Search results for: fragment molecular orbital theory

Authors: Irfan Nazir Wani, Pushpendra Kumar Shukla, Manoj Kumar

Abstract:

Debris, also called waste or junk, present in orbit of Earth or orbital debris, offers a substantial challenge to space exploration. Satellite operations and other space-based activities. This research paper delves into the causes and effects of space debris accumulation, explores current mitigation techniques, and presents a hopeful outlook on the potential for future sustainable space activities. The paper emphasizes the necessity of addressing planetary fragments to ensure durable sustainability in universe exploration and utilization. It examines various strategies for mitigating space debris, including debris removal technologies, spacecraft design improvements, and international collaboration efforts. Additionally, the paper highlights the importance of space debris monitoring and tracking systems in preventing collisions and minimizing the growth of orbital debris. By comprehending the complexities of space debris and implementing effective mitigation measures, the space industry can work towards a future where sustainable space activities are achievable.

Keywords: space shuttle, debris, space junk, satellite, fragments, orbit

Procedia PDF Downloads 30

Authors: Catherine Vasnetsov, Victor Vasnetsov

Abstract:

Context: Thermo-responsive polymers are materials that undergo significant changes in their physical properties in response to temperature changes. These polymers have gained significant attention in research due to their potential applications in various industries and medicine. However, the molecular mechanisms underlying their behavior are not well understood, particularly in relation to cosolvency, which is crucial for practical applications. Research Aim: This study aimed to theoretically investigate the phenomenon of cosolvency in long-chain polymers using the Flory-Huggins statistical-mechanical framework. The main objective was to understand the interactions between the polymer, solvent, and cosolvent under different conditions. Methodology: The research employed a combination of Monte Carlo computer simulations and advanced machine-learning methods. The Flory-Huggins mean field theory was used as the basis for the simulations. Spinodal graphs and ternary plots were utilized to develop an initial computer model for predicting polymer behavior. Molecular dynamic simulations were conducted to mimic real-life polymer systems. Machine learning techniques were incorporated to enhance the accuracy and reliability of the simulations. Findings: The simulations revealed that the addition of very low or very high volumes of cosolvent molecules resulted in smaller radii of gyration for the polymer, indicating poor miscibility. However, intermediate volume fractions of cosolvent led to higher radii of gyration, suggesting improved miscibility. These findings provide a possible microscopic explanation for the cosolvency phenomenon in polymer systems. Theoretical Importance: This research contributes to a better understanding of the behavior of thermo-responsive polymers and the role of cosolvency. The findings provide insights into the molecular mechanisms underlying cosolvency and offer specific predictions for future experimental investigations. The study also presents a more rigorous analysis of the Flory-Huggins free energy theory in the context of polymer systems. Data Collection and Analysis Procedures: The data for this study was collected through Monte Carlo computer simulations and molecular dynamic simulations. The interactions between the polymer, solvent, and cosolvent were analyzed using the Flory-Huggins mean field theory. Machine learning techniques were employed to enhance the accuracy of the simulations. The collected data was then analyzed to determine the impact of cosolvent volume fractions on the radii of gyration of the polymer. Question Addressed: The research addressed the question of how cosolvency affects the behavior of long-chain polymers. Specifically, the study aimed to investigate the interactions between the polymer, solvent, and cosolvent under different volume fractions and understand the resulting changes in the radii of gyration. Conclusion: In conclusion, this study utilized theoretical modeling and computer simulations to investigate the phenomenon of cosolvency in long-chain polymers. The findings suggest that moderate cosolvent volume fractions can lead to improved miscibility, as indicated by higher radii of gyration. These insights contribute to a better understanding of the molecular mechanisms underlying cosolvency in polymer systems and provide predictions for future experimental studies. The research also enhances the theoretical analysis of the Flory-Huggins free energy theory.

Keywords: molecular modelling, flory-huggins, cosolvency, stimuli-responsive polymers

Procedia PDF Downloads 66

Authors: Mohanad Moustafa, Julia Sieberer, Rhys Davies

Abstract:

Background: Orbital compartment syndrome (OCS) is a sight-threatening Ophthalmologic emergency caused by rapidly increasing intraorbital pressure. It is usually caused by a retrobulbar hemorrhage as a result of trauma. If not treated in a timely manner, permanent vision loss can occur. Lateral canthotomy and cantholysis are minor procedures that can be performed bedside with equipment available in the emergency department. The aim of the procedure is to release the attachments between the suspensory ligaments of the eye and the bony orbital wall, leading to a decrease in intraorbital pressure and preventing irreversible loss of vision. As most Ophthalmologists across the UK provide non-resident on-call service, this may lead to a delay in the treatment of OCS and stresses the need for Emergency medical staff to be able to provide this sight-saving procedure independently. Aim: To survey current training, experience, and confidence levels among Emergency Medicine doctors in performing emergency lateral canthotomy and to establish whether these variables change the following teaching from experienced ophthalmologists. RESULTS: Most EM registrars had little to no experience in performing lateral canthotomy and cantholysis. The majority of them showed a significant increase in their confidence to perform the procedure following ophthalmic-led teaching. The survey also showed that the registrars felt such training should be added to/part of the EM curriculum. Conclusion: The involvement of Ophthalmologists in the teaching of EM doctors to recognise and treat OCS independently may prevent delays in treatment and reduce the risk of permanent sight loss. This project showed potential in improving patient care and will lead to a National Survey of EM doctors across the UK.

Keywords: lateral canthotomy, retrobulbar hemorrhage, Ophthalmology, orbital compartment syndrome, sight loss, blindness

Procedia PDF Downloads 92

Authors: Li Hung-Hui, Chen Chi-Chieh, Yang Zon-Yee

Abstract:

This study aims to explore the impact energy absorption in the fragmented processes of rock samples during the split-Hopkinson-pressure-bar tests. Three kinds of rock samples including granite, marble and sandstone were tested. The impact energy absorptions were calculated according to the incident, reflected and transmitted strain wave histories measured by a oscilloscope. The degree of fragment rocks after tests was quantified by the box dimension of the fractal theory. The box dimension of rock fragments was obtained from the particle size distribution curve by the sieve analysis. The results can be concluded that: (1) the degree of rock fragments after tests can be well described by the value of box dimension; (2) with the impact energy absorption increasing, the degrees of rock fragments are varied from the very large fragments to very small fragments, and the corresponding box dimension varies from 2.9 to 1.2.

Keywords: SHPB test, energy absorption, rock fragments, impact loading, box dimension

Procedia PDF Downloads 440

Authors: Giulia Sarego, Lorenzo Olivieri, Andrea Valmorbida, Carlo Bettanini, Giacomo Colombatti, Marco Pertile, Enrico C. Lorenzini

Abstract:

International guidelines recommend removing any artificial body in Low Earth Orbit (LEO) within 25 years from mission completion. Among disposal strategies, electrodynamic tethers appear to be a promising option for LEO, thanks to the limited storage mass and the minimum interface requirements to the host spacecraft. In particular, recent technological advances make it feasible to deorbit large objects with tether lengths of a few kilometers or less. To further investigate such an innovative passive system, the European Union is currently funding the project E.T.PACK – Electrodynamic Tether Technology for Passive Consumable-less Deorbit Kit in the framework of the H2020 Future Emerging Technologies (FET) Open program. The project focuses on the design of an end of life disposal kit for LEO satellites. This kit aims to deploy a taped tether that can be activated at the spacecraft end of life to perform autonomous deorbit within the international guidelines. In this paper, the orbital performance of the E.T.PACK deorbiting kit is compared to other disposal methods. Besides, the orbital decay prediction is parametrized as a function of spacecraft mass and tether system performance. Different values of length, width, and thickness of the tether will be evaluated for various scenarios (i.e., different initial orbital parameters). The results will be compared to other end-of-life disposal methods with similar allocated resources. The analysis of the more innovative system’s performance with the tape coated with a thermionic material, which has a low work-function (LWT), for which no active component for the cathode is required, will also be briefly discussed. The results show that the electrodynamic tether option can be a competitive and performant solution for satellite disposal compared to other deorbit technologies.

Keywords: deorbiting performance, H2020, spacecraft disposal, space electrodynamic tethers

Procedia PDF Downloads 169

Authors: Mohammad Ahmadi

Abstract:

Argumentative writing is a highly opinion-based form of discourse that necessitates the ability to address commonly held opinions (endoxa). To enhance the development of persuasive, argumentative essays, the incorporation of classical rhetorical theory, with a specific focus on topics related to the canon of Invention (inventio), can be advantageous. This research investigates the practical application of rhetorical theory in teaching students how to construct compelling argumentative essays. The fundamental premise of this study is the limited familiarity of rhetoric and composition students with rhetorical theory. Consequently, this paper presents an effective pedagogical approach to introduce rhetorical theory to students, beginning from a foundational level. It delineates the procedures and progression that educators should adopt to elucidate and facilitate students' comprehension of rhetorical theory while demonstrating its utilization in the writing of an argumentative essay.

Keywords: argumentative essay, rhetorical theory, pedagogy, invention

Procedia PDF Downloads 73

Authors: Sunatda Arayachukiat, Shogo Nobukawa, Masayuki Yamaguchi

Abstract:

A new self-healing material was developed utilizing molecular entanglements for poly(vinyl butyral) (PVB) containing plasticizers. It was found that PVB shows autonomic self-healing behavior even below the glass transition temperature Tg because of marked molecular motion at surface. Moreover, the plasticizer addition enhances the chain mobility, leading to good healing behavior.

Keywords: Poly(vinyl butyral) (PVB), rheological properties, self-healing behaviour, molecular diffusion

Procedia PDF Downloads 423

Authors: Shu Hui

Abstract:

Since 2010, the genre of comedy became predominant in film market in China. However, compared with the huge commercial success, these films received severe public criticism. These films are referred as trash (lan pian) by the public because of the fragment narrative, the non-professional photographing and advocating money warship. The paper aims to explain the contradictive phenomena between the higher box office and the lower mouth of word within hegemony theory. Four popular comedies that ranked top 20 in domestic revenue in the year the film released will be chosen to analyze their popularity in general. Differing from other popular films, these comedies’ popularity is generated from their disruptive pleasures instead of good stories or photographing. The destruction in Confucianism and socialism formulated the public consent or popularity, and caused the public criticism as well. Moreover, the happy-endings restore the normality at the superficial level.

Keywords: Confucianism, destruction, reconcilation, socialism

Procedia PDF Downloads 124

Authors: Said Rabah Azzam, Andrew Graham

Abstract:

Fragmentation of packets caused by encryption applied on the network layer of the IOS model in Internet Protocol version 4 (IPv4) networks as well as the possibility of using fragmentation and Access Control Lists (ACLs) as a method of restricting network access to certain hosts or areas of a network.Using default settings, fragmentation is expected to occur and each fragment to be reassembled at the other end. If this does not occur then a high number of ICMP messages should be generated back towards the source host indicating that the packet is too large and that it needs to be made smaller. This result is also expected when the MTU is changed for certain links between devices.When using ACLs and packet fragments to restrict access to hosts or network segments it is possible that ACLs cannot be set up in this way. If ACLs cannot be setup to allow only fragments then it is a limitation of the hardware’s firmware holding back this particular method. If the ACL on the restricted switch can be set up in such a way to allow only fragments then a connection that forces packets to fragment should be allowed to pass through the ACL. This should then make a network connection to the destination machine allowing data to be sent to and from the destination machine. ICMP messages from the restricted access switch and host should also be blocked from being sent back across the link which will be shown in an SSH session into the switch.

Keywords: fragmentation, encryption, security, switch

Procedia PDF Downloads 327

Authors: Ratnakar Rao, Subair Khan, Hari Haran

Abstract:

Posterior cruciate ligament (PCL) avulsion fractures is a rare condition and commonly mismanaged.Surgical reattachment has been shown to produce better result compared with conservative management.Only few techniques are reported in arthroscopic fixation of PCL Avulsion Fracture and they are complex.We describe a new technique in fixation of the PCL Avulsion fracture through a posterior trans septal portal using button fixation device (Mini Tight Rope). Eighteen patients with an isolated posterior cruciate ligament avulsion fracture were operated under arthroscopy. Standard Antero Medial Portal and Antero Lateral portals made and additional Postero Medial and Postero Lateral portals made and trans Septal portal established. Avulsion fracture identified, elevated, prepared. Reduction achieved using PCL Tibial guide (Arthrex) and fixation was achieved using Mini Tight Rope,Arthrex (2 buttons with a suture). Reduction confirmed using probe and Image intensifier. Postoperative assessment made clinically and radiologically. 15 patients had good to excellent results with no posterior sag or instability. The range of motion was normal. No complications were recorded per operatively. 2 patients had communition of the fragment while drilling, for one patient it was managed by suturing technique and the second patient PCL Reconstruction was done. One patient had persistent instability with poor outcome. Establishing trans septal portal helps in better visualization of the posterior compartment of the knee. Assessment of the bony fragment, preparation 0f the bone bed andit protects from injury to posterior neurovascular structures. Fixation using the button with suture (Mini Tight Rope) is stable and easily reproducible for PCL Avulsion fracture with single large fragment.

Keywords: PCL avulsion, arthroscopy, transeptal, minitight rope technique

Procedia PDF Downloads 253

Authors: Rajandeep Kaur, Rajeev Gupta

Abstract:

Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

Procedia PDF Downloads 96

Authors: Mahsa Fathollahzadeh

Abstract:

The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

Procedia PDF Downloads 35

Authors: M. Shoukath Ali, Rajendra Prasad Singh

Abstract:

Game Theory approaches and their application in improving the performance of Wireless Sensor Networks (WSNs) are discussed in this paper. The mathematical modeling and analysis of WSNs may have low success rate due to the complexity of topology, modeling, link quality, etc. However, Game Theory is a field, which can efficiently use to analyze the WSNs. Game Theory is related to applied mathematics that describes and analyzes interactive decision situations. Game theory has the ability to model independent, individual decision makers whose actions affect the surrounding decision makers. The outcome of complex interactions among rational entities can be predicted by a set of analytical tools. However, the rationality demands a stringent observance to a strategy based on measured of perceived results. Researchers are adopting game theory approaches to model and analyze leading wireless communication networking issues, which includes QoS, power control, resource sharing, etc.

Keywords: wireless sensor network, game theory, cooperative game theory, non-cooperative game theory

Procedia PDF Downloads 421

Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

Abstract:

Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

Procedia PDF Downloads 281

Authors: Jannes Quer, Amir Niknejad, Marcus Weber

Abstract:

Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

Procedia PDF Downloads 322

Authors: A. Azari, S. S. K. Seyyedi

Abstract:

One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

Procedia PDF Downloads 273

Authors: Amir Deljoo

Abstract:

The endeavor to comprehend the existence have been the center of thought for human in form of different disciplines and now basically in physics as the theory of everything. Here, after a brief review of the basic frameworks of thought, and a history of thought since ancient up to present, a logical methodology is presented based on a core axiom after which a function, a proto-field and then a coordinates are explained. Afterwards a generalization to Standard Model is proposed as General Standard Model which is believed to be the base of the Unified Theory of Everything.

Keywords: general relativity, grand unified theory, quantum mechanics, standard model, theory of everything

Procedia PDF Downloads 92

Authors: B. Roopa Sri, Y Lakshmi Naidu

Abstract:

Chemical Graph Theory (CGT) is the branch of mathematical chemistry in which molecules are modeled to study their physicochemical properties using molecular descriptors. Amongst these descriptors, topological indices play a vital role in predicting the properties by defining the graph topology of the molecule. Recently, the bond-additive topological index known as the Mostar index has been proposed. In this paper, we compute the Mostar-type indices of octane isomers and use the data obtained to perform QSPR analysis. Furthermore, we show the correlation between the Mostar type indices and the properties.

Keywords: chemical graph theory, mostar type indices, octane isomers, qspr analysis, topological index

Procedia PDF Downloads 124

Authors: Ali Bagherpour

Abstract:

The aim of this study was to determinate the variety of Anaplasma species among cattle of Khuzestan province, Iran. From April 2013 to June 2013, a total of 200 blood samples were collected via the jugular vein from healthy cattle (100), randomly. The extracted DNA from blood cells were amplified by Anaplasma-all primers, which amplify an approximately 1468bp DNA fragment from region of 16S rRNA gene from various members of the genus Anaplasma. For raising the test sensivity, the PCR products were amplified with the primers, which were designed from the region flanked by the first primers. The amplified nested PCR product had an expected PCR product with 345 nucleotides in length. 44 out of 100 cattle blood samples were Anaplasma spp. positive by first PCR and nested PCR. All cattle positive samples were further analyzed for the presence of A. centrale, A. bovis and A. phagocytophilum by specific nested PCR. A.phagocytophilum was identified by specific nested PCR in 3% of cattle blood samples. The extracted DNA from positive Anaplasma spp. samples were amplified by Anaplasma marginale/ovis specific primers, which amplify an approximately 866bp DNA fragment from region of msp4 gene. 41 out of 100 cattle blood samples (41%) were positive for Anaplasma marginale and Anaplasma ovis, respectively.

Keywords: Iran, Khuzestan, Anaplasma species, Cattle, A. marginale, A. ovis, A. phagocytophilum, PCR

Procedia PDF Downloads 495

Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

Abstract:

In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

Procedia PDF Downloads 556

Authors: Amr Abdel Azim Ali, G. A. Elsheikh, Moutaz Hegazy

Abstract:

This paper presents verification of a modeling and simulation for a Spacecraft (SC) attitude and orbit control system. Detailed formulation of coupled SC orbital and attitude equations of motion is performed in order to achieve accepted accuracy to meet the requirements of multitargets tracking and orbit correction complex modes. Correction of the target parameter based on the estimated state vector during shooting time to enhance pointing accuracy is considered. Time-optimal nonlinear feedback control technique was used in order to take full advantage of the maximum torques that the controller can deliver. This simulation provides options for visualizing SC trajectory and attitude in a 3D environment by including an interface with V-Realm Builder and VR Sink in Simulink/MATLAB. Verification data confirms the simulation results, ensuring that the model and the proposed control law can be used successfully for large and fast tracking and is robust enough to keep the pointing accuracy within the desired limits with considerable uncertainty in inertia and control torque.

Keywords: attitude and orbit control, time-optimal nonlinear feedback control, modeling and simulation, pointing accuracy, maximum torques

Procedia PDF Downloads 322

Authors: Brian J. Graham, Ronald T. Raines

Abstract:

The presence of a nearly vacant p orbital on boron endows boronic acids with unique abilities as a catalyst and ligand. An organocatalytic process has been developed for the conversion of biomass-derived sugars to 5-hydroxymethylfurfural, which is a platform chemical. Specifically, 2-carboxyphenylboronic acid (2-CPBA) has been shown to be an optimal catalyst for this process, promoting the desired transformation in the absence of metals. The attributes of 2-CPBA as a catalyst led to additional investigations of its structure and reactivity. 2-CPBA was found to exist as a cyclized benzoxaborolone adduct rather than a free carboxylic acid. This cyclization has profound consequences for the oxidative stability of the boronic acid. Stereoelectronic effects within the oxaborolone ring destabilize the oxidation transition state by reducing electron donation from the cyclic oxygen to the developing p orbital on boron. That leads to a 10,000-fold increase in oxidative stability while maintaining the normal reactivity of boronic acids toward diols (e.g., carbohydrates) and nucleophiles in proteins while also presenting numerous hydrogen-bond accepting and donating groups. Thus, benzoxaborolones are useful in catalysis, chemical biology, medicinal chemistry, and allied fields.

Keywords: bioisosteres, boronic acid, catalysis, oxidative stability, pharmacophore, stereoelectronic effects

Procedia PDF Downloads 185

Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

Abstract:

Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

Procedia PDF Downloads 329

Authors: Mohammadsadegh Zanganehfar

Abstract:

Since the modernism, movement, and appearance of modern architecture, an aggressive desire for a general design theory in the theoretical works of architects in the form of books and essays emerges. Since Robert Venturi and Denise Scott Brown’s published complexity and contradiction in architecture in 1966, the discourse of complexity and volumetric composition has been an important and controversial issue in the discipline. Ever since various theories and essays were involved in this discourse, this paper attempt to identify chaos theory as a scientific model of complexity and its relation to architecture design theory by conducting a qualitative analysis and multidisciplinary critical approach through architecture and basic sciences resources. As a result, we identify chaotic architecture as the correlation of chaos theory and architecture as an independent nonlinear design theory with specific characteristics and properties.

Keywords: architecture complexity, chaos theory, fractals, nonlinear dynamic systems, nonlinear ontology

Procedia PDF Downloads 366

Authors: Archana Gupta, Rajesh Kumar

Abstract:

The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

Procedia PDF Downloads 229

Authors: Mahdiyeh Gholaminezhad

Abstract:

Context: The study focuses on the potential impact of Sorafenib on SOAT1 protein in liver cancer treatment, addressing the need for more effective therapeutic options. Research aim: To explore the effects of Sorafenib on the activity of SOAT1 protein in liver cancer cells. Methodology: Molecular docking was employed to analyze the interaction between Sorafenib and SOAT1 protein. Findings: The study revealed a significant effect of Sorafenib on the stability and activity of SOAT1 protein, suggesting its potential as a treatment for liver cancer. Theoretical importance: This research highlights the molecular mechanism underlying Sorafenib's anti-cancer properties, contributing to the understanding of its therapeutic effects. Data collection: Data on the molecular structure of Sorafenib and SOAT1 protein were obtained from computational simulations and databases. Analysis procedures: Molecular docking simulations were performed to predict the binding interactions between Sorafenib and SOAT1 protein. Question addressed: How does Sorafenib influence the activity of SOAT1 protein and what are the implications for liver cancer treatment? Conclusion: The study demonstrates the potential of Sorafenib as a targeted therapy for liver cancer by affecting the activity of SOAT1 protein. Reviewers' Comments: The study provides valuable insights into the molecular basis of Sorafenib's action on SOAT1 protein, suggesting its therapeutic potential. To enhance the methodology, the authors could consider validating the docking results with experimental data for further validation.

Keywords: liver cancer, sorafenib, SOAT1, molecular docking

Procedia PDF Downloads 13

Authors: S. Chandrasekaran, S. Nandita, M. Shivathmika, Srikrishnan Shivakumar

Abstract:

The objective of the research work is to analyze the computational chemical-composition of carbohydrates in the context of healthcare informatics. The computation involves the representation of complex chemical molecular structure of carbohydrate using graph theory and in a deployable Chemical Markup Language (CML). The parallel molecular structure of the chemical molecules with or without other adulterants for the sake of business profit can be analyzed in terms of robustness and derivatization measures. The rural healthcare program should create awareness in malnutrition to reduce ill-effect of decomposition and help the consumers to know the level of such energy storage mixtures in a quantitative way. The earlier works were based on the empirical and wet data which can vary from time to time but cannot be made to reuse the results of mining. The work is carried out on the quantitative computational chemistry on carbohydrates to provide a safe and secure right to food act and its regulations.

Keywords: carbohydrates, chemical-composition, chemical markup, robustness, food safety

Procedia PDF Downloads 371

Authors: Freddy Patricio Moncayo-Matute, Pablo Gerardo Peña-Tapia, Vázquez-Silva Efrén, Paúl Bolívar Torres-Jara, Diana Patricia Moya-Loaiza, Gabriela Abad-Farfán

Abstract:

This study describes a clinical case and the results on the application of additive manufacturing for the surgical planning in the removal of a cranial spheno-orbital meningioma. It is verified that the use of personalized anatomical models and cutting guides helps to manage the cranial anomalies approach. The application of additive manufacturing technology: Fused Deposition Modeling (FDM), as a low-cost alternative, enables the printing of the test anatomical model, which in turn favors the reduction of surgery time, as well the morbidity rate reduction too. And the printing of the personalized cutting guide, which constitutes a valuable aid to the surgeon in terms of improving the intervention precision and reducing the invasive effect during the craniotomy. As part of the results, post-surgical follow-up is included as an instrument to verify the patient's recovery and the validity of the procedure.

Keywords: surgical planning, additive manufacturing, rapid prototyping, fused deposition modeling, custom anatomical model

Procedia PDF Downloads 87

Authors: Mohammad Asadpour, Gholamreza Razmi, Gholamreza Mohammadi, Abolghasem Naghibi

Abstract:

Cryptosporidium Spp., protozoan parasites of the phylum Apicomplexa, have a wide spectrum of hosts including humans, domestic animals and wild mammals, birds, reptiles, amphibians and fish. Dairy cattle have been identified in numerous reports as a major source of environmental contamination with this pathogen. In this study, a Polymerase Chain Reaction (PCR), Restriction Fragment Length Polymorphism (RFLP) analysis of the Small-Subunit (SSU) rRNA gene was used to detect and identify Cryptosporidium Spp. in 300 fecal specimens from 1 to 30 days pre-wean calves in 10 farms in Mashhad, Iran. Eighty five (28.3%) and forty five (15%) of the specimens were positive for Cryptosporidium by microscopic and PCR examination respectively. Restriction digestion of the PCR products by VSPI and Ssp1 restriction enzymes and analysis of sequence data revealed the presence of C. parvum, bovine genotype in all isolates. Our findings suggest that cattle can be a source of Cryptosporidial infections for humans and animals in Mashhad area. This is the first published description of Cryptosporidium sub genotyping in Mashhad.

Keywords: cryptosporidium, genotype, dairy calves, 18S rRNA, Mashhad

Procedia PDF Downloads 410

Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

Abstract:

The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

Procedia PDF Downloads 449