Search results for: binding energy measurement

Authors: Ashrafosadat Mousavi Laer, Elaheh Moravej

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The art of binding was simple and elementary at the beginning of Islam. This art thrived gradually and continued its development as an independent art. Identification of the binding techniques and used materials in covers and investigation of the arrays give us indexes for the better identification of different doctrines and methods of that time. The catalogers of the manuscripts usually pay attention to four items: gender, color, art elegances, injury, and exquisiteness of the cover. The criterion for classification of the covers is their art nature and gender. 15th century AD (9th century AH) was the period of the binding art development in which the most beautiful covers were produced by the so-called method of ‘burning’. At 16th century AD (10th century AH), in Safavid era, art changed completely and a fundamental evolution occurred in the technique and method of binding. The greatest change in this art was the extensive use of stamp that was made mostly of steel and copper. Theses stamps were presses against leather. These covers were called ‘beat’. In this paper, writing and bookbinding of about 32 Shahnamehs of Safavid era available in the Iranian libraries and museums are studied. An analytical-statistical study shows that four methods have been used including beat, burning, mosaic, and oily. 69 percent of the covers of these copies are cardboards with a leathery coating (goatskin) and have been produced by burning and beat methods. Its reasons are that these two methods have been common methods in Safavid era and performing them was only feasible on leather and the most desirable and commonly used leather of that time was goatskin which was the best option for cover legend durability and preserving the book and it was more durable because it had been made of goat skin. In addition, it had prepared a suitable opportunity for the binding artist’s creativity and innovation.

Keywords: Shahnameh, Safavid era, bookbinding, beat cover, burning cover

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Authors: N. Zandi, M. Sitarz, J. Jastrzebski, M. Vagheian, J. Choinski, A. Stolarz, A. Trzcinska

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¹³⁵La with the half-life of 19.5 h can be considered as a good candidate for Auger therapy. ¹³⁵La decays almost 100% by electron capture to the stable ¹³⁵Ba. In this study, all important possible reactions leading to ¹³⁵La production are investigated in details, and the corresponding theoretical yield for each reaction using the Monte-Carlo method (MCNPX code) are presented. Among them, the best reaction based on the cost-effectiveness and production yield regarding Poland facilities equipped with medical cyclotron has been selected. ¹³⁵La is produced using 16.5 MeV proton beam of general electric PET trace cyclotron through the ¹³⁵Ba(p,n)¹³⁵La reaction. Moreover, for a consistent facilitating comparison between the theoretical calculations and the experimental measurements, the beam current and also the proton beam energy is measured experimentally. Then, the obtained proton energy is considered as the entrance energy for the theoretical calculations. The production yield finally is measured and compared with the results obtained using the MCNPX code. The results show the experimental measurement and the theoretical calculations are in good agreement.

Keywords: efficient ¹³⁵La production, proton cyclotron energy measurement, MCNPX code, theoretical and experimental production yield

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Authors: Yudhitya Kusumawati, Yuki Mitsuya, Tomooki Shiba, Mitsuru Uesaka

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After the Fukushima Daiichi nuclear power reactor incident, there are a lot of unaccountable nuclear fuel debris in the reactor core area, which is subject to safeguard and criticality safety. Before the actual precise analysis is performed, preliminary on-site screening and mapping of nuclear debris activity need to be performed to provide a reliable data on the nuclear debris mass-extraction planning. Through a collaboration project with Japan Atomic Energy Agency, an on-site nuclear debris screening system by using dual energy X-Ray inspection and neutron energy resonance analysis has been established. By using the compact and mobile pulsed neutron source constructed from 3.95 MeV X-Band electron linac, coupled with Tungsten as electron-to-photon converter and Beryllium as a photon-to-neutron converter, short-distance neutron Time of Flight measurement can be performed. Experiment result shows this system can measure neutron energy spectrum up to 100 eV range with only 2.5 meters Time of Flightpath in regards to the X-Band accelerator’s short pulse. With this, on-site neutron Time of Flight measurement can be used to identify the nuclear debris isotope contents through Neutron Resonance Transmission Analysis (NRTA). Some preliminary NRTA experiments have been done with Tungsten sample as dummy nuclear debris material, which isotopes Tungsten-186 has close energy absorption value with Uranium-238 (15 eV). The results obtained shows that this system can detect energy absorption in the resonance neutron area within 1-100 eV. It can also detect multiple elements in a material at once with the experiment using a combined sample of Indium, Tantalum, and silver makes it feasible to identify debris containing mixed material. This compact neutron Time of Flight measurement system is a great complementary for dual energy X-Ray Computed Tomography (CT) method that can identify atomic number quantitatively but with 1-mm spatial resolution and high error bar. The combination of these two measurement methods will able to perform on-site nuclear debris screening at Fukushima Daiichi reactor core area, providing the data for nuclear debris activity mapping.

Keywords: neutron source, neutron resonance, nuclear debris, time of flight

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Authors: Desmond Agbolade Ademola

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This work aimed to introduce a theory, called Guided Energy Theory of a particle that answered questions that arise from quantum foundation, quantum mechanics theory, and interpretation such as: what is nature of wavefunction? Is mathematical formalism of wavefunction correct? Does wavefunction collapse during measurement? Do quantum physical entanglement and many world interpretations really exist? In addition, is there uncertainty in the physical reality of our nature as being concluded in the Quantum theory? We have been able to show by the fundamental analysis presented in this work that the way quantum mechanics theory, and interpretation describes nature is not correlated with physical reality. Because, we discovered amongst others that, (1) Guided energy theory of a particle fundamentally provides complete physical observable series of quantized measurement of a particle momentum, force, energy e.t.c. in a given distance and time.In contrast, quantum mechanics wavefunction describes that nature has inherited probabilistic and indeterministic physical quantities, resulting in unobservable physical quantities that lead to many worldinterpretation.(2) Guided energy theory of a particle fundamentally predicts that it is mathematically possible to determine precise quantized measurementof position and momentum of a particle simultaneously. Because, there is no uncertainty in nature; nature however naturally guides itself against uncertainty. Contrary to the conclusion in quantum mechanics theory that, it is mathematically impossible to determine the position and the momentum of a particle simultaneously. Furthermore, we have been able to show by this theory that, it is mathematically possible to determine quantized measurement of force acting on a particle simultaneously, which is not possible on the premise of quantum mechanics theory. (3) It is evidently shown by our theory that, guided energy does not collapse, only describes the lopsided nature of a particle behavior in motion. This pretty offers us insight on gradual process of engagement - convergence and disengagement – divergence of guided energy holders which further highlight the picture how wave – like behavior return to particle-like behavior and how particle – like behavior return to wave – like behavior respectively. This further proves that the particles’ behavior in motion is oscillatory in nature. The mathematical formalism of Guided energy theory shows that nature is certainty whereas the mathematical formalism of Quantum mechanics theory shows that nature is absolutely probabilistics. In addition, the nature of wavefunction is the guided energy of the wave. In conclusion, the fundamental mathematical formalism of Quantum mechanics theory is wrong.

Keywords: momentum, physical entanglement, wavefunction, uncertainty

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Authors: Sonam Kumari

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Tuberculosis is the deadliest disease worldwide. Millions of people lose their lives every year due to this disease. It has turned lethal due to the erratic nature of its causative organism, Mycobacterium tuberculosis (Mtb). Mtb tends to enter into an inactive, dormant state and emerge to replicating state upon encountering favorable conditions. The mechanism by which Mtb switches from the dormant state to the replicative form is still poorly characterized. Proteome studies have given us an insight into the role of certain proteins in giving stupendous virulence to Mtb, but numerous dotsremain unconnected and unaccounted. The WhiB family of proteins is one such protein that is associated with developmental processes in actinomycetes. Mtb has seven such proteins (WhiB1 to WhiB7). WhiB proteins are transcriptional regulators; they regulate various essential genes of Mtbby binding to their promoter DNA. Biophysical parameters of the effect of DNA binding on WhiB proteins has not yet been appropriately characterized. Interaction with DNA induces conformational changes in the WhiB proteins, confirmed by steady-state fluorescence and circular dichroism spectroscopy. ITC has deduced thermodynamic parameters and the binding affinity of the interaction. Since these transcription factors are highly unstable in vitro, their stability and solubility were enhanced by the co-expression of molecular chaperones. The present study findings help determine the conditions under which the WhiB proteins interact with their interacting partner and the factors that influence their binding affinity. This is crucial in understanding their role in regulating gene expression in Mtbandin targeting WhiB proteins as a drug target to cure TB.

Keywords: mycobacterium tuberculosis, TB, whiB proteins, ITC

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Authors: Lennon Furtado, Sandro Oliveira

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The importance of an effective measurement program lies in the ability to control and predict what can be measured. Thus, the measurement program has the capacity to provide bases in decision-making to support the interests of an organization. Therefore, it is only possible to apply for an effective measurement program with a team of software engineers well trained in the measurement area. However, the literature indicates that are few computer science courses that have in their program the teaching of the software measurement process. And even these, generally present only basic theoretical concepts of said process and little or no measurement in practice, which results in the student's lack of motivation to learn the measurement process. In this context, according to some experts in software process improvements, one of the most used approaches to maintaining the motivation and commitment to software process improvements program is the use of the gamification. Therefore, this paper aims to present a proposal of teaching the measurement process by gamification. Which seeks to improve student motivation and performance in the assimilation of tasks related to software measurement, by incorporating elements of games into the practice of measurement process, making it more attractive for learning. And as a way of validating the proposal will be made a comparison between two distinct groups of 20 students of Software Quality class, a control group, and an experiment group. The control group will be the students that will not make use of the gamification proposal to learn software measurement process, while the experiment group, will be the students that will make use of the gamification proposal to learn software measurement process. Thus, this paper will analyze the objective and subjective results of each group. And as objective result will be analyzed the student grade reached at the end of the course, and as subjective results will be analyzed a post-course questionnaire with the opinion of each student about the teaching method. Finally, this paper aims to prove or refute the following hypothesis: If the gamification proposal to teach software measurement process does appropriate motivate the student, in order to attribute the necessary competence to the practical application of the measurement process.

Keywords: education, gamification, software measurement process, software engineering

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Authors: Anjali Verma, Mahesh Pal, Veena Pande, Dalip Kumar Upreti

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The present study is carried out to explore the anti-hyperglycemic activity of Leucas cephalotes plant parts. A fruit, leaves, stems, and roots part of the Leucas cephalotes has been extracted in ethanol and have been evaluated for anti-hyperglycemic activity. The present study indicated that, ethanolic extract of fruit and leaves have shown significant α- amylase inhibitory activity with IC50 value of 92.86 ± 0.89 μg/mL and 98.09 ± 0.69 μg/mL respectively. Two known compounds β-sitosterol and lupeol were isolated from ethanolic extract of L. cephalotes leaves and were subjected to anti-hyperglycemic activity. Lupeol shows the best activity with IC50 55.73 ± 0.47 μg/mL and the results were verified by docking study of these compounds with mammalian α-amylase was carried out on its active site. It was concluded from the study that β-sitosterol and lupeol form one H-bond interactions with the active site residues either Asp212 or Thr21. The estimated free energy binding of β-sitosterol was found to be -9.47 kcal mol-1 with an estimated inhibition constant (Ki) of 558.94 nmol whereas the estimated free energy binding of lupeol was -11.73 kcal mol-1 with an estimated inhibition constant (Ki) of 476.71pmmol. The present study clearly showed that lupeol is more potent in comparison to β-sitosterol. The study indicates that L. cephalotes have significant potential to inhibit α-amylase enzyme.

Keywords: alpha-amylase, beta-sitosterol, hyperglycemia, lupeol

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Authors: Martin Kendra, Tomas Skrucany, Jozef Gnap, Jan Ponicky

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Paper deals with the modeling and simulation of energy consumption and GHG production of two different modes of regional passenger transport – road and railway. These two transport modes use the same type of fuel – diesel. Modeling and simulation of the energy consumption in transport is often used due to calculation satisfactory accuracy and cost efficiency. Paper deals with the calculation based on EN standards and information collected from technical information from vehicle producers and characteristics of tracks. Calculation included maximal theoretical capacity of bus and train and real passenger’s measurement from operation. Final energy consumption and GHG production is calculated by using software simulation. In evaluation of the simulation is used system ‘well to wheel’.

Keywords: bus, consumption energy, GHG, production, simulation, train

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Authors: A.Beril Tugrul, Selahattin Cimen

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Dependency of humanity on the energy is ever-increasing today and the energy policies are reaching undeniable and un-ignorable dimensions steering the political events as well. Therefore, energy has the highest priority for Turkey like any other country. In this study, the energy supply security for Turkey evaluated according to the strategic criteria of energy policy. Under these circumstances, different alternatives are described and assessed with in terms of the energy expansion of Turkey. With this study, different opportunities in the energy expansion of Turkey is clarified and emphasized.

Keywords: energy policy, energy strategy, future projection, Turkey

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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: Ka-Yan Yim, Chi-Wai Kan

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This paper conducts a comparison study using KES-FB and PhabrOmeter to measure 58 selected warp knitted fabric hand properties. Fabric samples were selected and measured by both KES-FB and PhabrOmeter. Results show differences between these two measurement methods. Smoothness and stiffness values obtained by KES-FB were found significant correlated (p value = 0.003 and 0.022) to the PhabrOmeter results while softness values between two measurement methods did not show significant correlation (p value = 0.828). Disagreements among these two measurement methods imply limitations on different mechanism principles when facing warp knitted fabrics. Subjective measurement methods and further studies are suggested in order to ascertain deeper investigation on the mechanisms of fabric hand perceptions.

Keywords: fabric hand, fabric objective measurement, KES-FB, PhabrOmeter

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Authors: Yingqian Chen, Sergei Manzhos

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Organic electrodes are a way to achieve high rate (high power) and environment-friendly batteries. We present a computational density functional theory study of Li and Na storage in tetracyanoethylene based molecular and crystalline materials. Up to five Li and Na atoms can be stored on TCNE chemisorbed on doped graphene (corresponding to ~1000 mAh/gTCNE), with binding energies stronger than cohesive energies of the Li and Na metals by 1-2 eV. TCNE has been experimentally shown to form a crystalline material with Li with stoichiometry Li-TCNE. We confirm this computationally and also predict that a similar crystal based of Na-TCNE is also stable. These crystalline materials have well defined channels for facile Li or Na ion insertion and diffusion. Specifically, Li and Na binding energies in Li-TCNE and Na-TCNE crystals are about 1.5 eV and stronger than the cohesive energy of Li and Na, respectively. TCNE immobilized on conducting graphene-based substrates and Li/Na-TCNE crystals could therefore become efficient anode materials for organic Li and Na ion batteries, with which it should also be possible to avoid reduction of common battery electrolytes.

Keywords: organic ion batteries, tetracyanoethylene, cohesive energies, electrolytes

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Authors: Prasanna Ramachandran, Kareem Graham, Helena Kiefel, Sunit Jain, Todd DeSantis

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Microbes that reside inside the mammalian GI tract, commonly referred to as the gut microbiome, have been shown to have therapeutic effects in animal models of disease. We hypothesize that specific proteins produced by these microbes are responsible for this activity and may be used directly as therapeutics. To speed up the discovery of these key proteins from the big-data metagenomics, we have applied machine learning techniques. Using amino acid sequences of known epitopes and their corresponding binding partners, protein interaction descriptors (PID) were calculated, making a positive interaction set. A negative interaction dataset was calculated using sequences of proteins known not to interact with these same binding partners. Using Random Forest and positive and negative PID, a machine learning model was trained and used to predict interacting versus non-interacting proteins. Furthermore, the continuous variable, cosine similarity in the interaction descriptors was used to rank bacterial therapeutic candidates. Laboratory binding assays were conducted to test the candidates for their potential as therapeutics. Results from binding assays reveal the accuracy of the machine learning prediction and are subsequently used to further improve the model.

Keywords: protein-interactions, machine-learning, metagenomics, microbiome

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Authors: Nidhi Chadha, A. K. Tiwari, Marilyn D. Milton, Anil K. Mishra

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Translocator protein (18 kDa) TSPO is highly expressed during microglia activation in neuroinflammation. Although a number of PET ligands have been developed for the visualization of activated microglia, one of the advantageous approaches is to develop potential optical imaging (OI) probe. Our study involves computational screening, synthesis and evaluation of TSPO ligand through various imaging modalities namely PET/SPECT/Optical. The initial computational screening involves pharmacophore modeling from the library designing having oxo-benzooxazol-3-yl-N-phenyl-acetamide groups and synthesis for visualization of efficacy of these compounds as multimodal imaging probes. Structure modeling of monomer, Ala147Thr mutated, parallel and anti-parallel TSPO dimers was performed and docking analysis was performed for distinct binding sites. Computational analysis showed pattern of variable binding profile of known diagnostic ligands and NBMP via interactions with conserved residues along with TSPO’s natural polymorphism of Ala147→Thr, which showed alteration in the binding affinity due to considerable changes in tertiary structure. Preliminary in vitro binding studies shows binding affinity in the range of 1-5 nm and selectivity was also certified by blocking studies. In summary, this skeleton was found to be potential probe for TSPO imaging due to ease in synthesis, appropriate lipophilicity and reach to specific region of brain.

Keywords: TSPO, molecular modeling, imaging, docking

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Authors: Niv Papo

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Characterizing the binding selectivity landscape of interacting proteins is crucial both for elucidating the underlying mechanisms of their interaction and for developing selective inhibitors. However, current mapping methods are laborious and cannot provide a sufficiently comprehensive description of the landscape. Here, we introduce a distinct and efficient strategy for comprehensively mapping the binding landscape of proteins using a combination of experimental multi-target selective library screening and in silico next-generation sequencing analysis. We map the binding landscape of a non-selective trypsin inhibitor, the amyloid protein precursor inhibitor (APPI), to each of four human serine proteases (kallikrein-6, mesotrypsin, and anionic and cationic trypsins). We then use this map to dissect and improve the affinity and selectivity of APPI variants toward each of the four proteases. Our strategy can be used as a platform for the development of a new generation of target-selective probes and therapeutic agents based on selective protein–protein interactions.

Keywords: drug design, directed evolution, protein engineering, protease inhibition.

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Authors: Karolis Leonavičius, Dalius Kučiauskas, Dangiras Lukošius, Arnoldas Jasiūnas, Kostas Zdanys, Rokas Stanislovas, Emilis Gegevičius, Žana Kapustina, Juozas Nainys

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Screening throughput is a common bottleneck in many research areas, including functional genomics, drug discovery, and directed evolution. High-throughput screening techniques can be classified into two main categories: (i) affinity-based screening and (ii) functional screening. The first one relies on binding assays that provide information about the affinity of a test molecule for a target binding site. Binding assays are relatively easy to establish; however, they reveal no functional activity. In contrast, functional assays show an effect triggered by the interaction of a ligand at a target binding site. Functional assays might be based on a broad range of readouts, such as cell proliferation, reporter gene expression, downstream signaling, and other effects that are a consequence of ligand binding. Screening of large cell or gene libraries based on direct activity rather than binding affinity is now a preferred strategy in many areas of research as functional assays more closely resemble the context where entities of interest are anticipated to act. Droplet sorting is the basis of high-throughput functional biological screening, yet its applicability is limited due to the technical complexity of integrating high-performance droplet analysis and manipulation systems. As a solution, the Droplet Genomics Styx platform enables custom droplet sorting workflows, which are necessary for the development of early-stage or complex biological therapeutics or industrially important biocatalysts. The poster will focus on the technical design considerations of Styx in the context of its application spectra.

Keywords: functional screening, droplet microfluidics, droplet sorting, dielectrophoresis

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Authors: Niharika Keot, Manabendra Sarma

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A thorough investigation of Ln3+ complexes with more than one inner-sphere water molecule is crucial for designing high relaxivity contrast agents (CAs) used in magnetic resonance imaging (MRI). This study accomplished a comparative stability analysis of two hexadentate (H3cbda and H3dpaa) and two heptadentate (H4peada and H3tpaa) ligands with Ln3+ ions. The higher stability of the hexadentate H3cbda and heptadentate H4peada ligands has been confirmed by the binding affinity and Gibbs free energy analysis in aqueous solution. In addition, energy decomposition analysis (EDA) reveals the higher binding affinity of the peada4− ligand than the cbda3− ligand towards Ln3+ ions due to the higher charge density of the peada4− ligand. Moreover, a mechanistic overview of water exchange kinetics has been carried out based on the strength of the metal–water bond. The strength of the metal–water bond follows the trend Gd–O47 (w) > Gd–O39 (w) > Gd–O36 (w) in the case of the tris-aquated [Gd(cbda)(H2O)3] and Gd–O43 (w) > Gd–O40 (w) for the bis-aquated [Gd(peada)(H2O)2]− complex, which was confirmed by bond length, electron density (ρ), and electron localization function (ELF) at the corresponding bond critical points. Our analysis also predicts that the activation energy barrier decreases with the decrease in bond strength; hence kex increases. The 17O and 1H hyperfine coupling constant values of all the coordinated water molecules were different, calculated by using the second-order Douglas–Kroll–Hess (DKH2) approach. Furthermore, the ionic nature of the bonding in the metal–ligand (M–L) bond was confirmed by the Quantum Theory of Atoms-In-Molecules (QTAIM) and ELF along with energy decomposition analysis (EDA). We hope that the results can be used as a basis for the design of highly efficient Gd(III)-based high relaxivity MRI contrast agents for medical applications.

Keywords: MRI contrast agents, lanthanide chemistry, thermodynamic stability, water exchange kinetics

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Authors: Pabitra Sahu, M. Manohari, S. Priyadharshini, R. Santhanam, S. Chandrasekaran, B. Venkatraman

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Radiation workers of reprocessing plants have a potential for internal exposure due to actinides and fission products. Radionuclides like Americium, lead, Polonium and Europium are bone seekers and get accumulated in the skeletal part. As the major skeletal content is in the skull (13%) and knee (22%), measurements of old intake have to be carried out in the skull and knee. At the Indira Gandhi Centre for Atomic Research, a twin HPGe-based actinide monitor is used for the measurement of actinides present in bone. Efficiency estimation, which is one of the prerequisites for the quantification of radionuclides, requires anthropomorphic phantoms. Such phantoms are very limited. Hence, in this study, efficiency curves for a Twin HPGe-based actinide monitoring system are established theoretically using the FLUKA Monte Carlo method and ICRP adult male voxel phantom. In the case of skull measurement, the detector is placed over the forehead, and for knee measurement, one detector is placed over each knee. The efficiency values of radionuclides present in the knee and skull vary from 3.72E-04 to 4.19E-04 CPS/photon and 5.22E-04 to 7.07E-04 CPS/photon, respectively, for the energy range 17 to 3000keV. The efficiency curves for the measurement are established, and it is found that initially, the efficiency value increases up to 100 keV and then starts decreasing. It is found that the skull efficiency values are 4% to 63% higher than that of the knee, depending on the energy for all the energies except 17.74 keV. The reason is the closeness of the detector to the skull compared to the knee. But for 17.74 keV the efficiency of the knee is more than the skull due to the higher attenuation caused in the skull bones because of its greater thickness. The Minimum Detectable Activity (MDA) for 241Am present in the skull and knee is 9 Bq. 239Pu has a MDA of 950 Bq and 1270 Bq for knee and skull, respectively, for a counting time of 1800 sec. This paper discusses the simulation method and the results obtained in the study.

Keywords: FLUKA Monte Carlo Method, ICRP adult male voxel phantom, knee, Skull.

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Authors: Morteza Keshavarz

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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

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Authors: Miroslav H. Hristov, Velizar A. Vassilev, Georgi K. Dukendjiev

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Due to the constant development of measurement systems and the aim for computerization, unavoidable improvements are made for the main disadvantages of air gauges. With the appearance of the air-electronic measuring devices, some of their disadvantages are solved. The output electrical signal allows them to be included in the modern systems for measuring information processing and process management. Producer efforts are aimed at reducing the influence of supply pressure and measurement system setup errors. Increased accuracy requirements and preventive error measures are due to the main uses of air electronic systems - measurement of geometric dimensions in the automotive industry where they are applied as modules in measuring systems to measure geometric parameters, form, orientation and location of the elements.

Keywords: air-electronic, geometrical parameters, improvement, measurement systems

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Authors: Kah Yan How, Peh Fern Ong, Keang Peng Song

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Porphyromonas gingivalis is a black-pigmented, anaerobic Gram-negative bacterium that is important in the progression of chronic and severe periodontitis. This organism has an essential requirement for iron, which is usually obtained from hemin, using specific membrane receptors, proteases, and lipoproteins. In this study, we report the characterization of a novel 24 kDa hemin-binding protein, HmuX, in P. gingivalis W50. The hmuX gene is 651 bp long which encodes for a 217 amino acid protein. HmuX was found to be identical at the C-terminus to the previously reported HmuY protein, differing by an additional 74 amino acids at the N-terminus. Recombinant HmuX demonstrated hemin-binding ability by LDS- PAGE and TMBZ staining. Sequence analysis of HmuX revealed a putative lipoprotein attachment site, suggesting its possible role as a lipoprotein. HmuX was also localized to the outer cell surface by transmission electron microscopy. Northern analysis showed hmuX to be transcribed as a single gene and that hmuX mRNA was tightly regulated by the availability of extra-cellular hemin. P. gingivalis isogenic mutant deficient in hmuX gene exhibited significant growth retardation under hemin-limited conditions. Taken together, these results suggest that HmuX is a hemin-binding lipoprotein, important in hemin utilization for the growth of P. gingivalis.

Keywords: Porphyromonas gingivalis, periodontal diseases, HmuX, protein characterization

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Authors: Jong Won, Park, Sung Hyun, Kim

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The kinetic energy to pass subjected to shock and chisel reciprocating piston hydraulic power supplied by the excavator using for the purpose of crushing the rock, and roads, buildings, etc., hydraulic breakers blow. Impact frequency, efficiency measurement of the impact energy, hydraulic breakers, to demonstrate the ability of hydraulic breaker manufacturers and users to a very important item. And difficult in order to confirm the initial performance degradation in the life of the hydraulic breaker has been thought to be a problem.In this study, we measure the efficiency of hydraulic breaker, Impact energy and Impact frequency, the degradation analysis of research to predict the life.

Keywords: impact energy, impact frequency, hydraulic breaker, life prediction

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Authors: Yuanjun Chen, Yongjiang Shi

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Rising energy prices have drawn a focus to global energy issues, and the severe pollution that has resulted from energy-intensive industrial sectors has yet to be addressed. By combining Energy Efficiency with Industrial Symbiosis, the practices of efficient energy utilization and improvement can be not only enriched at the factory level but also upgraded into “within and/or between firm level”. The academic contribution of this paper provides a conceptual framework of energy management through IS. The management of waste energy within/between firms can contribute to the reduction of energy consumption and provides a solution to the environmental issues.

Keywords: energy efficiency, energy management, industrial symbiosis, energy-intensive industry

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Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

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Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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Authors: Jongwoo Lee, Dae-Eun Kang, Sang-Young Park

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This study presents a precise relative navigational method for satellites flying in formation using laser-based intermittent measurement data. The measurement data for the relative navigation between two satellites consist of a relative distance measured by a laser instrument and relative attitude angles measured by attitude determination. The relative navigation solutions are estimated by both the Extended Kalman filter (EKF) and unscented Kalman filter (UKF). The solutions estimated by the EKF may become inaccurate or even diverge as measurement outage time gets longer because the EKF utilizes a linearization approach. However, this study shows that the UKF with the appropriate scaling parameters provides a stable and accurate relative navigation solutions despite the long measurement outage time and large initial error as compared to the relative navigation solutions of the EKF. Various navigation results have been analyzed by adjusting the scaling parameters of the UKF.

Keywords: satellite relative navigation, laser-based measurement, intermittent measurement, unscented Kalman filter

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Authors: Vincent King Soon Wong, Hong Seng Ng, Florinna Sim

Abstract:

Negative Bias Temperature Instability (NBTI) is one of the critical degradation mechanisms in semiconductor device reliability that causes shift in the threshold voltage (Vth). However, thorough understanding of this reliability failure mechanism is still unachievable due to a recovery characteristic known as NBTI recovery. This paper will demonstrate the severity of NBTI recovery as well as one of the effective methods used to mitigate, which is the minimization of measurement system delays. Comparison was done in between two measurement systems that have significant differences in measurement delays to show how NBTI recovery causes result deviations and how fast measurement systems can mitigate NBTI recovery. Another method to minimize NBTI recovery without the influence of measurement system known as Fast Wafer Level Reliability (FWLR) NBTI was also done to be used as reference.

Keywords: fast vs slow BTI, fast wafer level reliability (FWLR), negative bias temperature instability (NBTI), NBTI measurement system, metal-oxide-semiconductor field-effect transistor (MOSFET), NBTI recovery, reliability

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Authors: Virendra Nath, Vipin Kumar

Abstract:

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: Chanho Park, Juneseok You, Kuewhan Jang, Sungsoo Na

Abstract:

Detection technique of nanotoxic materials is strongly imperative, because nano-toxic materials can harmfully influence human health and environment as their engineering applications are growing rapidly in recent years. In present work, we report the DNA immobilized quartz crystal microbalance (QCM) based sensor for detection of nano-toxic materials such as silver ions, Hg2+ etc. by using functionalization of quartz crystal with a target-specific DNA. Since the mass of a target material is comparable to that of an atom, the mass change caused by target binding to DNA on the quartz crystal is so small that it is practically difficult to detect the ions at low concentrations. In our study, we have demonstrated fast and in situ detection of nanotoxic materials using quartz crystal microbalance. We report the label-free and highly sensitive detection of silver ion for present case, which is a typical nano-toxic material by using QCM and silver-specific DNA. The detection is based on the measurement of frequency shift of Quartz crystal from constitution of the cytosine-Ag+-cytosine binding. It is shown that the silver-specific DNA measured frequency shift by QCM enables the capturing of silver ions below 100pM. The results suggest that DNA-based detection opens a new avenue for the development of a practical water-testing sensor.

Keywords: nano-toxic ions, quartz crystal microbalance, frequency shift, target-specific DNA

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Authors: Kwok W. Mui, Ling T. Wong, F. Xiao, Chin T. Cheung, Ho C. Yu

Abstract:

This study addresses a concept of the Sustainable Building Environmental Model (SBEM) developed to optimize energy consumption in air conditioning and ventilation (ACV) systems without any deterioration of indoor environmental quality (IEQ). The SBEM incorporates two main components: an adaptive comfort temperature control module (ACT) and a new carbon dioxide demand control module (nDCV). These two modules take an innovative approach to maintain satisfaction of the Indoor Environmental Quality (IEQ) with optimum energy consumption, they provide a rational basis of effective control. A total of 2133 sets of measurement data of indoor air temperature (Ta), relative humidity (Rh) and carbon dioxide concentration (CO2) were conducted in some Hong Kong offices to investigate the potential of integrating the SBEM. A simulation was used to evaluate the dynamic performance of the energy and air conditioning system with the integration of the SBEM in an air-conditioned building. It allows us make a clear picture of the control strategies and performed any pre-tuned of controllers before utilized in real systems. With the integration of SBEM, it was able to save up to 12.3% in simulation and 15% in field measurement of overall electricity consumption, and maintain the average carbon dioxide concentration within 1000ppm and occupant dissatisfaction in 20%.

Keywords: sustainable building environmental model (SBEM), adaptive comfort temperature (ACT), new demand control ventilation (nDCV), energy saving

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Authors: Nour S. Abdelrahman, Seunghyun Hong, Hassan A. Arafat, Daniel Choi, Faisal Al Marzooqi

Abstract:

Abstract—The advancement of lithium extraction methods from water sources, particularly saltwater brine, is gaining prominence in the lithium recovery industry due to its cost-effectiveness. Traditional techniques like recrystallization, chemical precipitation, and solvent extraction for metal recovery from seawater or brine are energy-intensive and exhibit low efficiency. Moreover, the extensive use of organic solvents poses environmental concerns. As a result, there's a growing demand for environmentally friendly lithium recovery methods. Membrane-based separation technology has emerged as a promising alternative, offering high energy efficiency and ease of continuous operation. In our study, we explored the potential of lithium-selective sieve channels constructed from layers of 2D graphene oxide and MXene (transition metal carbides and nitrides), integrated with surface – SO₃₋ groups. The arrangement of these 2D sheets creates interplanar spacing ranging from 0.3 to 0.8 nm, which forms a barrier against multivalent ions while facilitating lithium-ion movement through nano capillaries. The introduction of the sulfonate group provides an effective pathway for Li⁺ ions, with a calculated binding energy of Li⁺ – SO³⁻ at – 0.77 eV, the lowest among monovalent species. These modified membranes demonstrated remarkably rapid transport of Li⁺ ions, efficiently distinguishing them from other monovalent and divalent species. This selectivity is achieved through a combination of size exclusion and varying binding affinities. The graphene oxide channels in these membranes showed exceptional inter-cation selectivity, with a Li⁺/Mg²⁺ selectivity ratio exceeding 104, surpassing commercial membranes. Additionally, these membranes achieved over 94% rejection of MgCl₂.

Keywords: ion permeation, lithium extraction, membrane-based separation, nanotechnology

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