Keka Talukdar

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Papers by Keka Talukdar

Performance Analysis of FET-Based Nanoiosensors by Computational Method

Advancing Medicine through Nanotechnology and Nanomechanics Applications

Molecular Dynamics Simulation Study on the Mechanical Properties and Fracture Behavior of Single-Wall Carbon Nanotubes

Carbon Nanotubes - Synthesis, Characterization, Applications, 2011

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Investigation of the effect of Hydroxychloroquine, Remdesivir, Oseltamivir and some home remedies in the light of Molecular Dynamics Simulation

Modeling and simulation is another way of finding the interaction between different drugs and che... more Modeling and simulation is another way of finding the interaction between different drugs and chemical species with human cell. Preliminary studies before clinical trial involve computer simulation based on the physical modeling so that clinical trial can be made easier. In many aspects of drug developing, simulation is an essential tool. Here molecular dynamics simulation is performed for the interaction of the spike protein of Covid-19 virus and some of the recently used drugs. Also, the effect of caffeine, theanine, nicotine etc on the virus is found by simulatio

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A Simulation Study on the Transport of Ions Through Ion Channels

Simulation study of transport through ion channels-Book chapter-Chapter12

Simulation study of the performance of a biologically sensitive field effect transistor

international journal of nano dimension, 2013

The transformation of biochemical information into a physical or chemical signal is the basic ide... more The transformation of biochemical information into a physical or chemical signal is the basic idea behind a biosensor. The efficient detection of charged biomolecules by biosensor with appropriate device has caught tremendous research interest in the present decade. The present work is related to the simulation study of the performance of a functionalized surface of a biologically sensitive field-effect transistor. The detection process is less time consuming and less expensive as it combines a biological sensor and a measurement circuit in a small chip. In this model, a constant potential difference is maintained in between the two electrodes, one of which is functionalized with different types of biomolecules. With the number of double strand DNA oligomers, the concentration of Na + and Cl ions in the electrolyte in between the electrodes is changed, resulting in changes in surface charge density and dipole moment. Monte-Carlo simulation is performed in a neutral environment after...

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A simulation study on the performance of various label-free electronic biosensors

international journal of nano dimension, 2011

The efficient detection of charged biomolecules by biosensor with appropriate semiconducting nano... more The efficient detection of charged biomolecules by biosensor with appropriate semiconducting nanomaterials and with optimum device geometry has caught tremendous research interest in the present decade. Here, the performance of various label-free electronic biosensors to detect bio-molecules is investigated by simulation technique. Silicon nanowire sensor, nanosphere sensor and double gate field effect transistor (DGFET) sensor with different device parameters are reported here and their performances are compared. For the three types of sensors, radius of the nanowire, radius of the nanosphere and the silicon body thickness for the DGFET are varied to compare their selectivity, sensitivity, settling time etc. The result of adjustment of the flow of the fluid is also investigated by simulation.

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Electrical Transport Properties of Carbon Nanotube Metal-Semiconductor Heterojunction

International Journal of Nanoscience, 2016

Carbon nanotubes (CNTs) have been proved to have promising applicability in various fields of sci... more Carbon nanotubes (CNTs) have been proved to have promising applicability in various fields of science and technology. Their fascinating mechanical, electrical, thermal, optical properties have caught the attention of today’s world. We have discussed here the great possibility of using CNTs in electronic devices. CNTs can be both metallic and semiconducting depending on their chirality. When two CNTs of different chirality are joined together via topological defects, they may acquire rectifying diode property. We have joined two tubes of different chiralities through circumferential Stone–Wales defects and calculated their density of states by nearest neighbor tight binding approximation. Transmission function is also calculated to analyze whether the junctions can be used as electronic devices. Different heterojunctions are modeled and analyzed in this study. Internal stresses in the heterojunctions are also calculated by molecular dynamics simulation.

Ion Channels, Nanomechanics, and Nanomedicine

Advancing Medicine through Nanotechnology and Nanomechanics Applications

Ion channels are naturally occurring pores found in all living organisms. These may be of differe... more Ion channels are naturally occurring pores found in all living organisms. These may be of different types, activated by many stimuli, but their addition or alteration may cause serious physiological issues. They allow some ions to pass through them and are resistant for some ions. So they are ion selective. For the pharmaceutical industry, ion channels are now bird's eye view as many drugs, intended to cure a disease, target ion channels located in a specific part of our body. Quantum dots, nanoparticles, carbon nanomaterials change the channel properties in a considerable amount. A huge potential of targeting the ion channels for changing the treatment procedure completely is now opening a new side of nanomechanics, nanofluidics, biophysics and medicine. The following paragraphs will describe how experimental as well as theoretical studies can bring a lot of change in the field of medicine. The fatal disease like cancer and male infertility; these two important issues are addre...

Molecular dynamics simulation study of nerve ion channel

Materials Today: Proceedings, 2016

Ion channels are naturally occurring proteins that form hole in membrane. They play multiple role... more Ion channels are naturally occurring proteins that form hole in membrane. They play multiple roles in many important biological processes. Deletion or alteration of these channels often leads to serious problems in the physiological processes as it controls the flow of ions through it. The proper maintenance of the flow of ions, in turn, is required for normal health. The role of ions channels are now a proved factor behind nerve impulse. Here we have analyzed the nerve ion channel protein, with PDB entry 1BL8, which is basically an ion channel protein in Streptomyces Lividans. The equilibrium energy as well as molecular dynamics simulation is performed first. The possibility of ligand binding is investigated. The change of channel structure is found to be dependent on ligand binding. Implicit water model of the protein is subjected to molecular dynamics simulation to find their energy minimized value. Simulation of the protein in the environment of water and ions has given us important results too.

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The Effect of Chirality on the Mechanical Properties of Defective Carbon Nanotubes

Silvestre/Advanced Computational Nanomechanics, 2016

9.1 Introduction of the book chapter Carbon nanotubes (CNTs) have been identified as promising ma... more 9.1 Introduction of the book chapter Carbon nanotubes (CNTs) have been identified as promising materials for reinforcing composite materials. The remarkable mechanical properties of carbon nanotubes have raised the expectation of today’s scientists and industrialists to build super strong composite materials for various applications. A lot of experimental as well as theoretical studies have been carried out uptil now which point towards many fascinating mechanical characteristics of the CNTs. Their tensile strength, Young’s modulus, stiffness, toughness and ability to withstand large angle bending and twisting have caught the attention of new generation scientists to expect much improvement in the elastic modulus and strength of the future composites. But CNTs can only be properly utilised as reinforcing agents by controlling their chirality as this structural speciality of the CNTs govern the mechanical, electrical and optical properties of individual nanotubes. So, in this work, the effect of chirality on the mechanical properties of the CNTs has been investigated thoroughly by molecular dynamics (MD) simulation. Single walled CNTs (SWCNTs) multi walled CNTs (MWCNTs) and SWCNT bundles are taken as sample and their mechanical properties are analysed with pristine as well as defective tubes. Their breaking and buckling behaviour are also modelled.

Computational study of a calcium release-activated calcium channel

ABSTRACT

Degradation of Mechanical Properties of Multiwall Carbon Nanotubes in the Presence of Defects

材料科学与工程中英文a版, 2011

The tensile and compressive properties of defective multiwall carbon nanotubes (MWCNTs) are inves... more The tensile and compressive properties of defective multiwall carbon nanotubes (MWCNTs) are investigated by molecular dynamics (MD) simulation. Defects, which are inevitably present inside the nanotube structure, are found to greatly influence their tensile and compressive strength. In this paper a zigzag, a chiral and an armchair MWCNT are subjected to MD simulation taking Brenner’s reactive empirical bond order (REBO) potential as interatomic interaction. The tubes are simulated separately in absence of defects and also in the presence of Stone-Wales and vacancy defects. Both Young’s modulus and compressive modulus are found to be close to 1 TPa in defect-free condition. But the elastic moduli decrease considerably with the inclusion of defects. Ductility and critical buckling strain of the MWCNTs are also affected due to the presence of defects. Vacancies are found to decrease the maximum tensile strains of the tubes. Interesting fracture pattern and buckling behavior are reported for the defective MWCNTs. Shell wall buckling; kinking and formation of twisted structures are observed.

The Role of CatSper1 and CatSper2 Ion Channels in Male Fertility and Infertility

Procedia Materials Science, 2015

Ion channels in human body play multiple roles in many important biological processes. They regul... more Ion channels in human body play multiple roles in many important biological processes. They regulate sperm maturation in the female reproductive tract and facilitates in hyperactivated motility, maturity through capacitation and acrosome reaction. The four sperm-associated cation channel, known as CatSpers and different ligand gated and voltage gated ion channels have been found to play crucial role for sperm physiology preparation for fert ilization. The major function for maintain ing Ca 2+ concentration in flagellu m is governed by CatSper channels in plasma memb rane. Until now the role of these channels are not very clear. Here we have analysed the PDB structure (generated so far) of CatSper1 and CatSper2 channel proteins and found their ligand binding sites. The calculations are done by Charmm potential. Energies are calculated before and after ligand binding. We have also carried out Molecular Dynamics (MD) simu lation for the protein model after filling up the simulation bo x with water and a number of K + and Clions. We see that the opening and closing of the channel pores depend on the binding of ligands.

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The Role of Potential Functions in the Mechanical Behavior of the Single Wall Carbon Nanotubes

International Journal of Nanoscience, 2012

Carbon nanotubes have been identified as the promising agents in reinforcing composite materials ... more Carbon nanotubes have been identified as the promising agents in reinforcing composite materials to achieve desired mechanical properties. In this study, three different types of single wall carbon nanotubes (SWCNTs) are subjected to molecular dynamics simulation to investigate their mechanical properties taking different interatomic potential functions. With unmodified Brenner's 2nd generation potential, a brittle fracture for all the SWCNTs is observed. But in tight-binding approach, the chiral and armchair SWCNTs exhibit somewhat extended plastic flow region before failure. With unmodified Brenner's potential, high tensile strength and ductility are observed for the armchair and chiral tubes. Y value of these two tubes is less than 1 TPa but more than 1 TPa for a zigzag tube. Much decrease of tensile strength and strain are noticed when we apply smoothing of the Brenner's potential at cut-off region. Failure stresses are dropped to much lower values for the three tube...

A molecular dynamics simulation study for the mechanical properties of different types of carbon nanotubes

Applied Nanoscience, 2012

Carbon nanotubes have caught tremendous attention of the researchers during the last decade due t... more Carbon nanotubes have caught tremendous attention of the researchers during the last decade due to their excellent mechanical, electrical, optical and thermal properties. The exploitation of these fibers as reinforcing agents in making strong fiber composites has been a primary research topic in the recent investigations on composite materials. Although the theoretical results are rather optimistic, the goal of achieving high strength of the carbon nanotube composites is still not satisfactorily realized. We report here a comparative study of the mechanical properties of single-walled, multi-walled and bundle of single-walled carbon nanotubes. Their mechanical behavior is investigated by molecular dynamics simulation, considering Brenner's second generation reactive empirical bond order interatomic potential between the carbon atoms making a tube. For a long range interaction, we have defined a weak van der Waals force which acts between different layers of a multi-walled tube or between different tubes of a bundle. Samples of three isolated armchair single-wall carbon nanotubes of different diameters, a multi-wall armchair carbon nanotube and finally a bundle of three armchair single-walled nanotubes of same diameter are taken. Their fracture pattern and buckling behavior are modeled and compared. Significant changes are observed in the mechanical properties of the samples of different types of carbon nanotubes which arise due to the interaction between the shells of a multi-walled tube or the tubes in a bundle.

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Effect of High Temperature and the Presence of Stone-Wales Defects on the Mechanical Behavior of a Single Wall Carbon Nanotube Under Tension and Compression

Journal of Nanoscience and Nanotechnology, 2011

On the basis of molecular dynamics simulation, a zigzag (7, 0) SWCNT is examined under axial tens... more On the basis of molecular dynamics simulation, a zigzag (7, 0) SWCNT is examined under axial tension and compression to observe its mechanical behavior and fracture pattern in the absence and presence of Stone-Wales (SW) defects coupled with the variation of temperature. A defect-free tube is subjected to tensile or compressive stresses at different temperatures. Then SW defects are introduced into it and stress is applied with the increase of temperature. The defective and defect-free tubes show different fracture patterns with increasing temperature showing significant changes in their mechanical properties. Compression of the tube also reveals interesting changes in its buckling behavior with variation of temperature and inclusion of defects.

Chirality dependent interaction of Graphene with amino acid: A molecular dynamics approach

ZnS/ZnO Nanocomposite in Photovoltaics: A Computational Study on Energy Conversion

Nanomaterials-Based Composites for Energy Applications

The role of Stone-Wales defects in the mechanical behavior of a zig-zag SWNT

Using molecular dynamics simulation, we investigate the influence of Stone-Wales defects in the m... more Using molecular dynamics simulation, we investigate the influence of Stone-Wales defects in the mechanical behavior of a zigzag (5,0) single walled carbon nanotube considering two different interatomic potential functions, the Tersoff-Brenner bond order potential and tight binding potential. The nanotube is subjected to axial stretch and the potential energy is computed for gradually increasing strain values. From the energy-strain curve the mechanical characteristics like Young’s modulus, tensile strength and ductility are computed using both the potentials, firstly with a perfect lattice and then by introducing an increasing number of Stone-Wales defects. Significant reduction in the values of the mechanical properties is observed with changes in the plastic deformation pattern.

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AlNi and AuZn Nanohybrids for Capacitors: A Computational Study

Keka Talukdar

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