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1.
Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material. 相似文献
2.
Optical trapping forces of polystyrene microspheres are analyzed both theoretically and experimentally, and comparisons are
made between the two. Discrepancies are mainly caused by straight-ray approximation for axial trapping, and by trapping-position
vertical displacement due to gravity for transverse trapping. 相似文献
3.
A nanoscale
multivalent platinum drug based on a poly(amidoamine) [PAMAM] dendrimer (generation
4.5, carboxylate surface) has been synthesized and fully characterized using
a variety of spectroscopic, chromatographic and thermal methods. Treatment
of the dendrimer with an aqueous solution containing an excess diaquo(cis-1,2-diaminocyclohexane)platinum(II) produces
a conjugate containing approximately forty (diaminocyclohexane)platinum(II)
moieties at the surface of the dendrimer. This material undergoes smooth two-stage
thermal decomposition to provide residual platinum oxide reflecting the platinum
loading in the drug. 相似文献
4.
The composites of barium ferrite coated on hollow ceramic microspheres were prepared using sol-gel technique. The crystal structure, morphology and microwave absorption properties of composite powders with different weight ratio of microspheres were studied with XRD, EDS, FESEM and vector network analyzer. The results show that the microwave absorption properties of composite powders are greatly improved. The maximum microwave loss of composite powders reaches 31 dB with an amount of 50 wt.% microspheres, and its density is only about 1.80 g/cm3. The effect of hollow ceramic microspheres on the microwave absorption property is also discussed. 相似文献
5.
6.
Chenghang Wang 《Applied Surface Science》2006,253(4):2282-2288
In this paper, thin films of titanium oxide imprinted with O,O-dimethyl-(2,4-dichlorophenoxyacetoxyl)(3′-nitrobenyl) methinephosphonate (Phi-NO2) were prepared via liquid phase deposition (LPD) method on a glassy carbon electrode. The imprinted molecular in the films was removed by treatment with immersion in CH2Cl2. X-ray diffraction (XRD) and electrochemical methods were introduced to show the evidence of the molecular imprinting phenomenon. It was also found that the recognition ability of the sensor depended on the substituents associated with tridimensional structures of the nitro-compounds. Under the optimized condition, the sensor showed better sensitivity, selectivity and reproducibility to the imprinted molecule and the linear relationship between the current and the concentration of analyte in the range of 0.1-50 μM was obtained. LPD proved to be a powerful method for imprinting titanium oxide thin sense films. 相似文献
7.
海藻酸钠/大豆蛋白共混凝胶微球的结构 总被引:4,自引:1,他引:3
利用钙离子交联海藻酸钠/大豆分离蛋白共混溶液,制得海藻酸钠/大豆分离蛋共混凝胶微球.结果表明,海藻酸钠和大豆分离蛋白质量配比的不同以及各组分间相互作用的变化,微球呈现不同的微观结构.将微球干燥后置于水中溶胀,微球的尺寸无法回复到干燥前的尺寸,这是由于真空干燥处理使水分子挥发,促进微球内组分间形成了强的氢键作用所致.此外,用碱处理该共混微球,发现由于大豆分离蛋白溶解以及部分钙离子被置换析出,微球塌陷且内部形成了大孔. 相似文献
8.
A. A. Shutov 《Fluid Dynamics》2008,43(4):533-546
Weakly conducting fluid flows in an electric field in the presence of phase interfaces are investigated theoretically and experimentally. The object of the investigation is an axisymmetric jet. The analysis is carried out within the framework of electrohydrodynamics (EHD) with allowance for surface charge transfer on mobile interfaces. The jet shape is calculated at large distances from the outflow point. The theoretical and experimental data are compared for Newtonian and polymeric fluids. 相似文献
9.
Conductive composite films of poly(styrene‐co‐n‐butylacrylate) copolymers filled with low‐density, Ni‐plated core‐shell polymeric particles were prepared and their behaviors of positive temperature coefficient of resistance (PTCR) were investigated. When the conductive fillers in the composite film were loaded beyond the critical volume, 10 up to 25 vol %, composite films exhibited a unique electrical resistant transition behavior, which the electrical resistance rapidly increased by several orders of magnitude at the critical temperature. The PTCR transition temperature, in general, occurred before the glass transition temperature of polymer matrix. Further increased the conductive filler loading to 30 vol %, the overpacked conduction paths were formed in the entire composite and the PTCR effects became blurred. While the composite film treated with thermal cycle several times from room temperature up to 120 °C, the electrical resistivity increased accompanied with the shift of the PTCR transition to lower temperature. The reason might have been caused by the formed interfacial cracks within the composite film. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 322–329, 2007 相似文献
10.
S.F. Lienin R. Brüschweiler R.R. Ernst 《Journal of magnetic resonance (San Diego, Calif. : 1997)》1998,131(2):184-190
The viscosity-dependent retarding effect of a polymeric solvent on the rotation of small solute molecules is investigated by13C NMR relaxation measurements. It is found that the relaxation data of 1,3-dibromoadamantane in highly viscous polymeric chlorotrifluoroethene can be explained neither by isotropic nor by realistic anisotropic tumbling in a single environment. The experimental data are rationalized in terms of fast exchange between at least two environments with correlation times differing by up to two orders of magnitude. The study shows that a uniform retardation of molecular tumbling by a polymeric solvent, desirable for shifting the NMR observation window in studies of intramolecular mobility, is not always feasible. 相似文献