Search results for: molecular recognition

Authors: Valentina Zhang

Abstract:

While facial expression is a complex and individualized behavior, all facial emotion recognition (FER) systems known to us rely on a single facial representation and are trained on universal data. We conjecture that: (i) different facial representations can provide different, sometimes complementing views of emotions; (ii) when employed collectively in a discussion group setting, they enable more accurate emotion reading which is highly desirable in autism care and other applications context sensitive to errors. In this paper, we first study FER using pixel-based DL vs semantics-based DL in the context of deepfake videos. Our experiment indicates that while the semantics-trained model performs better with articulated facial feature changes, the pixel-trained model outperforms on subtle or rare facial expressions. Armed with these findings, we have constructed an adaptive FER system learning from both types of models for dyadic or small interacting groups and further leveraging the synthesized group emotions as the ground truth for individualized FER training. Using a collection of group conversation videos, we demonstrate that FER accuracy and personalization can benefit from such an approach.

Keywords: neurodivergence care, facial emotion recognition, deep learning, ground truth for supervised learning

Procedia PDF Downloads 112

Authors: B. Afsharipoor, E. Nazemi

Abstract:

Artificial neural networks (ANNs) are powerful tool for prediction which can be trained based on a set of examples and thus, it would be useful for nonlinear image processing. The present paper reviews several paper regarding applications of ANN in image processing to shed the light on advantage and disadvantage of ANNs in this field. Different steps in the image processing chain including pre-processing, enhancement, segmentation, object recognition, image understanding and optimization by using ANN are summarized. Furthermore, results on using multi artificial neural networks are presented.

Keywords: neural networks, image processing, segmentation, object recognition, image understanding, optimization, MANN

Procedia PDF Downloads 369

Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

Abstract:

Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

Procedia PDF Downloads 449

Authors: M. Dehestani, M. Ghasemi-Kooch

Abstract:

In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.

Keywords: adsorption, chlorophyll, interaction, molecular dynamics simulation, nanotube

Procedia PDF Downloads 211

Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

Abstract:

We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

Procedia PDF Downloads 278

Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

Abstract:

Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

Procedia PDF Downloads 116

Authors: Rubin Dan, Xingcai Wang, Ziyang Chen

Abstract:

A chaotic time series noise reduction method based on the fusion of the local projection method, wavelet transform, and particle swarm algorithm (referred to as the LW-PSO method) is proposed to address the problem of false recognition due to noise in the recognition process of chaotic time series containing noise. The method first uses phase space reconstruction to recover the original dynamical system characteristics and removes the noise subspace by selecting the neighborhood radius; then it uses wavelet transform to remove D1-D3 high-frequency components to maximize the retention of signal information while least-squares optimization is performed by the particle swarm algorithm. The Lorenz system containing 30% Gaussian white noise is simulated and verified, and the phase space, SNR value, RMSE value, and K value of the 0-1 test method before and after noise reduction of the Schreiber method, local projection method, wavelet transform method, and LW-PSO method are compared and analyzed, which proves that the LW-PSO method has a better noise reduction effect compared with the other three common methods. The method is also applied to the classical system to evaluate the noise reduction effect of the four methods and the original system identification effect, which further verifies the superiority of the LW-PSO method. Finally, it is applied to the Chengdu rainfall chaotic sequence for research, and the results prove that the LW-PSO method can effectively reduce the noise and improve the chaos recognition rate.

Keywords: Schreiber noise reduction, wavelet transform, particle swarm optimization, 0-1 test method, chaotic sequence denoising

Procedia PDF Downloads 165

Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

Abstract:

Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

Procedia PDF Downloads 46

Authors: Hamdi Amroun, Yacine Benziani, Mehdi Ammi

Abstract:

In this paper, we want to determine whether the accurate prediction of nicotine concentration can be obtained by using a network of smart objects and an e-cigarette. The approach consists of, first, the recognition of factors influencing smoking cessation such as physical activity recognition and participant’s behaviors (using both smartphone and smartwatch), then the prediction of the configuration of the e-cigarette (in terms of nicotine concentration, power, and resistance of e-cigarette). The study uses a network of commonly connected objects; a smartwatch, a smartphone, and an e-cigarette transported by the participants during an uncontrolled experiment. The data obtained from sensors carried in the three devices were trained by a Long short-term memory algorithm (LSTM). Results show that our LSTM-based model allows predicting the configuration of the e-cigarette in terms of nicotine concentration, power, and resistance with a root mean square error percentage of 12.9%, 9.15%, and 11.84%, respectively. This study can help to better control consumption of nicotine and offer an intelligent configuration of the e-cigarette to users.

Keywords: Iot, activity recognition, automatic classification, unconstrained environment

Procedia PDF Downloads 201

Authors: Reza Shakoori

Abstract:

This paper presents a structural correction of Arabic and Persian strokes using manipulation of their chain codes in order to improve the rate and performance of Persian and Arabic handwritten word recognition systems. It collects pure and effective features to represent a character with one consolidated feature vector and reduces variations in order to decrease the number of training samples and increase the chance of successful classification. Our results also show that how the proposed approaches can simplify classification and consequently recognition by reducing variations and possible noises on the chain code by keeping orientation of characters and their backbone structures.

Keywords: Arabic, chain code normalization, OCR systems, image processing

Procedia PDF Downloads 373

Authors: Jamshaid ul Rahman, Akhter Ali, Adnan Manzoor

Abstract:

Learning-based systems have received increasing interest in recent years; recognition structures, including end-to-end speak recognition, are one of the hot topics in this area. A famous work on end-to-end speaker verification by using Angular Softmax Loss gained significant importance and is considered useful to directly trains a discriminative model instead of the traditional adopted i-vector approach. The margin-based strategy in angular softmax is beneficial to learn discriminative speaker embeddings where the random selection of margin values is a big issue in additive angular margin and multiplicative angular margin. As a better solution in this matter, we present an alternative approach by introducing a bit similar form of an additive parameter that was originally introduced for face recognition, and it has a capacity to adjust automatically with the corresponding margin values and is applicable to learn more discriminative features than the Softmax. Experiments are conducted on the part of Fisher dataset, where it observed that the additive parameter with angular softmax to train the front-end and probabilistic linear discriminant analysis (PLDA) in the back-end boosts the performance of the structure.

Keywords: additive parameter, angular softmax, speaker verification, PLDA

Procedia PDF Downloads 73

Authors: Mohamed Moussaoui

Abstract:

A series of thirty-one potential inhibitors targeting the epidermal growth factor receptor kinase (EGFR), derived from quinazoline, underwent 3D-QSAR analysis using CoMFA and CoMSIA methodologies. The training and test sets of quinazoline derivatives were utilized to construct and validate the QSAR models, respectively, with dataset alignment performed using the lowest energy conformer of the most active compound. The best-performing CoMFA and CoMSIA models demonstrated impressive determination coefficients, with R² values of 0.981 and 0.978, respectively, and Leave One Out cross-validation determination coefficients, Q², of 0.645 and 0.729, respectively. Furthermore, external validation using a test set of five compounds yielded predicted determination coefficients, R² test, of 0.929 and 0.909 for CoMFA and CoMSIA, respectively. Building upon these promising results, eighteen new compounds were designed and assessed for drug likeness and ADMET properties through in silico methods. Additionally, molecular docking studies were conducted to elucidate the binding interactions between the selected compounds and the enzyme. Detailed molecular dynamics simulations were performed to analyze the stability, conformational changes, and binding interactions of the quinazoline derivatives with the EGFR kinase. These simulations provided deeper insights into the dynamic behavior of the compounds within the active site. This comprehensive analysis enhances the understanding of quinazoline derivatives as potential anti-cancer agents and provides valuable insights for lead optimization in the early stages of drug discovery, particularly for developing highly potent anticancer therapeutics

Keywords: 3D-QSAR, CoMFA, CoMSIA, ADMET, molecular docking, quinazoline, molecular dynamic, egfr inhibitors, lung cancer, anticancer

Procedia PDF Downloads 14

Authors: Han Xue, Zhang Lanyue

Abstract:

In order to seek more effective feature extraction technology, feature extraction method based on MFCC combined with vector hydrophone is exposed in the paper. The sound pressure signal and particle velocity signal of two kinds of ships are extracted by using MFCC and its evolution form, and the extracted features are fused by using fisher-ratio and correlated distance criterion. The features are then identified by BP neural network. The results showed that MFCC, First-Order Differential MFCC and Second-Order Differential MFCC features can be used as effective features for recognition of underwater targets, and the fusion feature can improve the recognition rate. Moreover, the results also showed that the recognition rate of the particle velocity signal is higher than that of the sound pressure signal, and it reflects the superiority of vector signal processing.

Keywords: vector information, MFCC, differential MFCC, fusion feature, BP neural network

Procedia PDF Downloads 494

Authors: Zainab S. Abdullahi, Zakariyya H. Abdullahi, Sahnun Dahiru

Abstract:

Student attendance in schools is a very important aspect in school management record. In recent years, security systems have become one of the most demanding systems in school. Every institute have its own method of taking attendance, many schools in Nigeria use the old fashion way of taking attendance. That is writing the students name and registration number in a paper and submitting it to the lecturer at the end of the lecture which is time-consuming and insecure, because some students can write for their friends without the lecturer’s knowledge. In this paper, we propose a system that takes attendance using face recognition. There are many automatic methods available for this purpose i.e. biometric attendance, but they all waste time, because the students have to follow a queue to put their thumbs on a scanner which is time-consuming. This attendance is recorded by using a camera attached in front of the class room and capturing the student images, detect the faces in the image and compare the detected faces with database and mark the attendance. The principle component analysis was used to recognize the faces detected with a high accuracy rate. The paper reviews the related work in the field of attendance system, then describe the system architecture, software algorithm and result.

Keywords: attendance system, face detection, face recognition, PCA

Procedia PDF Downloads 334

Authors: Aishatu Ibrahim Birma, Aminu Tukur, Abdulkarim Abbass Gora

Abstract:

Machine translation plays a vital role in the Field of Natural Language Processing (NLP), breaking down language barriers and enabling communication across diverse communities. In the context of Hausa, a widely spoken language in West Africa, mainly in Nigeria, effective translation systems are essential for enabling seamless communication and promoting cultural exchange. However, due to the unique linguistic characteristics of Hausa, accurate translation remains a challenging task. The research proposes an approach to improving the machine learning translation of Hausa by integrating Named Entity Recognition (NER) techniques. Named entities, such as person names, locations, organizations, and dates, are critical components of a language's structure and meaning. Incorporating NER into the translation process can enhance the quality and accuracy of translations by preserving the integrity of named entities and also maintaining consistency in translating entities (e.g., proper names), and addressing the cultural references specific to Hausa. The NER will be incorporated into Neural Machine Translation (NMT) for the Hausa to English Translation.

Keywords: machine translation, natural language processing (NLP), named entity recognition (NER), neural machine translation (NMT)

Procedia PDF Downloads 15

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

Abstract:

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

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

Procedia PDF Downloads 206

Authors: Girma Yohannis Bade, Olga Kolesnikova, Grigori Sidorov

Abstract:

Named entity recognition (NER) is a building block for information extraction. Though the information extraction process has been automated using a variety of techniques to find and extract a piece of relevant information from unstructured documents, the discovery of targeted knowledge still poses a number of research difficulties because of the variability and lack of structure in Web data. NER, a subtask of information extraction (IE), came to exist to smooth such difficulty. It deals with finding the proper names (named entities), such as the name of the person, country, location, organization, dates, and event in a document, and categorizing them as predetermined labels, which is an initial step in IE tasks. This survey paper presents the roles and importance of NER to IE from the perspective of different algorithms and application area domains. Thus, this paper well summarizes how researchers implemented NER in particular application areas like finance, medicine, defense, business, food science, archeology, and so on. It also outlines the three types of sequence labeling algorithms for NER such as feature-based, neural network-based, and rule-based. Finally, the state-of-the-art and evaluation metrics of NER were presented.

Keywords: the role of NER, named entity recognition, information extraction, sequence labeling algorithms, named entity application area

Procedia PDF Downloads 53

Authors: Reza Aghayan

Abstract:

Numerically invariant signatures were introduced as a new paradigm of the invariant recognition for visual objects modulo a certain group of transformations. This paper shows that the current formulation suffers from noise and indeterminacy in the resulting joint group-signatures and applies the n-difference technique and the m-mean signature method to minimize their effects. In our experimental results of applying the proposed numerical scheme to generate joint group-invariant signatures, the sensitivity of some parameters such as regularity and mesh resolution used in the algorithm will also be examined. Finally, several interesting observations are made.

Keywords: Euclidean and affine geometry, differential invariant G-signature curves, numerically invariant joint G-signatures, object recognition, noise, indeterminacy

Procedia PDF Downloads 369

Authors: Siyao Zhu, Yifang Xu

Abstract:

After natural and man-made disasters, robots can bypass the danger, expedite the search, and acquire unprecedented situational awareness to design rescue plans. The hands-free requirement from the first responders excludes the use of tedious manual control and operation. In unknown, unstructured, and obstructed environments, natural-language-based supervision is not amenable for first responders to formulate, and is difficult for robots to understand. Brain-computer interface is a promising option to overcome the limitations. This study aims to test the feasibility of using electroencephalography (EEG) signals to decode human intentions and detect the level of consensus on robot-provided information. EEG signals were classified using machine-learning and deep-learning methods to discriminate search intentions and agreement perceptions. The results show that the average classification accuracy for intention recognition and consensus assessment is 67% and 72%, respectively, proving the potential of incorporating recognizable users’ bioelectrical responses into advanced robot-assisted systems for emergency response.

Keywords: consensus assessment, electroencephalogram, emergency response, human-robot collaboration, intention recognition, search and rescue

Procedia PDF Downloads 65

Authors: Samanwita Paul

Abstract:

Borrowing from Kabeer’s framework of empowerment, participation of women at Panchayat level politics (grassroots level of politics in India) has been conceptualized as a resource in the study and the impact of the same in influencing the policies at the grassroots as an agency. The study attempts to examine such intricacies in the dynamics of participation and policy formulation at the Panchayat level and to assess its overall impact in altering the recognition and redistribution of women. A conscious attempt has been made to go beyond formal politics and consider participants of the informal political processes as subjects of the study. Primary surveys were conducted for data collection in 4 Panchayat villages (from Jalpaiguri district in West Bengal) of which 2 wards from each were selected based on the nature of reservation of the panchayat seats. In-depth interviews with the Panchayat members and an approximate of 80 voters from each of the villages were conducted. This has been further analyzed with the aid of appropriate statistical tools and narratives. Preliminary findings show that women from vulnerable sections tend to participate more in the political process since it offers them a means of negotiating with their vulnerabilities however in case of its impact on policy formulation, the effect of women’s participation does to appear to be as profound.

Keywords: recognition, redistribution, political participation, women

Procedia PDF Downloads 112

Authors: Jalal Karam

Abstract:

The methods of Fourier, Laplace, and Wavelet Transforms provide transfer functions and relationships between the input and the output signals in linear time invariant systems. This paper shows the equivalence among these three methods and in each case presenting an application of the appropriate (Fourier, Laplace or Wavelet) to the convolution theorem. In addition, it is shown that the same holds for a direct integration method. The Biorthogonal wavelets Bior3.5 and Bior3.9 are examined and the zeros distribution of their polynomials associated filters are located. This paper also presents the significance of utilizing wavelets as effective tools in processing speech signals for common multimedia applications in general, and for recognition and compression in particular. Theoretically and practically, wavelets have proved to be effective and competitive. The practical use of the Continuous Wavelet Transform (CWT) in processing and analysis of speech is then presented along with explanations of how the human ear can be thought of as a natural wavelet transformer of speech. This generates a variety of approaches for applying the (CWT) to many paradigms analysing speech, sound and music. For perception, the flexibility of implementation of this transform allows the construction of numerous scales and we include two of them. Results for speech recognition and speech compression are then included.

Keywords: continuous wavelet transform, biorthogonal wavelets, speech perception, recognition and compression

Procedia PDF Downloads 381

Authors: Mahdi Asghari

Abstract:

The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, Hydrodynamic Cavitation, Cavitation Reactor, Fuel Oil

Procedia PDF Downloads 94

Authors: A. Rezaei, M. Huisman, W. Van Paepegem

Abstract:

Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

Procedia PDF Downloads 131

Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

Abstract:

Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

Procedia PDF Downloads 144

Authors: Natalia Lukasik, Ewa Wagner-Wysiecka

Abstract:

Development of selective, fast-responsive, and economical sensors for diverse ions detection and determination is one of the most extensively studied areas due to its importance in the field of clinical, environmental and industrial analysis. Among chemical sensors, vast popularity has gained ionophore-based optical sensors, where the generated analytical signal is a consequence of the molecular recognition of ion by the ionophore. Change of color occurring during host-guest interactions allows for quantitative analysis and for 'naked-eye' detection without the need of using sophisticated equipment. An example of application of such sensors is colorimetric detection of iron(III) cations. Iron as one of the most significant trace elements plays roles in many biochemical processes. For these reasons, the development of reliable, fast, and selective methods of iron ions determination is highly demanded. Taking all mentioned above into account a chromogenic amide derivative of 3,4-dihydroxybenzoic acid was synthesized, and its ability to iron(III) recognition was tested. To the best of authors knowledge (according to chemical abstracts) the obtained ligand has not been described in the literature so far. The catechol moiety was introduced to the ligand structure in order to mimic the action of naturally occurring siderophores-iron(III)-selective receptors. The ligand–ion interactions were studied using spectroscopic methods: UV-Vis spectrophotometry and infrared spectroscopy. The spectrophotometric measurements revealed that the amide exhibits affinity to iron(III) in dimethyl sulfoxide and fully aqueous solution, what is manifested by the change of color from yellow to green. Incorporation of the tested amide into a polymeric matrix (cellulose triacetate) ensured effective recognition of iron(III) at pH 3 with the detection limit 1.58×10⁻⁵ M. For the obtained sensor material parameters like linear response range, response time, selectivity, and possibility of regeneration were determined. In order to evaluate the effect of the size of the sensing material on iron(III) detection nanospheres (in the form of nanoemulsion) containing the tested amide were also prepared. According to DLS (dynamic light scattering) measurements, the size of the nanospheres is 308.02 ± 0.67 nm. Work parameters of the nanospheres were determined and compared with cellulose triacetate-based material. Additionally, for fast, qualitative experiments the test strips were prepared by adsorption of the amide solution on a glass microfiber material. Visual limit of detection of iron(III) at pH 3 by the test strips was estimated at the level 10⁻⁴ M. In conclusion, reported here amide derived from 3,4- dihydroxybenzoic acid proved to be an effective candidate for optical sensing of iron(III) in fully aqueous solutions. N. L. kindly acknowledges financial support from National Science Centre Poland the grant no. 2017/01/X/ST4/01680. Authors thank for financial support from Gdansk University of Technology grant no. 032406.

Keywords: ion-selective optode, iron(III) recognition, nanospheres, optical sensor

Procedia PDF Downloads 125

Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

Abstract:

In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

Procedia PDF Downloads 264

Authors: Osvaldo N. Oliveira Jr.

Abstract:

The control of molecular architecture inherent in some experimental methods to produce nanostructured films has had great impact on devices of various types, including sensors and biosensors. The self-assembly monolayers (SAMs) and the electrostatic layer-by-layer (LbL) techniques, for example, are now routinely used to produce tailored architectures for biosensing where biomolecules are immobilized with long-lasting preserved activity. Enzymes, antigens, antibodies, peptides and many other molecules serve as the molecular recognition elements for detecting an equally wide variety of analytes. The principles of detection are also varied, including electrochemical methods, fluorescence spectroscopy and impedance spectroscopy. In this presentation an overview will be provided of biosensors made with nanostructured films to detect antibodies associated with tropical diseases and HIV, in addition to detection of analytes of medical interest such as cholesterol and triglycerides. Because large amounts of data are generated in the biosensing experiments, use has been made of computational and statistical methods to optimize performance. Multidimensional projection techniques such as Sammon´s mapping have been shown more efficient than traditional multivariate statistical analysis in identifying small concentrations of anti-HIV antibodies and for distinguishing between blood serum samples of animals infected with two tropical diseases, namely Chagas´ disease and Leishmaniasis. Optimization of biosensing may include a combination of another information visualization method, the Parallel Coordinate technique, with artificial intelligence methods in order to identify the most suitable frequencies for reaching higher sensitivity using impedance spectroscopy. Also discussed will be the possible convergence of technologies, through which machine learning and other computational methods may be used to treat data from biosensors within an expert system for clinical diagnosis.

Keywords: clinical diagnosis, information visualization, nanostructured films, layer-by-layer technique

Procedia PDF Downloads 307

Authors: Neziha Jaouedi, Noureddine Boujnah, Mohamed Salim Bouhlel

Abstract:

In the framework of human machine interaction systems enhancement, we focus throw this paper on human behavior analysis and action recognition. Human behavior is characterized by actions and reactions duality (movements, psychological modification, verbal and emotional expression). It’s worth noting that many information is hidden behind gesture, sudden motion points trajectories and speeds, many research works reconstructed an information retrieval issues. In our work we will focus on motion extraction, tracking and action recognition using wavelet network approaches. Our contribution uses an analysis of human subtraction by Gaussian Mixture Model (GMM) and body movement through trajectory models of motion constructed from kalman filter. These models allow to remove the noise using the extraction of the main motion features and constitute a stable base to identify the evolutions of human activity. Each modality is used to recognize a human action using wavelets of derived beta distributions approach. The proposed approach has been validated successfully on a subset of KTH and UCF sports database.

Keywords: feautures extraction, human action classifier, wavelet neural network, beta wavelet

Procedia PDF Downloads 386

Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

Abstract:

A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

Procedia PDF Downloads 23

Authors: Seo-Hee Kim, Kee-Won Kim, Seung-Hoon Kim

Abstract:

The most important elements of a novel are the characters, events and background. The background represents the time, place and situation that character appears, and conveys event and atmosphere more realistically. If readers have the proper knowledge about background of novels, it may be helpful for understanding the atmosphere of a novel and choosing a novel that readers want to read. In this paper, we are targeting Korean historical novels because spatio-temporal background especially performs an important role in historical novels among the genre of Korean novels. To the best of our knowledge, we could not find previous study that was aimed at Korean novels. In this paper, we build a Korean historical national dictionary. Our dictionary has historical places and temple names of kings over many generations as well as currently existing spatial words or temporal words in Korean history. We also present a method for recognizing spatio-temporal background based on patterns of phrasal words in Korean sentences. Our rules utilize postposition for spatial background recognition and temple names for temporal background recognition. The knowledge of the recognized background can help readers to understand the flow of events and atmosphere, and can use to visualize the elements of novels.

Keywords: data mining, Korean historical novels, Korean linguistic feature, spatio-temporal background

Procedia PDF Downloads 248