Displaying publications 1 - 20 of 192 in total

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  1. Zaimi K, Ishak A, Pop I
    PLoS One, 2014;9(11):e111743.
    PMID: 25365118 DOI: 10.1371/journal.pone.0111743
    The steady two-dimensional flow and heat transfer over a stretching/shrinking sheet in a nanofluid is investigated using Buongiorno's nanofluid model. Different from the previously published papers, in the present study we consider the case when the nanofluid particle fraction on the boundary is passively rather than actively controlled, which make the model more physically realistic. The governing partial differential equations are transformed into nonlinear ordinary differential equations by a similarity transformation, before being solved numerically by a shooting method. The effects of some governing parameters on the fluid flow and heat transfer characteristics are graphically presented and discussed. Dual solutions are found to exist in a certain range of the suction and stretching/shrinking parameters. Results also indicate that both the skin friction coefficient and the local Nusselt number increase with increasing values of the suction parameter.
    Matched MeSH terms: Models, Chemical*
  2. Husin MN, Hasni R, Arif NE, Imran M
    Molecules, 2016 Jun 24;21(7).
    PMID: 27347913 DOI: 10.3390/molecules21070821
    A topological index of graph G is a numerical parameter related to G which characterizes its molecular topology and is usually graph invariant. In the field of quantitative structure-activity (QSAR)/quantitative structure-activity structure-property (QSPR) research, theoretical properties of the chemical compounds and their molecular topological indices such as the Randić connectivity index, atom-bond connectivity (ABC) index and geometric-arithmetic (GA) index are used to predict the bioactivity of different chemical compounds. A dendrimer is an artificially manufactured or synthesized molecule built up from the branched units called monomers. In this paper, the fourth version of ABC index and the fifth version of GA index of certain families of nanostar dendrimers are investigated. We derive the analytical closed formulas for these families of nanostar dendrimers. The obtained results can be of use in molecular data mining, particularly in researching the uniqueness of tested (hyper-branched) molecular graphs.
    Matched MeSH terms: Models, Chemical*
  3. Bahadori L, Chakrabarti MH, Manan NS, Hashim MA, Mjalli FS, AlNashef IM, et al.
    PLoS One, 2015;10(12):e0144235.
    PMID: 26642045 DOI: 10.1371/journal.pone.0144235
    The temperature dependence of the density, dynamic viscosity and ionic conductivity of several deep eutectic solvents (DESs) containing ammonium-based salts and hydrogen bond donvnors (polyol type) are investigated. The temperature-dependent electrolyte viscosity as a function of molar conductivity is correlated by means of Walden's rule. The oxidation of ferrocene (Fc/Fc+) and reduction of cobaltocenium (Cc+/Cc) at different temperatures are studied by cyclic voltammetry and potential-step chronoamperometry in DESs. For most DESs, chronoamperometric transients are demonstrated to fit an Arrhenius-type relation to give activation energies for the diffusion of redox couples at different temperatures. The temperature dependence of the measured conductivities of DES1 and DES2 are better correlated with the Vogel-Tamman-Fulcher equation. The kinetics of the Fc/Fc+ and Cc+/Cc electrochemical systems have been investigated over a temperature range from 298 to 338 K. The heterogeneous electron transfer rate constant is then calculated at different temperatures by means of a logarithmic analysis. The glycerol-based DES (DES5) appears suitable for further testing in electrochemical energy storage devices.
    Matched MeSH terms: Models, Chemical*
  4. Balla HH, Abdullah S, Mohdfaizal W, Zulkifli R, Sopian K
    J Oleo Sci, 2013;62(7):533-9.
    PMID: 23823920
    A numerical simulation model for laminar flow of nanofluids in a pipe with constant heat flux on the wall was built to study the effect of the Reynolds number on convective heat transfer and pressure loss. The investigation was performed for hybrid nanofluids consisting of CuO-Cu nanoparticles and compared with CuO and Cu in which the nanoparticles have a spherical shape with size 50, 50, 50nm respectively. The nanofluids were prepared, following which the thermal conductivity and dynamic viscosity were measured for a range of temperatures (10 -60°C). The numerical results obtained were compared with the existing well-established correlation. The prediction of the Nusselt number for nanofluids agrees well with the Shah correlation. The comparison of heat transfer coefficients for CuO, Cu and CuO-Cu presented an increase in thermal conductivity of the nanofluid as the convective heat transfer coefficient increased. It was found that the pressure loss increases with an increase in the Reynolds number, nanoparticle density and particle volume fraction. However, the flow demonstrates enhancement in heat transfer which becomes greater with an increase in the Reynolds number for the nanofluid flow.
    Matched MeSH terms: Models, Chemical*
  5. Costa F, Traoré-Dubuis A, Álvarez L, Lozano AI, Ren X, Dorn A, et al.
    Int J Mol Sci, 2020 Sep 22;21(18).
    PMID: 32971806 DOI: 10.3390/ijms21186947
    Electron scattering cross sections for pyridine in the energy range 0-100 eV, which we previously measured or calculated, have been critically compiled and complemented here with new measurements of electron energy loss spectra and double differential ionization cross sections. Experimental techniques employed in this study include a linear transmission apparatus and a reaction microscope system. To fulfill the transport model requirements, theoretical data have been recalculated within our independent atom model with screening corrected additivity rule and interference effects (IAM-SCAR) method for energies above 10 eV. In addition, results from the R-matrix and Schwinger multichannel with pseudopotential methods, for energies below 15 eV and 20 eV, respectively, are presented here. The reliability of this complete data set has been evaluated by comparing the simulated energy distribution of electrons transmitted through pyridine, with that observed in an electron-gas transmission experiment under magnetic confinement conditions. In addition, our representation of the angular distribution of the inelastically scattered electrons is discussed on the basis of the present double differential cross section experimental results.
    Matched MeSH terms: Models, Chemical*
  6. Rusydi F, Madinah R, Puspitasari I, Mark-Lee WF, Ahmad A, Rusydi A
    Biochem Mol Biol Educ, 2021 03;49(2):216-227.
    PMID: 32897655 DOI: 10.1002/bmb.21433
    The fundamental mechanism of biochemistry lies on the reaction kinetics, which is determined by the reaction pathways. Interestingly, the reaction pathway is a challenging concept for undergraduate students. Experimentally, it is difficult to observe, and theoretically, it requires some degree of physics knowledge, namely statistical and quantum mechanics. However, students can utilize computational methods to study the reaction kinetics without paying too much attention but not wholly neglecting the comprehension of physics. We hereby provided an approach to study the reaction kinetics based on density-functional calculations. We particularized the study of the isomerization case involving five molecules at three different temperatures and emphasized the importance of the transition state in the study of reaction kinetics. The results we presented were in good agreement with the experiments and provided useful insights to assist students in the application of their knowledge into their research.
    Matched MeSH terms: Models, Chemical*
  7. Gul T, Islam S, Shah RA, Khan I, Khalid A, Shafie S
    PLoS One, 2014;9(11):e103843.
    PMID: 25383797 DOI: 10.1371/journal.pone.0103843
    This article aims to study the thin film layer flowing on a vertical oscillating belt. The flow is considered to satisfy the constitutive equation of unsteady second grade fluid. The governing equation for velocity and temperature fields with subjected initial and boundary conditions are solved by two analytical techniques namely Adomian Decomposition Method (ADM) and Optimal Homotopy Asymptotic Method (OHAM). The comparisons of ADM and OHAM solutions for velocity and temperature fields are shown numerically and graphically for both the lift and drainage problems. It is found that both these solutions are identical. In order to understand the physical behavior of the embedded parameters such as Stock number, frequency parameter, magnetic parameter, Brinkman number and Prandtl number, the analytical results are plotted graphically and discussed.
    Matched MeSH terms: Models, Chemical*
  8. Yakubu ML, Yusop Z, Yusof F
    ScientificWorldJournal, 2014;2014:361703.
    PMID: 25126597 DOI: 10.1155/2014/361703
    This paper presents the modelled raindrop size parameters in Skudai region of the Johor Bahru, western Malaysia. Presently, there is no model to forecast the characteristics of DSD in Malaysia, and this has an underpinning implication on wet weather pollution predictions. The climate of Skudai exhibits local variability in regional scale. This study established five different parametric expressions describing the rain rate of Skudai; these models are idiosyncratic to the climate of the region. Sophisticated equipment that converts sound to a relevant raindrop diameter is often too expensive and its cost sometimes overrides its attractiveness. In this study, a physical low-cost method was used to record the DSD of the study area. The Kaplan-Meier method was used to test the aptness of the data to exponential and lognormal distributions, which were subsequently used to formulate the parameterisation of the distributions. This research abrogates the concept of exclusive occurrence of convective storm in tropical regions and presented a new insight into their concurrence appearance.
    Matched MeSH terms: Models, Chemical*
  9. Uddin MJ, Khan WA, Amin NS
    PLoS One, 2014;9(6):e99384.
    PMID: 24927277 DOI: 10.1371/journal.pone.0099384
    The unsteady two-dimensional laminar g-Jitter mixed convective boundary layer flow of Cu-water and Al2O3-water nanofluids past a permeable stretching sheet in a Darcian porous is studied by using an implicit finite difference numerical method with quasi-linearization technique. It is assumed that the plate is subjected to velocity and thermal slip boundary conditions. We have considered temperature dependent viscosity. The governing boundary layer equations are converted into non-similar equations using suitable transformations, before being solved numerically. The transport equations have been shown to be controlled by a number of parameters including viscosity parameter, Darcy number, nanoparticle volume fraction, Prandtl number, velocity slip, thermal slip, suction/injection and mixed convection parameters. The dimensionless velocity and temperature profiles as well as friction factor and heat transfer rates are presented graphically and discussed. It is found that the velocity reduces with velocity slip parameter for both nanofluids for fluid with both constant and variable properties. It is further found that the skin friction decreases with both Darcy number and momentum slip parameter while it increases with viscosity variation parameter. The surface temperature increases as the dimensionless time increases for both nanofluids. Nusselt numbers increase with mixed convection parameter and Darcy numbers and decreases with the momentum slip. Excellent agreement is found between the numerical results of the present paper with published results.
    Matched MeSH terms: Models, Chemical*
  10. Yahaya Khan M, Abdul Karim ZA, Hagos FY, Aziz AR, Tan IM
    ScientificWorldJournal, 2014;2014:527472.
    PMID: 24563631 DOI: 10.1155/2014/527472
    Water-in-diesel emulsion (WiDE) is an alternative fuel for CI engines that can be employed with the existing engine setup with no additional engine retrofitting. It has benefits of simultaneous reduction of both NO x and particulate matters in addition to its impact in the combustion efficiency improvement, although this needs further investigation. This review paper addresses the type of emulsion, the microexplosion phenomenon, emulsion stability and physiochemical improvement, and effect of water content on the combustion and emissions of WiDE fuel. The review also covers the recent experimental methodologies used in the investigation of WiDE for both transport and stationary engine applications. In this review, the fuel injection pump and spray nozzle arrangement has been found to be the most critical components as far as the secondary atomization is concerned and further investigation of the effect of these components in the microexplosion of the emulsion is suggested to be center of focus.
    Matched MeSH terms: Models, Chemical*
  11. Chidan Kumar CS, Parlak C, Fun HK, Tursun M, Keşan G, Chandraju S, et al.
    PMID: 24632158 DOI: 10.1016/j.saa.2014.02.033
    The structure of 2-acetyl-5-chlorothiophene (ACT) has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of ACT (C6H5ClOS) have been examined by the density functional theory, with the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments have been investigated by the potential energy distribution analysis. ACT crystallizes in monoclinic space group C2/c with the O,S-cis isomer. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally.
    Matched MeSH terms: Models, Chemical*
  12. Syam AM, Hamid HA, Yunus R, Rashid U
    ScientificWorldJournal, 2013;2013:268385.
    PMID: 24363616 DOI: 10.1155/2013/268385
    Many kinetics studies on methanolysis assumed the reactions to be irreversible. The aim of the present work was to study the dynamic modeling of reversible methanolysis of Jatropha curcas oil (JCO) to biodiesel. The experimental data were collected under the optimal reaction conditions: molar ratio of methanol to JCO at 6 : 1, reaction temperature of 60°C, 60 min of reaction time, and 1% w/w of catalyst concentration. The dynamic modeling involved the derivation of differential equations for rates of three stepwise reactions. The simulation study was then performed on the resulting equations using MATLAB. The newly developed reversible models were fitted with various rate constants and compared with the experimental data for fitting purposes. In addition, analysis of variance was done statistically to evaluate the adequacy and quality of model parameters. The kinetics study revealed that the reverse reactions were significantly slower than forward reactions. The activation energies ranged from 6.5 to 44.4 KJ mol⁻¹.
    Matched MeSH terms: Models, Chemical*
  13. Mohammed MN, Omar MZ, Salleh MS, Alhawari KS, Kapranos P
    ScientificWorldJournal, 2013;2013:752175.
    PMID: 24194689 DOI: 10.1155/2013/752175
    Semisolid metal (SSM) processing or thixoforming is widely known as a technology that involves the formation of metal alloys between solidus and liquidus temperatures. For the procedure to operate successfully, the microstructure of the starting material must consist of solid near-globular grains surrounded by a liquid matrix and a wide solidus-to-liquidus transition area. Currently, this process is industrially successful, generating a variety of products with high quality parts in various industrial sectors. Throughout the years since its inception, a number of technologies to produce the appropriate globular microstructure have been developed and applied worldwide. The main aim of this paper is to classify the presently available SSM technologies and present a comprehensive review of the potential mechanisms that lead to microstructural alterations during the preparation of feedstock materials for SSM processing.
    Matched MeSH terms: Models, Chemical*
  14. Kamil RN, Yusup S
    Bioresour Technol, 2010 Aug;101(15):5877-84.
    PMID: 20304636 DOI: 10.1016/j.biortech.2010.02.084
    A mathematical model describing chemical kinetics of transesterification of palm-based methyl esters with trimethylolpropane has been developed. The model was developed by utilizing nonlinear regression method, which is an efficient and powerful way to determine rate constants for both forward and reverse reactions. A comparison with previous study which excludes the reverse reactions was made. The model was based on the reverse mechanism of transesterification reactions and describes concentration changes of trimethylolpropane, monoesters and diesters production. The developed model was validated against data from the literature. The reaction rate constants were determined using MATLAB version 7.2 and the ratios of rate constants obtained were well in agreement with those reported in the literature. A good correlation between model simulations and experimental data was observed. It was proven that both methods were able to predict the rate constants with plausible accuracy.
    Matched MeSH terms: Models, Chemical*
  15. Ng SL, Seng CE, Lim PE
    Chemosphere, 2010 Jan;78(5):510-6.
    PMID: 20035966 DOI: 10.1016/j.chemosphere.2009.11.041
    A kinetic model consisting of first-order desorption and biodegradation processes was developed to describe the bioregeneration of phenol- and p-nitrophenol-loaded powdered activated carbon (PAC) and pyrolyzed rice husk (PRH), respectively. Different dosages of PAC and PRH were loaded with phenol or p-nitrophenol by contacting with the respective phenolic compound at various concentrations. The kinetic model was used to fit the phenol or p-nitrophenol concentration data in the bulk solution during the bioregeneration process to determine the rate constants of desorption, k(d), and biodegradation, k. The results showed that the kinetic model fitted relatively well (R(2)>0.9) to the experimental data for the phenol- and p-nitrophenol-loaded PAC as well as p-nitrophenol-loaded PRH. Comparison of the values of k(d) and k shows that k is much greater than k(d). This indicates clearly that the desorption process is the rate-determining step in bioregeneration and k(d) can be used to characterize the rate of bioregeneration. The trend of the variation of the k(d) values with the dosages of PAC or PRH used suggests that higher rate of bioregeneration can be achieved under non-excess adsorbent dosage condition.
    Matched MeSH terms: Models, Chemical*
  16. Bhatia S, Abdullah AZ, Wong CT
    J Hazard Mater, 2009 Apr 15;163(1):73-81.
    PMID: 18649998 DOI: 10.1016/j.jhazmat.2008.06.055
    Adsorption behaviours of butyl acetate in air have been studied over silver-loaded Y (Si/Al=40) and ZSM-5 (Si/Al=140) zeolites. The silver metal was loaded into the zeolites by ion exchange (IE) and impregnation (IM) methods. The adsorption study was mainly conducted at a gas hourly space velocity (GHSV) of 13,000 h(-1) with the organic concentration of 1000 ppm while the desorption step was carried out at a GHSV of 5000 h(-1). The impregnated silver-loaded adsorbents showed lower uptake capacity and shorter breakthrough time by about 10 min, attributed to changes in the pore characteristics and available surface for adsorption. Silver exchanged Y (AgY(IE)) with lower hydrophobicity showed higher uptake capacity of up to 35%, longer adsorbent service time and easier desorption compared to AgZSM-5(IE). The presence of water vapour in the feed suppressed the butyl acetate adsorption of AgY(IE) by 42% due to the competitive adsorption of water on the surface and the effect was more pronounced at lower GHSV. Conversely, the adsorption capacity of AgZSM-5(IE) was minimally affected, attributed to the higher hydrophobicity of the material. A mathematical model is proposed to simulate the adsorption behaviour of butyl acetate over AgY(IE) and AgZSM-5(IE). The model parameters were successfully evaluated and used to accurately predict the breakthrough curves under various process conditions with root square mean errors of between 0.05 and 0.07.
    Matched MeSH terms: Models, Chemical*
  17. Cheong MY, Ariffin A, Khan MN
    J Phys Chem B, 2007 Oct 25;111(42):12185-94.
    PMID: 17914797
    Pseudo-first-order rate constants (k(obs)) for alkaline hydrolysis of N-benzylphthalimide (1) show a nonlinear decrease with the increase in [C(m)E(n)]T (total concentration of Brij 58, m = 16, n = 20 and Brij 56, m = 16, n = 10) at constant [CH(3)CN] and [NaOH]. These nonionic micellar effects, within the certain typical reaction conditions, have been explained in terms of the pseudophase micellar (PM) model. The values of micellar binding constants (KS) of 1 are 1.04 x 10(3) M(-1) (at 1.0 x 10(-3) M NaOH) and 1.08 x 10(3) M(-1) (at 2.0 x 10(-3) M NaOH) for C(16)E(20) as well as 600 M(-1) (at 7.6 x 10(-4) M NaOH) and 670 M(-1) (at 1.0 x 10(-3) M NaOH) for C(16)E(10) micelles. The pseudo-first-order rate constants (kM) for hydrolysis of 1 in C(16)E(20) micellar pseudophase are approximately 90-fold smaller than those (kW) in water phase. The values of kM for hydrolysis of 1 in C(16)E(10) micelles are almost zero. Kinetic coupled with UV spectral data reveals significant irreversible nonionic micellar binding of 1 molecules in the micellar environment of nearly zero hydroxide ion concentration at >or=0.14 M C(16)E(20) and 1.0 x 10(-3) M NaOH while such observations could not be detected at or=3 x 10(-3) M C(16)E(10) and 7.6 x 10(-4) M NaOH, while the rate of hydrolysis of 1 is completely ceased at >or=0.05 M C(16)E(10) and 7.6 x 10(-4) M NaOH. The rate of hydrolysis of 1 at 5.0 x 10(-2) and 8.8 x 10(-2) M C(16)E(10) and 1.0 x 10(-3) M NaOH reveals the formation of presumably phthalic anhydride, whereas such observation was not observed in the C(16)E(20) micellar system under similar experimental conditions.
    Matched MeSH terms: Models, Chemical*
  18. Campana M, Hosking SL, Petkov JT, Tucker IM, Webster JR, Zarbakhsh A, et al.
    Langmuir, 2015 May 26;31(20):5614-22.
    PMID: 25875917 DOI: 10.1021/acs.langmuir.5b00646
    The structure of the adsorbed protein layer at the oil/water interface is essential to the understanding of the role of proteins in emulsion stabilization, and it is important to glean the mechanistic events of protein adsorption at such buried interfaces. This article reports on a novel experimental methodology for probing protein adsorption at the buried oil/water interface. Neutron reflectivity was used with a carefully selected set of isotopic contrasts to study the adsorption of bovine serum albumin (BSA) at the hexadecane/water interface, and the results were compared to those for the air/water interface. The adsorption isotherm was determined at the isoelectric point, and the results showed that a higher degree of adsorption could be achieved at the more hydrophobic interface. The adsorbed BSA molecules formed a monolayer on the aqueous side of the interface. The molecules in this layer were partially denatured by the presence of oil, and once released from the spatial constraint by the globular framework they were free to establish more favorable interactions with the hydrophobic medium. Thus, a loose layer extending toward the oil phase was clearly observed, resulting in an overall broader interface. By analogy to the air/water interface, as the concentration of BSA increased to 1.0 mg mL(-1) a secondary layer extending toward the aqueous phase was observed, possibly resulting from the steric repulsion upon the saturation of the primary monolayer. Results clearly indicate a more compact arrangement of molecules at the oil/water interface: this must be caused by the loss of the globular structure as a consequence of the denaturing action of the hexadecane.
    Matched MeSH terms: Models, Chemical*
  19. Ahamed E, Hasan MM, Faruque MRI, Mansor MFB, Abdullah S, Islam MT
    PLoS One, 2018;13(6):e0199150.
    PMID: 29924859 DOI: 10.1371/journal.pone.0199150
    In this paper, we introduce a new compact left-handed tunable metamaterial structure, inspired by a joint T-D shape geometry on a flexible NiAl2O4 substrate. The designed metamaterial exhibits an extra-large negative refractive index bandwidth of 6.34 GHz, with an operating frequency range from 4 to 18 GHz. We demonstrate the effects of substrate material thickness on the effective properties of metamaterial using two substrate materials: 1) flame retardant 4 and 2) flexible nickel aluminate. A finite integration technique based on the Computer Simulation Technology Microwave Studio electromagnetic simulator was used for our design, simulation, and investigation. A finite element method based on an HFSS (High Frequency Structure Simulator) electromagnetic simulator is also used to simulate results, perform verifications, and compare the measured results. The simulated resonance peaks occurred at 6.42 GHz (C-band), 9.32 GHz (X-band), and 16.90 GHz (Ku-band), while the measured resonance peaks occurred at 6.60 GHz (C-band), 9.16 GHz (X-band) and 17.28 GHz (Ku-band). The metamaterial structure exhibited biaxial tunable properties by changing the electromagnetic wave propagation in the y and z directions and the left-handed characteristics at 11.35 GHz and 13.50 GHz.
    Matched MeSH terms: Models, Chemical*
  20. Kamarudin AF, Hizaddin HF, El-Blidi L, Ali E, Hashim MA, Hadj-Kali MK
    Molecules, 2020 Nov 03;25(21).
    PMID: 33152997 DOI: 10.3390/molecules25215093
    Deep eutectic solvents (DESs) are green solvents developed as an alternative to conventional organic solvents and ionic liquids to extract nitrogen compounds from fuel oil. DESs based on p-toluenesulfonic acid (PTSA) are a new solvent class still under investigation for extraction/separation. This study investigated a new DES formed from a combination of tetrabutylphosphonium bromide (TBPBr) and PTSA at a 1:1 molar ratio. Two sets of ternary liquid-liquid equilibrium experiments were performed with different feed concentrations of nitrogen compounds ranging up to 20 mol% in gasoline and diesel model fuel oils. More than 99% of quinoline was extracted from heptane and pentadecane using the DES, leaving the minutest amount of the contaminant. Selectivity was up to 11,000 for the heptane system and up to 24,000 for the pentadecane system at room temperature. The raffinate phase's proton nuclear magnetic resonance (1H-NMR) spectroscopy and GC analysis identified a significantly small amount of quinoline. The selectivity toward quinoline was significantly high at low solute concentrations. The root-mean-square deviation between experimental data and the non-random two-liquid (NRTL) model was 1.12% and 0.31% with heptane and pentadecane, respectively. The results showed that the TBPBr/PTSADES is considerably efficient in eliminating nitrogen compounds from fuel oil.
    Matched MeSH terms: Models, Chemical*
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