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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.
Omer Ozturk Steven N. MacEachern 《Annals of the Institute of Statistical Mathematics》2004,56(4):701-720
We develop a method of randomizing units to treatments that relies on subjective judgement or on possible coarse modeling
to produce restrictions on the randomization. The procedure thus fits within the general framework of ranked set sampling.
However, instead of selecting a single unit from each set for full measurement, all units within a set are used. The units
within a set are assigned to different treatments. Such an assignment translates the positive dependence among units within
a set into a reduction in variation of contrasting features of the treatments.
A test for treatment versus control comparison, with controlled familywise error rate, is developed along with the associated
confidence intervals. The new procedure is shown to be superior to corresponding procedures based on completely randomized
or ranked set sample designs. The superiority appears both in asymptotic relative efficiency and in power for finite sample
sizes. Importantly, this test does not rely on perfect rankings; rather, the information in the data on the quality of rankings
is exploited to maintain the level of the test when rankings are imperfect. The asymptotic relative efficiency of the test
is not affected by estimation of the quality of rankings, and the finite sample performance is only mildly affected. 相似文献
3.
Mustafa Çelebier Ertan Şahin Nilgün Ancın Nurşen Altuntaş Öztaş Selma Gül Öztaş 《应用有机金属化学》2007,21(10):viii-viii
The article referenced above was first published online on 30 August 2007 with incorrect pagination; the pagination has now been corrected online and in print. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
4.
Md. Nur Alam Per B. Zetterlund Masayoshi Okubo 《Journal of polymer science. Part A, Polymer chemistry》2007,45(21):4995-5004
Bimolecular termination in nitroxide‐mediated radical polymerization in miniemulsion has been investigated through the heating of a polystyrene–2,2,6,6‐tetramethylpiperidinyl‐1‐oxy macroinitiator and its 4‐hydroxy‐2,2,6,6‐tetramethylpiperidinyl‐1‐oxy analogue in an aqueous toluene dispersion with sodium dodecyl benzenesulfonate as a surfactant at 125 °C. The level of bimolecular termination by combination, evaluated from the high‐molecular‐weight shoulder, was higher in miniemulsion than in solution and increased with decreasing particle size. Quantitative analysis revealed that these results cannot be rationalized solely by nitroxide partitioning to the aqueous phase. The results are explained by an interface effect, by which nitroxide is adsorbed or located at the aqueous–organic interface. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 4995–5004, 2007 相似文献
5.
Tetsuya Okuyama Masaru Nakayama Yoshitsugu Tomokiyo Omer Van Der Biest 《Microscopy and microanalysis》2002,8(1):11-15
Lattice strains around a platelet oxygen precipitate in Si wafer is studied by energy filtering convergent-beam electron diffraction (CBED) and calculations based on the finite element method (FEM). Local lattice strains are measured from CBD patterns obtained with a probe size less than 2 nm in a specimen thicker than 450 nm. Strains measured are compressive along a direction normal to a plate of the precipitation and tensile along a direction parallel to the plate. Two-dimensional stress fields near the precipitate are obtained with FEM computer analyses by fitting the measured strains. It appears that shear stresses are concentrated at the end of the precipitate edge and the maximum shear stress at an interface between the precipitate and the Si-matrix is 1.9 GPa. It is demonstrated that a combination of the energy filtering CBED and FEM is very useful for the study of local strains near interfaces in semiconductor devices, in particular for the study of stress fields that are too steep for application of the conventional CBED technique. 相似文献
6.
Chemical effects on Kβ/Kα X-ray intensity ratios for some Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn compounds are studied experimentally. The X-ray spectra were measured by using a Si (Li) solid state detector with high resolution. The vacancies were produced by heavily filtered 241Am gamma rays. It is found that the Kβ/Kα X-ray intensity ratios measured with compounds deviated up to 43% from the corresponding values of the pure elements. The values for pure elements are compared with the other experimental and with theoretical values. 相似文献
7.
Turan K. Yazicilar Omer Andac Yunus Bekdemir Halil Kutuk Veysel T. Yilmaz William T. A. Harrison 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):m21-m22
The title compound, alternatively named sodium 6‐nitro‐3H‐1,2,3‐benzoxathiazole 2,2‐dioxide monohydrate, Na+·C6H3N2O5S?·H2O, consists of chains of NaO7 units, with the seven donor‐O atoms coming from two water molecules and five p‐nitrobenzoxasulfamate anions. The seven‐coordinate geometry around the Na+ ion is described as monocapped trigonal prismatic, but with a large distortion from ideal geometry. Each triangular face is defined by one O atom each from a water molecule, a nitro group and a sulfonyl group. An O atom from a sulfonyl group caps one of the square faces of the trigonal prism in an unsymmetrical fashion. The water molecules and one sulfonyl O atom are involved in bridging adjacent units, as is the nitro group of the anion. The sulfamate ions adopt an antiparallel alignment between the NaO7 units and are connected to each other by C—H?O and π–π interactions. The three‐dimensional crystal structure is stabilized by a network of strong O—H?N hydrogen bonds. 相似文献
8.
Organoclays can be prepared by modification of the surface with a cationic surface active compound and used for the immobilisation or separation of non-polar contaminants from polluted waters. In this work pumice is used instead of clay material. Batch system experiments were performed for the modification of pumice surface with hexadecyltrimethylammonium bromide. Modification of pumice and then the sorption of pesticide, Fenvalerate, from water have been traced by FT-IR spectroscopy. 相似文献
9.
Yildiray Topcu Omer Andac Veysel T. Yilmaz William T. A. Harrison 《Journal of Molecular Structure》2002,610(1-3):99-103
The synthesis, molecular and crystal structure of bis(triethanolamine)Mn(II) saccharinate, [Mn(tea)2](sac)2 are reported. The configuration of the tea ligands results in an unusual example of coordination number seven for the Mn(II) ion. The two triethanolamine (tea) ligands coordinate to the Mn(II) ion forming a monocapped trigonal prism geometry, in which one of the tea ligands behaves as a tridentate ligand, while the other one acts as a tetradentate donor. The free and coordinated hydroxyl hydrogens of the tea ligands are involved in hydrogen bonding with the amine nitrogen, carbonyl and sulfonyl oxygens of the neighbouring sac ions to form a three-dimensional infinite network. A weak π–π interaction between the phenyl rings of the sac ions also occurs. 相似文献
10.
Ibrahim Isildak Murat Yolcu Omer Isildak Nadir Demirel Giray Topal Halil Hosgoren 《Mikrochimica acta》2004,144(1-3):177-181
Two diaza-crown ether compounds were synthesized and evaluated as Ag+-selective carriers in polyvinylchloride (PVC) membrane electrodes of solid-state type. The all-solid-state PVC membrane electrode based on N,N-Dibenzyl-dibenzo-diaza-18-crown-6 exhibited a super-Nernstian response (75±10mV per decade) over the concentration range of 1×10–1 to 7×10–6M of Ag+ ion and a detection limit of 3×10–6M, at a wide range of pH (pH 4–7). The response time of the electrode was fast (less than 10s), and it can be used for three months without any significant deviation in potential. The proposed all-solid-state PVC membrane electrodes revealed high selectivity toward Ag+ ion with respect to alkali, alkaline earth, heavy and transition metal ions. A flow-through cell of all-solid-state PVC membrane Ag+-selective electrode based on N,N-Dibenzyl-dibenzo-diaza-18-crown-6 has also been prepared and applied for flow-injection analysis of Ag+ ion in solution. 相似文献