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Molecular dynamics simulations were conducted to predict the structural properties and phase transition temperatures of n-alkanethiols CH(3)(CH(2))(n-1)SH (Cn, 4 ≤ n ≤ 22) self-assembled monolayers (SAMs) on Au (111) surfaces. We studied the effects of chain length on the structural properties, including tilt and orientation angles, and on phase transition temperature. We found clear dependence of the structural properties, on both the number of carbon atoms, n; and on n being odd or even. Alkanethiols with n ≤ 7 show liquid-like behavior and large rotational mobility, whereas those with n ≥ 12 are well-ordered and stable. For 12 ≤ n ≤ 15, odd-even effects are observed, where for n = odd, larger tilt angles, oriented in the direction of their next next nearest neighbor (NNNN), and for n = even, lower tilt angles, mostly tilted toward next nearest neighbor (NNN), were observed. For 15 ≤ n ≤ 19, we find tilt angle and orientation to be independent of n. For all alkanethiols, a gradual decrease of the tilt angle occurred by increasing the temperature from 300 to 420 K. Order-disorder phase transitions occurred at a certain temperature. This was signified by abrupt instabilities in the tilt orientation angle. This transition temperature showed an enhancement of ~67-100 °C over the melting point of the corresponding n-alkane bulk system. This enhancement depended on n, and was larger for n = odd. Overall, we found that odd alkanethiols show better structural and thermal stability, and smaller gauche defects. 相似文献
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Reza Hosseinzadeh Mohammad Gheshlagi Rahele Tahmasebi Farnaz Hojjati 《Central European Journal of Chemistry》2009,7(1):90-95
The interaction of Procaine hydrochloride (PC) with cationic, anionic and non-ionic surfactants; cetyltrimethylammonium bromide
(CTAB), sodium dodecyl sulfate (SDS) and triton X-100, were investigated. The effect of ionic and non-ionic micelles on solubilization
of Procaine in aqueous micellar solution of SDS, CTAB and triton X-100 were studied at pH 6.8 and 29°C using absorption spectrophotometry.
By using pseudo-phase model, the partition coefficient between the bulk water and micelles, Kx, was calculated. The results showed that the micelles of CTAB enhanced the solubility of Procaine higher than SDS micelles
(Kx = 96 and 166 for SDS and CTAB micelles, respectively) but triton X-100 did not enhanced the solubility of drug because of
weak interaction with Procaine. From the resulting binding constant for Procaine-ionic surfactants interactions (Kb = 175 and 128 for SDS and CTAB surfactants, respectively), it was concluded that both electrostatic and hydrophobic interactions
affect the interaction of surfactants with cationic procaine. Electrostatic interactions have a great role in the binding
and consequently distribution of Procaine in micelle/water phases. These interactions for anionic surfactant (SDS) are higher
than for cationic surfactant (CTAB). Gibbs free energy of binding and distribution of procaine between the bulk water and
studied surfactant micelles were calculated.
相似文献
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Farnaz Farbod Behzad Pourabbas Mehdi Sharif 《Journal of Polymer Science.Polymer Physics》2013,51(6):441-451
Breath figure formation was carried out directly on the surface of poly(methylmethacrylate) using a mixture of a good solvent, tetrahydrofuran, and a nonsolvent, water. Direct breath figure formation was coined for this method and a mechanism was proposed to describe the figure formation by the method based on hypothesizes available for the normal breath figure formation. The proposed mechanism is such that the sonication effect, immersion time, and water content on characteristics of the obtained figures can be explained. The figured surface was then made superhydrophobic with a water contact angle of 175° using in situ growing of perfluoro modified silica nanoparticles inside the figure cell by one-pot method. The spherical modified silica nanoparticles were detected being trapped by figure features providing a mechanical entrapment of the low-surface energy nanoparticles. © 2013 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2013 相似文献
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Journal of Cluster Science - In this research, we used a fast and simple method for synthesis of calcium titanate (CaTiO3) and calcium ferrite (CaFe2O4) nanostructures: microwave assisted... 相似文献
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Eslami Farnaz Pourayoubi Mehrdad Sabbaghi Fahimeh Dušek Michal Baniyaghoob Sahar Skořepová Eliška 《Crystallography Reports》2022,67(2):218-223
Crystallography Reports - For structures with a C2PO2 skeleton, a comparison of “single-and-half” phosphorus–oxygen bonds with single and double phosphorus–oxygen bonds is... 相似文献
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We report molecular dynamics simulation of crystallization of model alkane systems conducted under constant pressure conditions. We have studied crystallization of n-eicosane (C20H42) and n-hexacontane (C60 H122) under quiescent and shearing conditions. We find preshearing before subjecting the melt to quiescent crystallization enhances the crystallization of higher molecular weight hexacontane, whereas, for low molecular weight eicosane, no significant change can be detected. For both alkanes applying steady planar shear significantly speeds up the crystallization. The crystal growth rate increases with the shear rate. However, we find that the critical shear rate above which the crystallization is enhanced, is inversely proportional to the size of the chains. In all cases the Weissenberg numbers of the sheared systems are moderate. We estimate them to be in the range of 0.01–10. Our quiescent simulations for eicosane predict crystallization temperature and lattice parameters of the crystalline phase in good agreement with experimental measurements. We have compared an order parameter used in the simulations against one analogous to that used in dilatometry experiments. Using this order parameter as a measure of crystallinity we predict the crystal growth rate of n-eicosane to be a maximum at ∼300 K in good agreement with experiments. Fitting crystallization growth data to Avrami's model we have calculated Avrami growth functions and exponents for many cases. For quiescent crystallization of n-eicosane we found the Avrami exponent calculated using our order parameter for defining degree of crystallinity, agrees well with that obtained in the experiments. For C60 the crystallization process is very slow at quiescent conditions; however preshearing enhances the crystal growth. 相似文献
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Niloufar Afzali Reihaneh Kardanpour Farnaz Zadehahmadi Shahram Tangestaninejad Majid Moghadam Valiollah Mirkhani Adam Mechler Iraj Mohammadpoor‐Baltork Mehrnaz Bahadori 《应用有机金属化学》2019,33(11)
A novel heterogeneous nanocatalyst was established by supporting molybdenum (VI) on Zr6 nodes in the structure of the well‐known UiO‐66 metal–organic framework (MOF). The structure of the UiO‐66 before and after Mo (VI) immobilization was confirmed with XRD, DR‐FTIR and UV–vis spectroscopy, and the presence and amount of Mo (VI) was identified by X‐ray photoelectron spectroscopy and inductively coupled plasma atomic emission spectroscopy. TEM imaging confirmed the absence of Mo clusters on the MOF surface, while SEM confirmed that the appearance of the MOF has not changed upon immobilizing the Mo (VI) catalyst. BET adsorption measurements were used to confirm the porosity of the catalyst. The catalytic activity of this heterogeneous catalyst was investigated in oxidation of sulfides with H2O2 in acetonitrile and oxidative desulfurization of dibenzothiophene. Easy work up, convenient and steady reuse and high activity and selectivity are prominent properties of this new hybrid material. 相似文献
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Shuai Zong Lan Li Jinglei Li Farnaz Shaikh Liu Yang Ming Ye 《Applied biochemistry and biotechnology》2017,182(2):669-686
In the present study, an intracellular melanin, named LIM205, was separated from Lachnum YM205 mycelia and was purified on a Sephadex G-15 column. The molecular weight of LIM205 was determined as 522 Da, and its molecular formula was speculated as C28H14N2O7S. The possible chemical structure of LIM205 was determined according to the results of Fourier transform infrared (FT-IR), 1H NMR, 13C NMR, and pyrolysis/GC-MS analysis. With the aim to increase its water solubility, its carboxymethylated derivative, named CLIM205, was formed by the substitution of hydrogen atoms in LIM205 with one, two, and three carboxymethylate groups. FT-IR, UV, and ESI-MS analysis demonstrated that the carboxymethylate groups were conjugated onto LIM205. The lead detoxification activities of LIM205 and CLIM205 had also been investigated. In vivo test showed that both LIM205 and CLIM205 reduced the tissue lead concentration, enhanced lead excretion, and reversed lead-induced alterations in superoxide dismutase (SOD), glutathione peroxidase (GSH-Px), and malondialdehyde (MDA) concentrations in mice, with CLIM205 showed better efficacy. The study indicates that LIM205 and CLIM205 have significant lead detoxification effect which will contribute to solve related problems. 相似文献