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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.
Saleh Z. M. Nasser H. Özkol E. Günöven M. Abak K. Canli S. Bek A. Turan R. 《Journal of nanoparticle research》2015,17(10):1-12
Journal of Nanoparticle Research - Plasmonic interfaces consisting of silver nanoparticles of different sizes (50–100&;nbsp;nm) have been processed by the self-assembled dewetting... 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.
5.
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
6.
Estimating market shares in each market segment using the information entropy concept 总被引:3,自引:0,他引:3
Sales data of a certain product for the various competitors are usually available at the aggregate level. However these data give no clue to the heterogeneities in the sales pattern across different market segments. Heterogeneities are caused by different purchasing behavior in each market segment; as a purchaser in a segment will be attracted to the attributes of the product most important to that segment. This concept can be formalized via a simple attraction model that utilizes an elasticity measure for each quality or price attribute [G.S. Carpenter, L.G. Cooper, D.M. Hanssens, D.F. Midgley, Modeling asymmetric competition, Marketing Science 7 (4) (1998) 393–412]. Assessment of these elasticities is not difficult since customer response – in each market segment – to perception of quality and price is tracked by most firms [J. Ross, D. Georgoff, A survey of productive and quality issues in manufacturing. The state of the industry, Industrial Management 3 (5) (1991) 22–25]. This paper attempts to formulate a generic framework based on the information entropy concept that utilizes such an attraction model to estimate competitors’ sales in each market segment. 相似文献
7.
This paper describes an optimization technique based on an heuristic procedure which is applied to analyse and improve the efficiency of the design of Global Positioning System (GPS) surveying networks. GPS is a valuable survey tool because of its ability to increase the accuracy, speed and flexibility of a survey. A GPS network can be defined as a number of stations, which are co-ordinated by a series of sessions, formed by placing receivers on stations. The goal is to select the best order in which these sessions can be organised to give the best possible schedule. Generally, solving large networks to optimality requires impractical computational time. This paper proposes a Tabu Search technique which provides optimal or near-optimal solutions for large networks with an acceptable amount of computational effort. Computational results for several case studies with known and unknown optimal schedules have been presented to assess the performance of the proposed technique. 相似文献
8.
James J. Gallagher Edward K. Chess Saleh M. Arghestani Michael L. Gross 《Journal of mass spectrometry : JMS》1983,18(3):118-126
Mechanisms for decomposition of 1- and 2-phenyltetralins were investigated using low resolution mass spectrometry and metastable ion techniques. Four primary decompositions were observed for 1-phenyltetralin radical cations: (1) the loss of C6H6 via a 1,4-elimination; (2) the elimination of ethene via competing losses from carbons 3 + 4 and carbons 2 + 3; (3) the loss of C8H8, probably through a stepwise Diels-Alder cycloreversion to expel styrene; and (4) the loss of methyl radical involving carbon 2 and possibly carbon 4. Three major decompositions were observed for 2-phenyltetralin radical cations: (1) the loss of C8H8, possibly through a Diels-Alder cycloreversion to expel styrene; (2) the loss of C6H6 via a 1,3 elimination; and (3) the loss of methyl radical from carbon 1. Various exchange reactions occur prior to these losses, but they proved to be incomplete even for metastable ions. 相似文献
9.
Two simple and sensitive spectrophotometric methods are described for the determination of six penicillin derivatives. The methods are based on the reaction of these drugs as n-electron donors with either 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) or 7,7,8,8-tetracyanoquinodimethane (TCNQ) as pi-acceptors, to give a highly coloured radical anion. The coloured products are quantified spectrophotometrically at 460 and 842 nm for DDQ and TCNQ, respectively. The optimization of the different experimental conditions is described. The interference from streptomycin sulphate and common degradation products was also studied. The proposed methods were applied successfully to the determination of the different penicillins investigated, either in pure or dosage forms, with good accuracy and precision. The results were compared with those given by the official United States Pharmacopeial XXI method. 相似文献
10.
Spectrofluorometric determination of certain quinolone antibacterials using metal chelation 总被引:1,自引:0,他引:1
Simple, rapid, reliable, and sensitive spectrofluorometric methods were developed for the determination of eight quinolone antibacterials namely ciprofloxacin, norfloxacin, lomefloxacin, difloxacin, amifloxacin, pefloxacin, ofloxacin, and nalidixic acid. The methods depend on the chelation of each of the studied drugs with zirconium, molybdenum, vanadium or tungsten to produce fluorescent chelates. Different factors affecting the relative fluorescence intensity of the resulting chelates were studied and optimised. At the optimum reaction conditions, the drug-metal chelates showed excitation maxima ranging from 274 to 295 nm and emission maxima ranging from 409 to 495 nm. The chelates were found to be stable at room temperature for 2 days and show good stability upon increasing temperature to 50 °C for about 1 h. Rectilinear calibration graphs were obtained in the range of 10-60 ng ml−1 for each of the investigated drugs and the limits of detection and quantitation ranged from 1.214 to 2.046 and from 4.047 to 6.819 ng ml−1, respectively. The molar ratios of the formed chelates were determined by Job's method and their association constants were also calculated. The developed methods were applied successfully for the determination of the studied drugs in their pharmaceutical dosage forms with a good precision and accuracy compared to official and reported methods as revealed by t- and F-tests. They were also applied for the determination of studied drugs in spiked urine and plasma samples. 相似文献