Search results for: probing molecule

Authors: S. N. Derrar, M. Sekkal-Rahal

Abstract:

The Nonlinear optics (NLO) technique is widely used in the field of biological imaging. In fact, grafting biological entities with a high NLO response on tissues and cells enhances the NLO responses of these latter, and ameliorates, consequently, their biological imaging quality. In this optics, we carried out a theoretical study, in the aim of analyzing the peptide bonds created between alanine amino acid and both unnatural amino acids: L-Dopa and Azatryptophan, respectively. Ramachandran plots have been performed for these systems, and their structural parameters have been analyzed. The NLO responses of these peptides have been reported by calculating the first hyperpolarizability values of all the minima found on the plots. The use of such unnatural amino acids as endogenous probing molecules has been investigated through this study. The Density Functional Theory (DFT) has been used for structural properties, while the Second-order Møller-Plesset Perturbation Theory (MP2) has been employed for the NLO calculations.

Keywords: biological imaging, hyperpolarizability, nonlinear optics, probing molecule

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Authors: Kaarour Abdelkrim, Ouardi Okkacha, Meskine Mohamed

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In this study, the υ_4 fundamental band of 12CD4 molecule has been studied by infrared spectroscopy with high resolution. Using XTDS and SPEVIEW software and the tensor formalism developed by ICB (laboratoire interdisciplinaire de Bourgogne) to several lines have been assigned and fitted with a standard deviation acceptable. This analysis allowed us to calculate several parameters of the molecule 12 CD4.

Keywords: XTDS, SPEVIEW, tetrahedral tensorial formalism, rovibrational band

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Authors: Nayla El-Kork, Farah Korjieh, Ahmed Bentiba, Mahmoud Korek

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Ab-initio calculations have been performed to investigate the spectroscopic constants for the diatomic compound BeF. Values of the internuclear distance Re, the harmonic frequency ωe, the rotational constants Be, the electronic transition energy with respect to the ground state Te, the eignvalues Ev, the abscissas of the turning points Rmin, Rmax, the rotational constants Bv and the centrifugal distortion constants Dv have been calculated for the molecule’s ground and excited electronic states. Results are in agreement with experimental data.

Keywords: spectroscopic constant, potential energy curve, diatomic molecule, spectral analysis

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

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Authors: Tapas Goswami, Debabrata Goswami

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We have studied the changes in ground state recovery dynamics of IR 144 dye using degenerate transient absorption spectroscopy technique when going from homogeneous solution phase to heterogeneous partially miscible liquid/liquid interface. Towards this aim, we set up a partially miscible liquid/liquid interface in which dye is insoluble in one solvent carbon tetrachloride (CCl₄) layer and soluble in other solvent dimethyl sulphoxide (DMSO). A gradual increase in ground state recovery time of the dye molecule is observed from homogenous bulk solution to more heterogeneous environment interface layer. In the bulk solution charge distribution of dye molecule is in equilibrium with polar DMSO solvent molecule. Near the interface micro transportation of non-polar solvent, CCl₄ disturbs the solvent equilibrium in DMSO layer and it relaxes to a new equilibrium state corresponding to a new charge distribution of dye with a heterogeneous mixture of polar and non-polar solvent. In this experiment, we have measured the time required for the dye molecule to relax to the new equilibrium state in different heterogeneous environment. As a result, dye remains longer time in the excited state such that even it can populate more triplet state. The present study of ground state recovery dynamics of a cyanine dye molecule in different solvent environment provides the important characteristics of effect of solvation on excited life time of a dye molecule.

Keywords: excited state, ground state recovery, solvation, transient absorption

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Authors: De-Shin Liu, Po-Chun Wen, Zhen-Wei Zhuang, Hsueh-Chih Liu, Pei-Chen Huang

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Wafer probing tests play an important role in semiconductor manufacturing procedures in accordance with the yield and reliability requirement of the wafer after the backend-of-the-line process. Accordingly, the stable physical and electrical contact between the probe and the tested wafer during wafer probing is regarded as an essential issue in identifying the known good die. The probe card can be integrated with multiple probe needles, which are classified as vertical, cantilever and micro-electro-mechanical systems type probe selections. Among all potential probe types, the vertical probe has several advantages as compared with other probe types, including maintainability, high probe density and feasibility for high-speed wafer testing. In the present study, the mechanical response of the wafer probing test with the vertical cobra probe on 720 μm thick silicon (Si) substrate with a 1.4 μm thick aluminum (Al) pad is investigated by the experiment and transient dynamic simulation approach. Because the deformation mechanism of the vertical cobra probe is determined by both bending and buckling mechanisms, the stable correlation between contact forces and overdrive (OD) length must be carefully verified. Moreover, the decent OD length with corresponding contact force contributed to piercing the native oxide layer of the Al pad and preventing the probing test-induced damage on the interconnect system. Accordingly, the scratch depth of the Al pad under various OD lengths is estimated by the atomic force microscope (AFM) and simulation work. In the wafer probing test configuration, the contact phenomenon between the probe needle and the tested object introduced large deformation and twisting of mesh gridding, causing the subsequent numerical divergence issue. For this reason, the arbitrary Lagrangian-Eulerian method is utilized in the present simulation work to conquer the aforementioned issue. The analytic results revealed a slight difference when the OD is considered as 40 μm, and the simulated is almost identical to the measured scratch depths of the Al pad under higher OD lengths up to 70 μm. This phenomenon can be attributed to the unstable contact of the probe at low OD length with the scratch depth below 30% of Al pad thickness, and the contact status will be being stable when the scratch depth over 30% of pad thickness. The splash of the Al pad is observed by the AFM, and the splashed Al debris accumulates on a specific side; this phenomenon is successfully simulated in the transient dynamic simulation. Thus, the preferred testing OD lengths are found as 45 μm to 70 μm, and the corresponding scratch depths on the Al pad are represented as 31.4% and 47.1% of Al pad thickness, respectively. The investigation approach demonstrated in this study contributed to analyzing the mechanical response of wafer probing test configuration under large strain conditions and assessed the geometric designs and material selections of probe needles to meet the requirement of high resolution and high-speed wafer-level probing test for thinned wafer application.

Keywords: wafer probing test, vertical probe, probe mark, mechanical response, FEA simulation

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Authors: Hiroyuki Aoki

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

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

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Authors: Bowen Ding, Yihao Kuang

Abstract:

In recent years, large-scale pre-trained language models have achieved state-of-the-art performance on a variety of natural language processing tasks. The word vectors produced by these language models can be viewed as dense encoded presentations of natural language that in text form. However, it is unknown how much linguistic information is encoded and how. In this paper, we construct several corresponding probing tasks for multiple linguistic information to clarify the encoding capabilities of different language models and performed a visual display. We firstly obtain word presentations in vector form from different language models, including BERT, ELMo, RoBERTa and GPT. Classifiers with a small scale of parameters and unsupervised tasks are then applied on these word vectors to discriminate their capability to encode corresponding linguistic information. The constructed probe tasks contain both semantic and syntactic aspects. The semantic aspect includes the ability of the model to understand semantic entities such as numbers, time, and characters, and the grammatical aspect includes the ability of the language model to understand grammatical structures such as dependency relationships and reference relationships. We also compare encoding capabilities of different layers in the same language model to infer how linguistic information is encoded in the model.

Keywords: language models, probing task, text presentation, linguistic information

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Authors: Nikhil Agrawal, Adam A. Skelton

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Alzheimer’s disease (AD) is one of the most common forms of dementia, which is caused by misfolding and aggregation of amyloid beta (Aβ) peptides into amyloid-β fibrils (Aβ fibrils). To disrupt the remodeling of Aβ fibrils, a number of candidate molecules have been proposed. To study the molecular mechanisms of Aβ fibrils remodeling we performed a series of all-atom molecular dynamics simulations, a total time of 3µs, in explicit solvent. Several previously undiscovered candidate molecule-Aβ fibrils binding modes are unraveled; one of which shows the direct conformational change of the Aβ fibril by understanding the physicochemical factors responsible for binding and subsequent remodeling of Aβ fibrils by the candidate molecule, open avenues into structure-based drug design for AD can be opened.

Keywords: alzheimer’s disease, amyloid, MD simulations, misfolded protein

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Authors: Riya Mishra, Trayambak Tiwari, Anju Lata Singh, I. L. Singh, Tara Singh

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Decrement in vigilance task performance echoes impediment in effortful attention; here attention fluctuated in the realm of external and internal milieu of a person. To examine this fluctuation across time period, we employed two experiments of vigilance task with variation in thought probing rate, which was embedded in the task. The thought probe varies in terms of <2 minute per thought probe and <4 minute per thought probe during vigilance task. A 2x4 repeated measure factorial design was used. 15 individuals participated in this study with an age range of 20-26 years. It was found that thought probing rate has a negative trend with vigilance task performance whereas the subjective measures of mind-wandering have a positive relation with thought probe rate.

Keywords: criterion response, mental status, mind-wandering, thought probe, vigilance

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: K. Żak, S. Przetocka, R. Kitel, K. Guzik, B. Musielak, S. Malicki, G. Dubin, T. A. Holak

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Studies on tumor genesis revealed a number of factors that may potentially serve as molecular targets for immunotherapies. One of such promising targets are PD1 and PDL1 proteins. PD1 (Programmed cell death protein 1) is expressed by activated T cells and plays a critical role in modulation of the host's immune response. One of the PD1 ligands -PDL1- is expressed by macrophages, monocytes and cancer cells which exploit it to avoid immune attack. The notion of the mechanisms used by cancer cells to block the immune system response was utilized in the development of therapies blocking PD1-PDL1 interaction. Up to date, human PD1-PDL1 complex has not been crystallized and structure of the mouse-human complex does not provide a complete view of the molecular basis of PD1-PDL1 interactions. The purpose of this study is to obtain crystal structure of the human PD1-PDL1 complex which shall allow rational design of small molecule inhibitors of the interaction. In addition, the study presents results of binding small-molecules to PD1 and fragment docking towards PD1 protein which will facilitate the design and development of small–molecule inhibitors of PD1-PDL1 interaction.

Keywords: PD1, PDL1, cancer, small molecule, drug discovery

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Authors: Vishnu Varthan Vaithiyalingam Jagannathan, Lakshmi Karunanidhi Santhanalakshmi, Srividya Ammayappan Rajam

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Formononetin is the O-Methoxy Flavonol that has many pharmacological activities, which belongs to the flavonoid family. In the current study, activity of this molecule was evaluated in lung cancer cell lines. In general, flavonoids possess certain anticancer mechanism. Being a flavonoid subfamily, this molecule was subjected to evaluate cytotoxicity assay by MTT ((3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide)) stain, mode of cell death assay stained by acridine orange and ethidium bromide and Evaluation of Apoptosis pathway (extrinsic or intrinsic) by Caspase 3/7 stain and Rhodamine-123 stain. From the results, we could able to confirm that the investigatory molecule formononetin has anticancer activity and in future, the study will propose to evaluate the formononetin action against genetic changes occurs during lung cancer progression.

Keywords: Caspase 3/7, formononetin, lung cancer, Rhodamine-123

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Authors: Ouardi Okkacha, Kaarour Abedlkrim, Meskine Mohamed

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The effective Hamiltonians are widely used in molecular spectroscopy for the interpretation of the vibration-rotation spectra. Their construction is an ambiguous procedure due to the existence of unitary transformations that change the effective Hamiltonian but do not change its eigenvalues. As a consequence of this ambiguity, it may happen that some parameters of effective Hamiltonians cannot be recovered from experimental data in a unique way. The type of admissible transformations which keeps the operator form of the effective Hamiltonian unaltered and the number of empirically determinable parameters strongly depend on the symmetry type of a molecule (asymmetric top, spherical top, and so on) and on the degeneracy of the vibrational state. In this work, we report the study of the ambiguity of effective Hamiltonian for the fundamental degenerate states v3 of the Molecule 12CD4.

Keywords: 12CD4, high-resolution infrared spectra, tetrahedral tensorial formalism, vibrational states, rovibrational line position analysis, XTDS, SPVIEW

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Authors: M. A. Lahmer, K. Guergouri

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In this work, Kinetic Monte Carlo (KMC) method was applied to study the thermal stability of hydrogen in ZnO bulk and thin films. Our simulation includes different possible events such as interstitial hydrogen (Hi) jumps, substitutional hydrogen (HO) formation and dissociation, oxygen and zinc vacancies jumps, hydrogen-VZn complexes formation and dissociation, HO-Hi complex formation and hydrogen molecule (H2) formation and dissociation. The obtained results show that the hidden hydrogen formed during thermal annealing or at room temperature is constituted of both hydrogen molecule and substitutional hydrogen. The ratio of this constituants depends on the initial defects concentration as well as the annealing temperature. For annealing temperature below 300°C hidden hydrogen was found to be constituted from both substitutional hydrogen and hydrogen molecule, however, for higher temperature it is composed essentially from HO defects only because H2 was found to be unstable. In the other side, our results show that the remaining hydrogen amount in sample during thermal annealing depend greatly on the oxygen vacancies in the material. H2 molecule was found to be stable for thermal annealing up to 200°C, VZnHn complexes are stable up to 350°C and HO was found to be stable up to 450°C.

Keywords: ZnO, hydrogen, thermal annealing, kinetic Monte Carlo

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Authors: Jian Peng, Wenhui Xiong, Zheng Lu

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An optimal recipe of amendment (nutrients and electron acceptors) was developed and dominant indigenous benzene-degrading microorganisms were characterized in this study. Lessons were learnt from the development of the optimal amendment recipe: (1) salinity and substantial initial concentration of benzene were detrimental for benzene biodegradation; (2) large dose of amendments can shorten the lag time for benzene biodegradation occurrence; (3) toluene was an essential co-substance for promoting benzene degradation activity. The stable isotope probing study identified incorporation 13C from 13C-benzene into microorganisms, which can be considered as a direct evidence of the occurrence of benzene biodegradation. The dominant mechanism for benzene removal was identified by quantitative polymerase chain reaction analysis to be nitrate reduction. Microbial analyses (denaturing gradient gel electrophoresis and 16S ribosomal RNA) demonstrated that members of genus Dokdonella spp., Pusillimonas spp., and Advenella spp. were predominant within the microbial community and involved in the anaerobic benzene bioremediation.

Keywords: benzene, enhanced anaerobic bioremediation, stable isotope probing, biosep biotrap

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Authors: Shuyi Wu, Chuang Li, Quanshui Zheng, Luping Xu

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Stretching and snipping DNA molecule by microfluidic has important application value in gene analysis by lab on a chip. Movement, deformation and fragmenting of DNA in microfluidic are typical fluid-solid coupling problems. An efficient and common simulation system for researching the movement, deformation and fragmenting of DNA by microfluidic has not been well developed. In our study, Brownian dynamics-finite element method (BD-FEM) is used to simulate the dynamic process of stretching and fragmenting DNA by contraction flow. The shape and parameters of micro-channels are changed to optimize the stretching and fragmenting properties of DNA. Our results indicate that strain rate, resulting from contraction microchannel, is the main control parameter for stretching and fragmenting DNA. There is good consistency between the simulation data and previous experimental result about the single DNA molecule behavior and averaged fragmenting properties in this study. BD-FEM method is an efficient calculating tool to research stretching and fragmenting behavior of single DNA molecule and optimize microfluidic devices for manipulating, stretching and fragmenting DNA.

Keywords: fragmenting, DNA, microfluidic, optimize.

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Authors: Chien Y. Lin, Jung Y. Huang, Leu-Wei Lo

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A growing body of data reveals that the membrane cholesterol molecules can alter the signaling pathways of living cells. However, the understanding about how membrane cholesterol modulates receptor proteins is still lacking. Single-molecule tracking can effectively probe into the microscopic environments and thermal fluctuations of receptor proteins in a living cell. In this study we applies single-molecule optical tracking on ligand-induced dimerization process of EGFRs in the plasma membranes of two cancer cell lines (HeLa and A431) and one normal endothelial cell line (MCF12A). We tracked individual EGFR and dual receptors, diffusing in a correlated manner in the plasma membranes of live cells. We developed an energetic model by integrating the generalized Langevin equation with the Cahn-Hilliard equation to help extracting important information from single-molecule trajectories. From the study, we discovered that ligand-bound EGFRs move from non-raft areas into lipid raft domains. This ligand-induced motion is a common behavior in both cancer and normal cells. By manipulating the total amount of membrane cholesterol with methyl-β-cyclodextrin and the local concentration of membrane cholesterol with nystatin, we further found that the amount of cholesterol can affect the stability of EGFR dimers. The EGFR dimers in the plasma membrane of normal cells are more sensitive to the local concentration changes of cholesterol than EGFR dimers in the cancer cells. Our method successfully captures dynamic interactions of receptors at the single-molecule level and provides insight into the functional architecture of both the diffusing EGFR molecules and their local cellular environment.

Keywords: membrane proteins, single-molecule tracking, Cahn-Hilliard equation, EGFR dimers

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Authors: Gomti Devi

Abstract:

Photoisomerization has been attracting to researchers due to its wide range of applications in optical switches, polymeric chains, liquid-crystalline systems and bilayer membranes etc. Azobenzene is a photochromic molecule which exhibits a reversible isomerisation process between its trans and cis isomers of different stability. An investigation has been conducted of the effects of temperature on intensity and position of Raman band of N=N, C-N stretching modes of Azobenzene (AZBN). It was found that the N=N stretching mode of Raman band shape shifts to lower frequency region with the increase in temperature. The Raman intensity was also decreased with the increase of temperature. The change in bandwidth with the increase in temperature has been studied. The FTIR spectrum of the molecule is recorded so as to complement the Raman spectra. In order to investigate the possibility of undergoing dimerization and trimerization as well as the stability of this molecule, ab initio calculation for geometry optimization and vibrational wavenumber calculation have been performed. Theoretically calculated values are found in good agreement with the experimental results.

Keywords: azobenzene, temperature, ab-initio, frequency

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Authors: Bowen Ding, Yihao Kuang

Abstract:

In recent years, with the development of large-scale pre-trained lan-guage models, building vector representations of text through deep neural network models has become a standard practice for natural language processing tasks. From the performance on downstream tasks, we can know that the text representation constructed by these models contains linguistic information, but its encoding mode and extent are unclear. In this work, a structural probe is proposed to detect whether the vector representation produced by a deep neural network is embedded with a syntax tree. The probe is trained with the deep metric learning method, so that the distance between word vectors in the metric space it defines encodes the distance of words on the syntax tree, and the norm of word vectors encodes the depth of words on the syntax tree. The experiment results on ELMo and BERT show that the syntax tree is encoded in their parameters and the word representations they produce.

Keywords: deep metric learning, syntax tree probing, natural language processing, word representations

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Authors: Mohamed M. M. Elnasharty, Azhar M. Elwan

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Irradiation deposits energy through ionisation changing the bio-system’s net dipole, allowing the use of dielectric parameters and thermodynamic state functions related to these parameters as biophysical detectors to electrical inhomogeneity within the biosystem. This part is concerned with the effect of Moringa leaves extract, natural supplement, on the response of the biosystem to two different dose rates of irradiation. Having Hb molecule as a representative to the biosystem to be least invasive to the biosystem, dielectric measurements were used to extract the relaxation time of certain process found in the Hb spectrum within the indicated frequency window and the interrelated thermodynamic state functions were calculated from the deduced relaxation time. The results showed that relaxation time was decreased for both dose rates indicating a strong influence of Moringa on the response of biosystem and consequently Hb molecule. This influence was presented in the relaxation time and other parameters as well.

Keywords: activation energy, DC conductivity, dielectric relaxation, enthalpy change, Moringa leaves extract, relaxation time

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Authors: Sweta Iyer, Nemeshwaree Behary, Jinping Guan, Guoqiang Chen, Vincent Nierstrasz

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Flavin mononucleotide widely known as 'FMN' is a biobased resource derived from riboflavin. The isoalloxazine ring present in the FMN molecule attributes the photoluminescence phenomenon, whereas FMN molecule in the presence of bacterial luciferase enzyme and co-factors such as NADH, long chain aldehyde leads to bioluminescence reaction. In this study, the FMN molecule was treated on cellulosic textile using chromojet technique and the photoluminescence property was characterized using spectroscopy technique. Further, the FMN was used as a substrate along with enzymes and co-factors to treat the non-woven textile, and the bioluminescence property was explored using luminometer equipment. The investigation revealed photoluminescence property on cellulosic textile, and the emission peak was observed at a wavelength around 530 nm with an average corrected spectral intensity of 10×106 CPS/Microamps. In addition, the measurement of nonwoven textile using bioluminescence reaction system exhibited light intensity measured in the form of relative light units (RLU). The study enabled to explore the use of FMN as both photoluminescent and bioluminescent textile. Further investigation would require for stability study of the same to provide an eco-efficient approach to obtain luminescent textile.

Keywords: flavin mononucleotide, photoluminescence, bioluminescence, luminescent textile

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Authors: Barbara Kilosanidze, George Kakauridze, Levan Nadareishvili, Yuri Mshvenieradze

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A new method for determining the distribution of birefringence and linear dichroism in optical polymer materials is presented. The method is based on the use of polarization-holographic diffraction grating that forms an orthogonal circular basis in the process of diffraction of probing laser beam on the grating. The intensities ratio of the orders of diffraction on this grating enables the value of birefringence and linear dichroism in the sample to be determined. The distribution of birefringence in the sample is determined by scanning with a circularly polarized beam with a wavelength far from the absorption band of the material. If the scanning is carried out by probing beam with the wavelength near to a maximum of the absorption band of the chromophore then the distribution of linear dichroism can be determined. An appropriate theoretical model of this method is presented. A laboratory setup was created for the proposed method. An optical scheme of the laboratory setup is presented. The results of measurement in polymer films with two-dimensional gradient distribution of birefringence and linear dichroism are discussed.

Keywords: birefringence, linear dichroism, graded oriented polymers, optical polymers, optical anisotropy, polarization-holographic grating

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Authors: Avijit Datta

Abstract:

We have presented a phase control scheme in population transfer using chirped laser fields. A chirped pulse can do population transfer from one level to another level via adiabatic rapid passage accessible by one photon dipole transition. We propose to use a pair of phase-locked chirped pulses of the same frequency w(t) instead of a singly chirped-pulse frequency w(t). Simultaneous action of phase controlled interference in addition to rapid adiabatic passages due to chirped pulses lead to phase control over this population transfer dynamics. We have demonstrated the proposed phase control scheme over the population distribution from the initial level X(v=0,j=0) to C(v=2,j=1) level of hydrogen molecule using a pair of phase-locked and similarly chirped laser pulses. We have extended this two-level system to three-level 1+1 ladder system of hydrogen molecule from X level to final J(v=2,j=2) level via C intermediate level using two pairs of laser pulses having frequencies w(t) and w'(t) respectively and obtained laudable control over the population distribution among three levels. We also have presented some results of interference effects of w₁(t) and its third harmonics w₃(t).

Keywords: phase control, population transfer, chirped laser pulses, rapid adiabatic passage, laser-molecule interaction

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Authors: Hiroyuki Aoki

Abstract:

The physical properties of polymer materials are dependent on the conformation and molecular motion of a polymer chain. Therefore, the structure and dynamic behavior of the single polymer chain have been the most important concerns in the field of polymer physics. However, it has been impossible to directly observe the conformation of the single polymer chain in a bulk medium. In the current work, the novel techniques to study the conformation and dynamics of a single polymer chain are proposed. Since a fluorescence method is extremely sensitive, the fluorescence microscopy enables the direct detection of a single molecule. However, the structure of the polymer chain as large as 100 nm cannot be resolved by conventional fluorescence methods because of the diffraction limit of light. In order to observe the single chains, we developed the labeling method of polymer materials with a photo-switchable dye and the super-resolution microscopy. The real-space conformational analysis of single polymer chains with the spatial resolution of 15-20 nm was achieved. The super-resolution microscopy enables us to obtain the three-dimensional coordinates; therefore, we succeeded the conformational analysis in three dimensions. The direct observation by the nanometric optical microscopy would reveal the detailed information on the molecular processes in the various polymer systems.

Keywords: polymer materials, single molecule, super-resolution techniques, conformation

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Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: sensor, nanotube, DFT, ethylacetylene

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Authors: S. V. Boroznin, I. V. Zaporotskova, N. P. Polikarpova

Abstract:

Studing of nanotubes sorption properties is very important for researching. These processes for carbon and boron nanotubes described in the high number of papers. But the sorption properties of boron containing nanotubes, susch as BC3-nanotubes haven’t been studied sufficiently yet. In this paper we present the results of theoretical research into the mechanism of atomic surface adsorption on the two types of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme and DFT method using B3LYP functional with 6-31G basis. These methods are well-known and the results, obtained using them, were in good agreement with the experiment. Also we studied three position of atom location above the nanotube surface. These facts suggest us to use them for our research and quantum-chemical calculations. We studied the mechanism of sorption of Cl, O and F atoms on the external surface of single-walled BC3 arm-chair nanotubes. We defined the optimal geometry of the sorption complexes and obtained the values of the sorption energies. Analysis of the band structure suggests that the band gap is insensitive to adsorption process. The electron density is located near atoms of the surface of the tube. Also we compared our results with others, which have been obtained earlier for pure carbon and boron nanotubes. The most stable adsorption complex has been between boron-carbon nanotube and oxygen atom. So, it suggests us to make a research of oxygen molecule adsorption on the BC3 nanotube surface. We modeled five variants of molecule orientation above the nanotube surface. The most stable sorption complex has been defined between the oxygen molecule and nanotube when the oxygen molecule is located above the nanotube surface perpendicular to the axis of the tube.

Keywords: Boron-carbon nanotubes, nanostructures, nanolayers, quantum-chemical calculations, nanoengineering

Procedia PDF Downloads 278

Authors: Neha Singh

Abstract:

Background: Nowadays, the nanoparticle is gaining unexceptional attention in targeted drug delivery. But before proceeding to this episode of accomplishment, the journey and closure of these nanoparticles inside the cells should be disentangle. Being foreign for the cells, nanoparticles will easily getcleared off without any effective outcome. As the cancer cells withhold these nanoparticles for a longer period of time, more will be the drug’s effect. Chlorpromazine is a cationic amphiphilic drug which is believed to inhibit clathrin-coated pit formation by a reversible translocation of clathrin and its adapter proteins from the plasma membrane to intracellular vesicles. Chlorpromazine has a role in increasing the retention of nanoparticles in cancer cells. The mechanism of action how this small molecule increases the retention of nanoparticles is still uncovered. Method: Polymeric nanoparticle (PLGA) with Cyanine3.5 dye were synthesized by solvent evaporation method and characterized for size and zeta potential. FTIR was also done. Pulse and chase studies with and without inhibitor were done to check the retention of nanoparticle using fluorescence microscopy. Mean fluorescence intensity was measured by ImageJ software. Results: Increased retention of nanoparticle with inhibitor was observed in both pulse and chase studies. Conclusion: Our results demonstrate that by repurposing these small molecule inhibitor, we can increase the retention of nanoparticle at the targeted site.

Keywords: nanoparticle, endocytosis, clathrin inhibitor, cancer cell

Procedia PDF Downloads 74