China’s energy transition barriers and the steps taken by the Chinese government to overcome them.

Keywords: energy transition, energy market, fragmentation, path dependency

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Authors: A. Ozel

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The ductile to brittle transition temperature is a very important criterion that is used for selection of materials in some applications, especially in low-temperature conditions. For that reason, in this study transition temperature of as-cast and austempered unalloyed ductile iron in the temperature interval from -60 to +100 degrees C have been investigated. The microstructures of samples were examined by light microscope. The impact energy values obtained from the experiments were found to depend on the austempering time and temperature.

Keywords: Austempered Ductile Iron (ADI), Charpy test, microstructure, transition temperature

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Authors: Hiroyuki Aoki

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The glass transition phenomenon has been extensively studied for a long time. The glass transition of polymer materials is assigned to the transition of the dynamics of the chain backbone segment. However, the detailed mechanism of the transition behavior of the segmental motion is still unclear. In the current work, the single molecule detection technique was employed to reveal the trajectory of the molecular motion of the single polymer chain. The center segment of poly(butyl methacrylate) chain was labeled by a perylenediimide dye molecule and observed by a highly sensitive fluorescence microscope in a defocus condition. The translational and rotational diffusion of the center segment in a single polymer chain was analyzed near the glass transition temperature. The direct observation of the individual polymer chains revealed the intermittent behavior of the segmental motion, indicating the spatial inhomogeneity.

Keywords: glass transition, molecular motion, polymer materials, single molecule

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Authors: Z. Abdessemed, N. Messaâdia, M. Houhamdi

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The PAH (Polycyclic Aromatic Hydrocarbons) represent a persistent source of pollution for oil field soils. Their degradation, essentially dominated by the aerobic bacterial and fungal flora, exhibits certain aspects for remediation of these soils microbial oxygenases have, as their substrates, a large range of PAH. The variety and the performance of these enzymes allow the initiation of the biodegradation of any PAH through many different metabolic pathways. These pathways are very important for the recycling of the PAH in the biosphere, where substances supposed indigestible by living organisms are rapidly transformed into simples compounds, directly assimilated by the intermediate metabolism of other microorganisms.

Keywords: polycyclic aromatic hydrocarbons, microbial oxygenases, biodegradation, metabolic pathways

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Authors: S. Bentata, W. Benstaali, A. Abbad, H. A. Bentounes, B. Bouadjemi

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The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Four 3D transition elements were used as a dopant: Cr, Mn, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced, on the contrary, transition elements showing delocalized quality such as Cr, and Co doped ZnSe might be promising candidates for application in spintronic.

Keywords: spin-up, spin-down, magnetic properties, transition metal, composite materials

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Authors: Md. Jahoor Alam

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Recent studies suggest that Glucose controls several lifesaving pathways. Glucose molecule is reported to be responsible for the production of ROS (reactive oxygen species). In the present work, a p53-MDM2-Glucose model is developed in order to study spatiotemporal properties of the p53 pathway. The systematic model is mathematically described. The model is numerically simulated using high computational facility. It is observed that the variation in glucose concentration level triggers the system at different states, namely, oscillation death (stabilized), sustain and damped oscillations which correspond to various cellular states. The transition of these states induced by glucose is phase transition-like behaviour. Further, the amplitude of p53 dynamics with the variation of glucose concentration level follows power law behaviour, As(k) ~ kϒ, where, ϒ is a constant. Further Stochastic approach is needed for understanding of realistic behaviour of the model. The present model predicts the variation of p53 states under the influence of glucose molecule which is also supported by experimental facts reported by various research articles.

Keywords: oscillation, temporal behavior, p53, glucose

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Authors: Sombol Mokhles

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This paper tries to show the prospects of utilising (big)data for enabling just the transition of diverse cities. Our key purpose is to offer a framework of applications and implications of utlising (big) data in comparing sustainability transitions across different cities. Relying on the cosmopolitan comparison, this paper explains the potential application of (big) data but also its limitations. The paper calls for adopting a data-driven and just perspective in including different cities around the world. Having a just and inclusive approach at the front and centre ensures a just transition with synergistic effects that leave nobody behind.

Keywords: big data, just sustainable transition, cosmopolitan city comparison, cities

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Authors: Madhu Sarwan, Ritu Dubey, Sadhna Singh

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We have investigated the structural phase transition from Zinc-Blende (ZB) to Rock-Salt (RS) structure of TlxGa1-xAs by using Interaction Potential Model (IPM). The IPM consists of Coulomb interaction, Three-Body Interaction (TBI), Van Der Wall (vdW) interaction and overlap repulsive short range interaction. The structural phase transition has been computed by using the vegard’s law. The volume collapse is also computed for this alloy. We have also investigated the second order elastic constants with composition for the alloy TlxGa1-xAs.

Keywords: III-V alloy, elastic moduli, phase transition, semiconductors

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Authors: Namrata Yaduvanshi, Shilpa Kapoor, Pooja Pawar, Sadhna Singh

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In the present paper, we have investigated the high-pressure structural phase transition and elastic properties of cerium mononitride. We studied theoretically the structural properties of this compound (CeN) by using the Improved Interaction Potential Model (IIPM) approach. This compound exhibits first order crystallographic phase transition from NaCl (B1) to tetragonal (BCT) phase at 37 GPa. The phase transition pressures and associated volume collapse obtained from present potential model (IIPM) show a good agreement with available theoretical data.

Keywords: phase transition, volume collapse, elastic constants, three body interaction

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Authors: Angela U. Makolo, Temitayo A. Olagunju

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The knowledge of signaling pathways is central to understanding the biological mechanisms of organisms since it has been identified that in eukaryotic organisms, the number of signaling pathways determines the number of ways the organism will react to external stimuli. Signaling pathways are studied using protein interaction networks constructed from protein-protein interaction data obtained using high throughput experimental procedures. However, these high throughput methods are known to produce very high rates of false positive and negative interactions. In order to construct a useful protein interaction network from this noisy data, computational methods are applied to validate the protein-protein interactions. In this study, a computational technique to identify signaling pathways from a protein interaction network constructed using validated protein-protein interaction data was designed. A weighted interaction graph of the Saccharomyces cerevisiae (Baker’s Yeast) organism using the proteins as the nodes and interactions between them as edges was constructed. The weights were obtained using Bayesian probabilistic network to estimate the posterior probability of interaction between two proteins given the gene expression measurement as biological evidence. Only interactions above a threshold were accepted for the network model. A pathway was formalized as a simple path in the interaction network from a starting protein and an ending protein of interest. We were able to identify some pathway segments, one of which is a segment of the pathway that signals the start of the process of meiosis in S. cerevisiae.

Keywords: Bayesian networks, protein interaction networks, Saccharomyces cerevisiae, signalling pathways

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Authors: Phimsupha Kokchang, Divine Ifransca Wijaya

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The energy transition is crucial for mitigating climate change and achieving sustainable development and resilience. As the energy transition advances, generation Z is entering the economic world and will soon be responsible for taking care of the environment. This study aims to investigate the factors influencing generation Z’s pro-environmental behavior to support the energy transition. The theory of planned behavior approach was combined with the pro-environmental behavior concept to examine generation Z’s support toward the energy transition through participating in activism, using energy from renewable sources, opting for energy-efficient utilities or vehicles, and influencing others. Data were collected through an online questionnaire of 400 respondents aged 18-26 living in Jakarta, Indonesia. Partial least square structural equation modeling (PLS-SEM) using SmartPLS 3.0 software was used to analyze the reliability and validity of the measurement model. The results show that attitude, subjective norms, and perceived behavior control positively correlate with generation Z’s pro-environmental behavior to support the energy transition. This finding could enhance understanding and provide insights to formulate effective strategies and policies to increase generation Z’s support towards the energy transition. This study contributes to the energy transition discussion as it is included in the Sustainable Development Goals, as well as pro-environmental behavior and theory of planned behavior literature.

Keywords: energy transition, pro-environmental behavior, theory of planned behavior, generation Z

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Authors: Hamza Javar Magnier, Robin Curtis

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There have been rapid advances in the upstream processing of protein therapeutics, which has shifted the bottleneck to downstream purification and formulation. Finding liquid formulations with shelf lives of up to two years is increasingly difficult for some of the newer therapeutics, which have been engineered for activity, but their formulations are often viscous, can phase separate, and have a high propensity for irreversible aggregation1. We explore means to develop improved predictive ability from a better understanding of how protein-protein interactions on formulation conditions (pH, ionic strength, buffer type, presence of excipients) and how these impact upon the initial steps in protein self-association and aggregation. In this work, we study the initial steps in the aggregation pathways using a minimal protein model based on square-well potentials and discontinuous molecular dynamics. The effect of model parameters, including range of interaction, stiffness, chain length, and chain sequence, implies that protein models fold according to various pathways. By reducing the range of interactions, the folding- and collapse- transition come together, and follow a single-step folding pathway from the denatured to the native state2. After parameterizing the model interaction-parameters, we developed an understanding of low-temperature conformational properties and fluctuations, and the correlation to the folding transition of proteins in isolation. The model fluctuations increase with temperature. We observe a low-temperature point, below which large fluctuations are frozen out. This implies that fluctuations at low-temperature can be correlated to the folding transition at the melting temperature. Because proteins “breath” at low temperatures, defining a native-state as a single structure with conserved contacts and a fixed three-dimensional structure is misleading. Rather, we introduce a new definition of a native-state ensemble based on our understanding of the core conservation, which takes into account the native fluctuations at low temperatures. This approach permits the study of a large range of length and time scales needed to link the molecular interactions to the macroscopically observed behaviour. In addition, these models studied are parameterized by fitting to experimentally observed protein-protein interactions characterized in terms of osmotic second virial coefficients.

Keywords: protein folding, native-ensemble, conformational fluctuation, aggregation

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Authors: Angelina Anani, Ignacio Ortiz Flores, Haitao Li

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The use of underground mining methods have increased significantly over the past decades. This increase has also been spared on by several mines transitioning from surface to underground mining. However, determining the transition depth can be a challenging task, especially when coupled with production schedule optimization. Several researchers have simplified the problem by excluding operational features relevant to production schedule optimization. Our research objective is to investigate the extent to which operational features of transition mines accounted for affect the optimal production schedule. We also provide a framework for factors to consider in production schedule optimization for transition mines. An integrated mixed-integer linear programming (MILP) model is developed that maximizes the NPV as a function of production schedule and transition depth. A case study is performed to validate the model, with a comparative sensitivity analysis to obtain operational insights.

Keywords: underground mining, transition mines, mixed-integer linear programming, production schedule

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Authors: Anita Jäger, Andrew Salazar, Jörg von Hagen, Harald Kolmar

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In the treatment of individuals with sensitive and psoriatic skin, several inflammation and itch-related molecular and cellular targets have been identified, but many of these have yet to be characterized. In this study, we present two potential targets in the skin that can be linked to the inflammation and itch cycle. 11ßHSD1 is the enzyme responsible for converting inactive cortisone to active cortisol used to transmit signals downstream. The activation of the receptor NK1R correlates with promoting inflammation and the perception of itch and pain in the skin. In this study, both targets have been investigated based on their involvement in inflammation. The role of both identified targets was characterized based on the secretion of inflammation cytokine- IL6, IL-8, and CCL2, as well as phosphorylation and signaling pathways. It was found that treating skin cells with molecules able to inhibit inflammatory pathways results in the reduction of inflammatory signaling molecules secreted by skin cells and increases their proliferative capacity. Therefore, these molecular targets and their associated pathways show therapeutic potential and can be mitigated via small molecules. This research can be used for further studies in inflammation and itch pathways and can help to treat pathological symptoms.

Keywords: inflammation, itch, signaling pathway, skin

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Authors: Hadda Krarcha, S. Messaasdi

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In order to investigate Hafnium transition metal alloys HfM (M= Co, Ir, Os,Pt, Rh, Ru) phase diagrams in the region of 50/50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the enthalpies of formation of HfM compounds at B2 (CsCl) structure type. The obtained enthalpies of formation are discussed and compared to some of the existing models and available experimental data.

Keywords: enthalpy of formation, transition metal, binarry compunds, hafnium

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Authors: Amal Ait El Djoudi

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A thermodynamical model of coexisting hadronic and quark–gluon plasma (QGP) phases is used to study the thermally driven deconfining phase transition occurring between the two phases. A color singlet partition function is calculated for the QGP phase with two massless quarks, as in our previous work, but now the finite extensions of the hadrons are taken into account in the equation of state of the hadronic phase. In the present work, the finite-size effects on the system are examined by probing the behavior of some thermodynamic quantities, called response functions, as order parameter, energy density and their derivatives, on a range of temperature around the transition at different volumes. It turns out that the finiteness of the system size has as effects the rounding of the transition and the smearing of all the singularities occurring in the thermodynamic limit, and the additional finite-size effect introduced by the requirement of exact color-singletness involves a shift of the transition point. This shift as well as the smearing of the transition region and the maxima of both susceptibility and specific heat show a scaling behavior with the volume characterized by scaling exponents. Another striking result is the large similarity noted between the behavior of these response functions and that of the cumulants of the probability density. This similarity is worked to try to extract information concerning the occurring phase transition.

Keywords: equation of state, thermodynamics, deconfining phase transition, quark–gluon plasma (QGP)

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Authors: Nikolay E. Dubinin

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Pair-interaction approximations allow to consider a different states of condensed matter from a single position. At the same time, description of an effective pair interaction in transition metal is a hard task since the d-electron contribution to the potential energy in this case is non-pairwise in principle. There are a number of models for transition-metal effective pair potentials. Here we use the Wills-Harrison (WH) approach to calculate pair potentials for Fe, Co, and Ni in crystalline, liquid, and nano states. Last is especially interesting since nano particles of pure transition metals immobilized on the dielectric matrices are widely used in different fields of advanced technologies: as carriers and transmitters of information, as an effective catalytic materials, etc. It is found that the minimum of the pair potential is deeper and oscillations are stronger in nano crystalline state in comparison with the liquid and crystalline states for all metals under consideration.

Keywords: effective pair potential, nanocrystalline state, transition metal, Wills-Harrison approach

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Authors: María Fernanda Quiceno Vallejo, Patricia del Portillo, María Mercedes Zambrano, Jeisson Alejandro Triana, Dayana Calderon, Juan Manuel Anzola

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Microorganisms from tropical ecosystems can be novel in terms of adaptations and conservation. Given the macrodiversity of Colombian ecosystems, it is possible that this diversity is also present in Colombian soils. Tropical soil bacteria could offer a potentially novel source of bioactive compounds. In this study we analyzed a metagenomic fosmid library constructed with tropical bacterial DNAs with the aim of understanding its underlying diversity and functional potential. 8640 clones from the fosmid library were sequenced by NANOPORE MiniOn technology, then analyzed with bioinformatic tools such as Prokka, AntiSMASH and Bagel4 in order to identify functional biosynthetic pathways in the sequences. The strains showed ample difference when it comes to biosynthetic pathways. In total we identified 4 pathways related to aryl polyene synthesis, 12 related to terpenes, 22 related to NRPs (Non ribosomal peptides), 11 related PKs (Polyketide synthases) and 7 related to RiPPs (bacteriocins). We designed primers for the metagenomic clones with the most BGCs (sample 6 and sample 2). Results show the biotechnological / pharmacological potential of tropical ecosystems. Overall, this work provides an overview of the genomic and functional potential of Colombian soil and sets the groundwork for additional exploration of tropical metagenomic sequencing.

Keywords: bioactives, biosyntethic pathways, bioinformatic, bacterial gene clusters, secondary metabolites

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