Search results for: low-dimensional quantum magnets

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: M. Shahab Uddin, Pennung Warnitchai

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Currently more than half of the world’s populations are living in cities, and the number and sizes of cities are growing faster than ever. Cities rely on the effective functioning of complex and interdependent critical infrastructures networks to provide public services, enhance the quality of life, and save the community from hazards and disasters. In contrast, complex connectivity and interdependency among the urban critical infrastructures bring management challenges and make the urban system prone to the domino effect. Unplanned rapid growth, increased connectivity, and interdependency among the infrastructures, resource scarcity, and many other socio-political factors are affecting the typical state of an urban system and making it susceptible to numerous sorts of diversion. In addition to internal vulnerabilities, urban systems are consistently facing external threats from natural and manmade hazards. Cities are not just complex, interdependent system, but also makeup hubs of the economy, politics, culture, education, etc. For survival and sustainability, complex urban systems in the current world need to manage their vulnerabilities and hazardous incidents more wisely and more interactively. Coordinated management in such systems makes for huge potential when it comes to absorbing negative effects in case some of its components were to function improperly. On the other hand, ineffective management during a similar situation of overall disorder from hazards devastation may make the system more fragile and push the system to an ultimate collapse. Following the quantum, the current research hypothesizes that a hazardous event starts its journey as an emergency, and the system’s internal vulnerability and response capacity determine its destination. Connectivity and interdependency among the urban critical infrastructures during this stage may transform its vulnerabilities into dynamic damaging force. An emergency may turn into a disaster in the absence of effective management; similarly, mismanagement or lack of management may lead the situation towards a catastrophe. Situation awareness and factual decision-making is the key to win a battle. The current research proposed a contextual decision support system for an urban critical infrastructure system while integrating three different models: 1) Damage cascade model which demonstrates damage propagation among the infrastructures through their connectivity and interdependency, 2) Restoration model, a dynamic restoration process of individual infrastructure, which is based on facility damage state and overall disruptions in surrounding support environment, and 3) Optimization model that ensures optimized utilization and distribution of available resources in and among the facilities. All three models are tightly connected, mutually interdependent, and together can assess the situation and forecast the dynamic outputs of every input. Moreover, this integrated model will hold disaster managers and decision makers responsible when it comes to checking all the alternative decision before any implementation, and support to produce maximum possible outputs from the available limited inputs. This proposed model will not only support to reduce the extent of damage cascade but will ensure priority restoration and optimize resource utilization through adaptive and collaborative management. Complex systems predictably fail but in unpredictable ways. System understanding, situation awareness, and factual decisions may significantly help urban system to survive and sustain.

Keywords: disaster prevention, decision support system, emergency response, urban critical infrastructure system

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Authors: Shuai Yuan, Minxia Shi, Xu Zhang, Jianzhi Yang, Kangqi Tian, Yuzheng Ma

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The precise measurement of muscle activities is essential for understanding the function of various body movements. This work aims to develop a muscle magnetic field signal detection system based on mathematical analysis. Medical research has underscored that early detection of muscle atrophy, coupled with lifestyle adjustments such as dietary control and increased exercise, can significantly enhance muscle-related diseases. Currently, surface electromyography (sEMG) is widely employed in research as an early predictor of muscle atrophy. Nonetheless, the primary limitation of using sEMG to forecast muscle strength is its inability to directly measure the signals generated by muscles. Challenges arise from potential skin-electrode contact issues due to perspiration, leading to inaccurate signals or even signal loss. Additionally, resistance and phase are significantly impacted by adipose layers. The recent emergence of optically pumped magnetometers introduces a fresh avenue for bio-magnetic field measurement techniques. These magnetometers possess high sensitivity and obviate the need for a cryogenic environment unlike superconducting quantum interference devices (SQUIDs). They detect muscle magnetic field signals in the range of tens to thousands of femtoteslas (fT). The utilization of magnetometers for capturing muscle magnetic field signals remains unaffected by issues of perspiration and adipose layers. Since their introduction, optically pumped atomic magnetometers have found extensive application in exploring the magnetic fields of organs such as cardiac and brain magnetism. The optimal operation of these magnetometers necessitates an environment with an ultra-weak magnetic field. To achieve such an environment, researchers usually utilize a combination of active magnetic compensation technology with passive magnetic shielding technology. Passive magnetic shielding technology uses a magnetic shielding device built with high permeability materials to attenuate the external magnetic field to a few nT. Compared with more layers, the coils that can generate a reverse magnetic field to precisely compensate for the residual magnetic fields are cheaper and more flexible. To attain even lower magnetic fields, compensation coils designed by Biot-Savart law are involved to generate a counteractive magnetic field to eliminate residual magnetic fields. By solving the magnetic field expression of discrete points in the target region, the parameters that determine the current density distribution on the plane can be obtained through the conventional target field method. The current density is obtained from the partial derivative of the stream function, which can be represented by the combination of trigonometric functions. Optimization algorithms in mathematics are introduced into coil design to obtain the optimal current density distribution. A one-dimensional linear regression analysis was performed on the collected data, obtaining a coefficient of determination R2 of 0.9349 with a p-value of 0. This statistical result indicates a stable relationship between the peak-to-peak value (PPV) of the muscle magnetic field signal and the magnitude of grip strength. This system is expected to be a widely used tool for healthcare professionals to gain deeper insights into the muscle health of their patients.

Keywords: muscle magnetic signal, magnetic shielding, compensation coils, trigonometric functions.

Procedia PDF Downloads 56

Authors: Goodluck Akaoma Ordu

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Ruthium (Rth) represents a theoretical superheavy element with an atomic number of 119, proposed within the context of advanced materials science and nuclear physics. The conceptualization of Rth involves theoretical frameworks that anticipate its atomic structure, including a hypothesized stable isotope, Rth-320, characterized by 119 protons and 201 neutrons. The synthesis of Ruthium (Rth) hinges on intricate nuclear fusion processes conducted in state-of-the-art particle accelerators, notably utilizing Calcium-48 (Ca-48) as a projectile nucleus and Einsteinium-253 (Es-253) as a target nucleus. These experiments aim to induce fusion reactions that yield Ruthium isotopes, such as Rth-301, accompanied by neutron emission. Theoretical predictions outline various physical and chemical properties attributed to Ruthium (Rth). It is envisaged to possess a high density, estimated at around 25 g/cm³, with melting and boiling points anticipated to be exceptionally high, approximately 4000 K and 6000 K, respectively. Chemical studies suggest potential oxidation states of +2, +3, and +4, indicating a versatile reactivity, particularly with halogens and chalcogens. The atomic structure of Ruthium (Rth) is postulated to feature an electron configuration of [Rn] 5f^14 6d^10 7s^2 7p^2, reflecting its position in the periodic table as a superheavy element. However, the creation and study of superheavy elements like Ruthium (Rth) pose significant challenges. These elements typically exhibit very short half-lives, posing difficulties in their stabilization and detection. Research efforts are focused on identifying the most stable isotopes of Ruthium (Rth) and developing advanced detection methodologies to confirm their existence and properties. Specialized detectors are essential in observing decay patterns unique to Ruthium (Rth), such as alpha decay or fission signatures, which serve as key indicators of its presence and characteristics. The potential applications of Ruthium (Rth) span across diverse technological domains, promising innovations in energy production, material strength enhancement, and sensor technology. Incorporating Ruthium (Rth) into advanced energy systems, such as the Arc Reactor concept, could potentially amplify energy output efficiencies. Similarly, integrating Ruthium (Rth) into structural materials, exemplified by projects like the NanoArc gauntlet, could bolster mechanical properties and resilience. Furthermore, Ruthium (Rth)--based sensors hold promise for achieving heightened sensitivity and performance in various sensing applications. Looking ahead, the study of Ruthium (Rth) represents a frontier in both fundamental science and applied research. It underscores the quest to expand the periodic table and explore the limits of atomic stability and reactivity. Future research directions aim to delve deeper into Ruthium (Rth)'s atomic properties under varying conditions, paving the way for innovations in nanotechnology, quantum materials, and beyond. The synthesis and characterization of Ruthium (Rth) stand as a testament to human ingenuity and technological advancement, pushing the boundaries of scientific understanding and engineering capabilities. In conclusion, Ruthium (Rth) embodies the intersection of theoretical speculation and experimental pursuit in the realm of superheavy elements. It symbolizes the relentless pursuit of scientific excellence and the potential for transformative technological breakthroughs. As research continues to unravel the mysteries of Ruthium (Rth), it holds the promise of reshaping materials science and opening new frontiers in technological innovation.

Keywords: superheavy element, nuclear fusion, bombardment, particle accelerator, nuclear physics, particle physics

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Authors: K. Raghu, M. N. Vathhsala, Naveen Aradya, Sharth

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River sand is the most preferred fine aggregate for mortar and concrete. River sand is a product of natural weathering of rocks over a period of millions of years and is mined from river beds. Sand mining has disastrous environmental consequences. The excessive mining of river bed is creating an ecological imbalance. This has lead to have restrictions imposed by ministry of environment on sand mining. Driven by the acute need for sand, stone dust or manufactured sand prepared from the crushing and screening of coarse aggregate is being used as sand in the recent past. However manufactured sand is also a natural material and has quarrying and quality issues. To reduce the burden on the environment, alternative materials to be used as fine aggregates are being extensively investigated all over the world. Looking to the quantum of requirements, quality and properties there has been a global consensus on a material – Granulated slags. Granulated slag has been proven as a suitable material for replacing natural sand / crushed fine aggregates. In developed countries, the use of granulated slag as fine aggregate to replace natural sand is well established and is in regular practice. In the present paper Granulated slag has been experimented for usage in mortar. Slags are the main by-products generated during iron and steel production in the steel industry. Over the past decades, the steel production has increased and, consequently, the higher volumes of by-products and residues generated which have driven to the reuse of these materials in an increasingly efficient way. In recent years new technologies have been developed to improve the recovery rates of slags. Increase of slags recovery and use in different fields of applications like cement making, construction and fertilizers help in preserving natural resources. In addition to the environment protection, these practices produced economic benefits, by providing sustainable solutions that can allow the steel industry to achieve its ambitious targets of “zero waste” in coming years. Slags are generated at two different stages of steel production, iron making and steel making known as BF(Blast Furnace) slag and steel slag respectively. The slagging agent or fluxes, such as lime stone, dolomite and quartzite added into BF or steel making furnaces in order to remove impurities from ore, scrap and other ferrous charges during smelting. The slag formation is the result of a complex series of physical and chemical reactions between the non-metallic charge(lime stone, dolomite, fluxes), the energy sources(coal, coke, oxygen, etc.) and refractory materials. Because of the high temperatures (about 15000 C) during their generation, slags do not contain any organic substances. Due to the fact that slags are lighter than the liquid metal, they float and get easily removed. The slags protect the metal bath from atmosphere and maintain temperature through a kind of liquid formation. These slags are in liquid state and solidified in air after dumping in the pit or granulated by impinging water systems. Generally, BF slags are granulated and used in cement making due to its high cementious properties, and steel slags are mostly dumped due to unfavourable physio-chemical conditions. The increasing dump of steel slag not only occupies a plenty of land but also wastes resources and can potentially have an impact on the environment due to water pollution. Since BF slag contains little Fe and can be used directly. BF slag has found a wide application, such as cement production, road construction, Civil Engineering work, fertilizer production, landfill daily cover, soil reclamation, prior to its application outside the iron and steel making process.

Keywords: steel slag, river sand, granulated slag, environmental

Procedia PDF Downloads 244