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Molecular Structure,Vibrational Spectra,Molecular Docking,and ADMET Study of Cellulose Triacetate II
Celik Sefa Demirag A. Demet Ozel Aysen E. Akyuz Sevim 《Optics and Spectroscopy》2020,128(8):1138-1150
Optics and Spectroscopy - People have started to look for alternative sources because of the health problems created by petrochemical products used in all areas of human life and environmental... 相似文献
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Akyuz Sevim Celik Sefa Usta Abdullah Taner Ozel Aysen E. Yılmaz Gözde Yılmaz Salih 《Optics and Spectroscopy》2020,128(8):1318-1327
Optics and Spectroscopy - Endometriosis is a benign gynecologic disorder. It is particularly common among young women and may make pregnancy difficult. In this study molecular level... 相似文献
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Yasemin Ö. Çiftci Kemal Çolakoğlu Sefa Kazanç SonerÖzgen 《Central European Journal of Physics》2006,4(4):472-480
This paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as
elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the
modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure
on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical
calculations and experimental data. 相似文献
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In this paper, the homotopy perturbation method (HPM) is developed to obtain approximate analytical solutions of a fractional Boussinesq equation with initial condition. The fractional derivatives are described in the Caputo sense. Some examples are given and comparisons are made, the comparisons show that the HPM is very effective and convenient and overcomes the difficulty of traditional methods. The numerical results show that the approaches are easy to implement and accurate when applied to space‐ and time‐fractional equations. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
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Simultaneous and sequential poly(N-isopropyl acrylamide) (PNIPAAm)/poly(dimethyl siloxane) (PDMS) semi-interpenetrating polymer networks (IPNs) with different linear PDMS contents were prepared by free radical polymerization method. Their phase morphologies have been characterized by FTIR, DSC and SEM. The simultaneous semi-IPNs exhibited phase transition temperatures (Tpt) shifted higher temperature from glass transition temperatures (Tg) of their respective homopolymers, suggesting a heterophase morphology and only physical entanglement between the PNIPAAm network and linear PDMS with high molecular weight (Mn≈9000 g/mol). For sequential semi-IPNs, the shift of Tpts towards lower temperature suggested that the chemical interaction between the constituents of the IPNs increased with increasing PDMS content in the network. In addition, these semi-IPNs were characterized for their thermo-sensitive behaviour by equilibrium swelling studies. The results showed that incorporation of hydrophobic PDMS polymer into the thermo- and pH-sensitive PNIPAAm and P(NIPAAm-co-IA) (itaconic acid) hydrogels by semi-IPN formation decreased swelling degrees of IPNs without affecting their LCSTs whereas addition of acrylated PDMS (Tegomer V-Si 2250) as crosslinker instead of N,N′-methylenebisacrylamide (BIS) into the structures of these hydrogels changed their LCSTs along with their swelling degrees. 相似文献
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Gülen Ferah Kemal Colakoglu Yasemin Oztekin Ciftci Soner Ozgen Sefa Kazanc 《Central European Journal of Physics》2007,5(2):207-220
In this study, molecular dynamics simulations are performed by using a modified form of Morse potential function in the framework
of the Embedded Atom Method (EAM). Temperature-and pressure-dependent behaviours of bulk modulus, second-order elastic constants
(SOEC), and the linear-thermal expansion coefficient is calculated and compared with the available experimental data. The
melting temperature is estimated from 3 different plots. The obtained results are in agreement with the available experimental
findings for iridium.
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Raif Kurtaran Cengiz Arici Sefa Durmu Din?er Ulkü Orhan Atakol 《Analytical sciences》2003,19(2):335-336
In the title compound, the coordination around the Cu atom is a distorted square-pyramid involving three N atoms from the ligand and one N atom from the azido group at the basal plane. The Cl atom is located at the apical position. The Cu atom is 0.32(5)A above the basal plane. There are three intramolecular and four weak intermolecular hydrogen bonds in the structure. IR spectra confirm the asymmetric N3 stretching vibrations of the terminal azide group. 相似文献
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Tayfun Hüyük Antonio Di Nitto Grzegorz Jaworski Andrés Gadea José Javier Valiente-Dobón Johan Nyberg Marcin Palacz Pär-Anders Söderström Ramon Jose Aliaga-Varea Giacomo de Angelis Ayşe Ataç Javier Collado Cesar Domingo-Pardo Francisco Javier Egea Nizamettin Erduran Sefa Ertürk Gilles de France Rafael Gadea Vicente González Vicente Herrero-Bosch Ayşe Kaşkaş Victor Modamio Marek Moszynski Enrique Sanchis Andrea Triossi Robert Wadsworth 《The European Physical Journal A - Hadrons and Nuclei》2016,52(3):55
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The Ni–Al alloys which exhibit the thermoelastic phase transformations in the composition range from 60 to 65 atomic percentage of Ni are widely used in the high technology applications. In this study, thermoelastic phase transformations of Ni–37.5 at.% Al alloys at 0, 1 and 2 GPa pressures were investigated by using MD simulation. Physical interactions among atoms in the alloy system were modelled using Sutton–Chen version of the embedded atom method based on many-body interactions. The potential parameters for cross interactions between Ni and Al atoms were estimated by optimising the results obtained from the molecular dynamics simulations. Moreover, the effect of applied pressure on transformation temperatures, enthalpy, entropy and elastic energy of model alloy system were investigated. The obtained result showed that the transformation temperature increased with applied pressure while enthalpy, entropy and elastic energy decreased. The values of the thermodynamical parameters that obtained in this study are in very good agreement with results of experimental studies. 相似文献