Abstract: The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. Here we discuss the basic calibration and normalization procedure for TDR measurements. Our aim is to explain different types of error occur during TDR measurements and how to minimize it.
Abstract: Polyaniline (PANI) is one of the most extensively studied material among the conducting polymers due to its simple synthesis by chemical and electrochemical routes. PANIs have advantages of chemical stability and high conductivity making their commercial applications quite attractive. However, to our knowledge, very little work has been reported on the tensile strength properties of templated PANIs processed with polyvinyl alcohol and also, detailed study has not been carried out. We have investigated the effect of small molecule and polymers as templates on PANI. Stable aqueous colloidal suspensions of trisodium citrate (TSC), poly(ethylenedioxythiophene)-polystyrene sulfonate (PEDOT-PSS), and polyethylene glycol (PEG) templated PANIs were prepared through chemical synthesis, processed with polyvinyl alcohol (PVA) and were fabricated into films by solution casting. Absorption and infra-red spectra were studied to gain insight into the possible molecular interactions. Surface morphology was studied through scanning electron microscope and optical microscope. Interestingly, tensile testing studies revealed least strain for pure PVA when compared to the blends of templated PANI. Furthermore, among the blends, TSC templated PANI possessed maximum elasticity. The ultimate tensile strength for PVA processed, PEG-templated PANI was found to be five times more than other blends considered in this study. We establish structure–property correlation with morphology, spectral characterization and tensile testing studies.
Abstract: Polymer-particle interactions can be effectively utilized to produce composites that possess physicochemical properties superior to that of neat polymer. The incorporation of fillers with dimensions comparable to polymer chain size produces composites with extra-ordinary properties owing to very high surface to volume ratio. The dispersion of nanoparticles is achieved by inducing steric repulsion realized by grafting particles with polymeric chains. A comprehensive understanding of the interparticle interaction between these functionalized nanoparticles plays an important role in the synthesis of a stable polymer nanocomposite. With the focus on incorporation of clay sheets in a polymer matrix, we theoretically construct the polymer mediated interparticle potential for two nanosheets grafted with polymeric chains. The self-consistent field theory (SCFT) is employed to obtain the inhomogeneous composition field under equilibrium. Unlike the continuum models, SCFT is built from the microscopic description taking in to account the molecular interactions contributed by both intra- and inter-chain potentials. We present the results of SCFT calculations of the interaction potential curve for two grafted nanosheets immersed in the matrix of polymeric chains of dissimilar chemistry to that of the grafted chains. The interaction potential is repulsive at short separation and shows depletion attraction for moderate separations induced by high grafting density. It is found that the strength of attraction well can be tuned by altering the compatibility between the grafted and the mobile chains. Further, we construct the interaction potential between two nanosheets grafted with diblock copolymers with one of the blocks being chemically identical to the free polymeric chains. The interplay between the enthalpic interaction between the dissimilar species and the entropy of the free chains gives rise to a rich behavior in interaction potential curve obtained for two separate cases of free chains being chemically similar to either the grafted block or the free block of the grafted diblock chains.
Abstract: Experimental data of refractive index, excess molar volume and viscosity of binary mixture of morpholine with cumene over the whole composition range at 298.15 K, 303.15 K, 308.15 K and normal atmospheric pressure have been measured. The experimental data were used to compute the density, deviation in molar refraction, deviation in viscosity and excess Gibbs free energy of activation as a function of composition. The experimental viscosity data have been correlated with empirical equations like Grunberg- Nissan, Herric correlation and three body McAllister’s equation. The excess thermodynamic properties were fitted to Redlich-Kister polynomial equation. The variation of these properties with composition and temperature of the binary mixtures are discussed in terms of intermolecular interactions.
Abstract: The effect of the inclusion of thyme and rosemary
essential oils into chitosan films, as well as the microbiological and
physical properties when storing chitosan film with and without the
mentioned inclusion was studied. The film forming solution was
prepared by dissolving chitosan (2%, w/v), polysorbate 80 (4% w/w
CH) and glycerol (16% w/w CH) in aqueous lactic acid solutions
(control). The thyme (TEO) and rosemary (REO) essential oils (EOs)
were included 1:1 w/w (EOs:CH) on their combination 50/50
(TEO:REO). The films were stored at temperatures of 5, 20, 33°C
and a relative humidity of 75% during four weeks. The films with
essential oil inclusion did not show an antimicrobial activity against
strains. This behavior could be explained because the chitosan only
inhibits the growth of microorganisms in direct contact with the
active sites. However, the inhibition capacity of TEO was higher than
the REO and a synergic effect between TEO:REO was found for S.
enteritidis strains in the chitosan solution.
Some physical properties were modified by the inclusion of
essential oils. The addition of essential oils does not affect the
mechanical properties (tensile strength, elongation at break, puncture
deformation), the water solubility, the swelling index nor the DSC
behavior. However, the essential oil inclusion can significantly
decrease the thickness, the moisture content, and the L* value of
films whereas the b* value increased due to molecular interactions
between the polymeric matrix, the loosing of the structure, and the
chemical modifications. On the other hand, the temperature and time
of storage changed some physical properties on the chitosan films.
This could have occurred because of chemical changes, such as
swelling in the presence of high humidity air and the reacetylation of
amino groups. In the majority of cases, properties such as moisture
content, tensile strength, elongation at break, puncture deformation,
a*, b*, chrome, 7E increased whereas water resistance, swelling
index, L*, and hue angle decreased.
Abstract: Polyethylene glycol (PEG) is a condensation polymer of ethylene oxide and water. It is soluble in water and in many organic solvents. PEG is used to make emulsifying agents, detergents, soaps, plasticizers, ointments etc. Ethanol (C2H5OH) also known as ethyl alcohol is a well-known organic compound and has wide applications in chemical industry as it is used as a solvent for paint, varnish, in preserving biological specimens, used as a fuel mixed with petrol etc. Though their chemical and physical properties are already studied, still because of their uses in day to day life the authors thought it is better to study some more of their physical properties like ultrasonic velocity and hence adiabatic compressibility, free length, etc. A detailed study of such properties and some excess parameters like excess adiabatic compressibility, excess free volume and few more in the liquid mixtures of these two compounds with PEG as a solute and Ethanol as a solvent at various mole fractions may throw some light on deeper understanding of molecular interaction between the solute and the solvent supported by NMR, IR etc. Hence the present research work is on ultrasonics/allied studies on these two liquid mixtures. Ultrasonic velocity (U), density (ρ) and viscosity (η) at room temperature and at different mole fraction from 0 to 0.055 of ethanol in PEG have been experimentally carried out by the authors. Acoustical parameters such as adiabatic compressibility (β), free volume (Vf), acoustic impedance (Z), internal pressure (πi), intermolecular free length (Lf) and relaxation time (τ) were calculated from the experimental data. We have calculated excess parameters like excess adiabatic compressibility (βE), excess internal pressure (πiE) free length (LfE) and excess acoustic impedance (ZE) etc for these two chosen liquid mixtures. The excess compressibility is positive and maximum around a mole fraction 0.007 and excess internal pressure is negative and maximum at the same mole fraction and longer free length. The results are analyzed and it may be concluded that the molecular interactions between the solute and the solvent is not strong and it may be weak. Appropriate graphs are drawn.
Abstract: Viral influenza A subtypes H5N1 and pandemic
H1N1 (pH1N1) have worldwide emerged and transmitted. The most
common anti-influenza drug for treatment of both seasonal and
pandemic influenza viruses is oseltamivir that nowadays becomes
resistance to influenza neuraminidase. The novel long-acting drug,
laninamivir, was discovered for treatment of the patients infected
with influenza B and influenza A viruses. In the present study,
laninamivir complexed with wild-type strain of both H5N1 and
pH1N1 viruses were comparatively determined the structures and
drug-target interactions by means of molecular dynamics (MD)
simulations. The results show that the hydrogen bonding interactions
formed between laninamivir and its binding residues are likely
similar for the two systems. Additionally, the presence of
intermolecular interactions from laninamivir to the residues in the
binding pocket is established through their side chains in accordance
with hydrogen bond interactions.
Abstract: We demonstrate a nonfaradaic electrochemical impedance spectroscopy measurement of biochemically modified gold plated electrodes using a two-electrode system. The absence of any redox indicator in the impedance measurements provide more precise and accurate characterization of the measured bioanalyte at molecular resolution. An equivalent electrical circuit of the electrodeelectrolyte interface was deduced from the observed impedance data of saline solution at low and high concentrations. The detection of biomolecular interactions was fundamentally correlated to electrical double-layer variation at modified interface. The investigations were done using 20mer deoxyribonucleic acid (DNA) strands without any label. Surface modification was performed by creating mixed monolayer of the thiol-modified single-stranded DNA and a spacer thiol (mercaptohexanol) by a two-step self-assembly method. The results clearly distinguish between the noncomplementary and complementary hybridization of DNA, at low frequency region below several hundreds Hertz.
Abstract: We developed a new method based on quasimolecular
modeling to simulate the cavity flow in three cavity
shapes: rectangular, half-circular and bucket beer in cgs units. Each
quasi-molecule was a group of particles that interacted in a fashion
entirely analogous to classical Newtonian molecular interactions.
When a cavity flow was simulated, the instantaneous velocity vector
fields were obtained by using an inverse distance weighted
interpolation method. In all three cavity shapes, fluid motion was
rotated counter-clockwise. The velocity vector fields of the three
cavity shapes showed a primary vortex located near the upstream
corners at time t ~ 0.500 s, t ~ 0.450 s and t ~ 0.350 s, respectively.
The configurational kinetic energy of the cavities increased as time
increased until the kinetic energy reached a maximum at time t ~
0.02 s and, then, the kinetic energy decreased as time increased. The
rectangular cavity system showed the lowest kinetic energy, while
the half-circular cavity system showed the highest kinetic energy.
The kinetic energy of rectangular, beer bucket and half-circular
cavities fluctuated about stable average values 35.62 x 103, 38.04 x
103 and 40.80 x 103 ergs/particle, respectively. This indicated that the
half-circular shapes were the most suitable shape for a shrimp pond
because the water in shrimp pond flows best when we compared with
rectangular and beer bucket shape.
Abstract: Novel Coconut oil nanofluids of various concentrations have been prepared through ultrasonically assisted sol-gel method. The structural and morphological properties of the copper oxide nanoparticle have been analyzed with respectively and it revealed the monoclinic end-centered structure of crystallite and shuttle like flake morphology of agglomerates. Ultrasonic studies have been made for the nanofluids at different temperatures. The molecular interactions responsible for the changes in acoustical parameter with respect to concentration and temperature are discussed.
Abstract: Science and technology of ultrasonic is widely used in
recent years for industrial and medicinal application. The acoustical
properties of 2-mercapto substituted pyrimidines viz.,2- Mercapto-4-
(2’,4’ –dichloro phenyl) – 6-(2’ – hydroxyl -4’ –methyl-5’ –
chlorophenyl) pyrimidine and 2 –Mercapto – 4-(4’ –chloro phenyl) –
6-(2’ – hydroxyl -4’ –methyl-5’ –chlorophenyl) pyrimidine have been
investigated from the ultrasonic velocity and density measurements at
different concentration and different % in dioxane-water mixture at
305K. The adiabatic compressibility (βs), acoustic impedance (Z),
intermolecular free length (Lf), apparent molar volume(ϕv) and
relative association (RA) values have been calculated from the
experimental data of velocity and density measurement at
concentration range of 0.01- 0.000625 mol/lit and 70%,75% and 80%
dioxane water mixture. These above parameters are used to discuss
the structural and molecular interactions.
Abstract: Deaminated lesions were produced via nitrosative oxidation of natural nucleobases; uracul (Ura, U) from cytosine (Cyt, C), hypoxanthine (Hyp, H) from adenine (Ade, A), and xanthine (Xan, X) and oxanine (Oxa, O) from guanine (Gua, G). Such damaged nucleobases may induce mutagenic problems, so that much attentions and efforts have been poured on the revealing of their mechanisms in vivo or in vitro. In this study, we employed these deaminated lesions as useful probes for analysis of DNA-binding/recognizing proteins or enzymes. Since the pyrimidine lesions such as Hyp, Oxa and Xan are employed as analogues of guanine, their comparative uses are informative for analyzing the role of Gua in DNA sequence in DNA-protein interaction. Several DNA oligomers containing such Hyp, Oxa or Xan substituted for Gua were designed to reveal the molecular interaction between DNA and protein. From this approach, we have got useful information to understand the molecular mechanisms of the DNA-recognizing enzymes, which have not ever been observed using conventional DNA oligomer composed of just natural nucleobases.
Abstract: We developed a method based on quasi-molecular
modelling to simulate the fall of water drops on horizontally smooth
and rough surfaces. Each quasi-molecule was a group of particles
that interacted in a fashion entirely analogous to classical Newtonian
molecular interactions. When a falling water droplet was simulated at
low impact velocity on both smooth and rough surfaces, the droplets
moved periodically (i.e. the droplets moved up and down for a
certain period, finally they stopped moving and reached a steady
state), spreading and recoiling without splash or break-up. Spreading
rates of falling water droplets increased rapidly as time increased
until the spreading rate reached its steady state at time t ~ 0.25 s for
rough surface and t ~ 0.40 s for smooth surface. The droplet height
above both surfaces decreased as time increased, remained constant
after the droplet diameter attained a maximum value and reached its
steady state at time t ~ 0.4 s. However, rough surface had higher
spreading rates of falling water droplets and lower height on the
surface than smooth one.
Abstract: Aligned and random nanofibrous scaffolds of PVA/PCL/nHA were fabricated by electrospinning method. The composite nanofibrous scaffolds were subjected to detailed analysis. Morphological investigations revealed that the prepared nanofibers have uniform morphology and the average fiber diameters of aligned and random scaffolds were 135.5 and 290 nm, respectively. The obtained scaffolds have a porous structure with porosity of 88 and 76% for random and aligned nanofibers, respectively. Furthermore, FTIR analysis demonstrated that there were strong intramolecular interactions between the molecules of PVA/PCL/nHA. On the other hand, mechanical characterizations show that aligning the nanofibers, could significantly improve the rigidity of the resultant biocomposite nanofibrous scaffolds.