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1.
Spyridon Koutsoukos Frederik Philippi Francisco Malaret Tom Welton 《Chemical science》2021,12(20):6820
There are thousands of papers published every year investigating the properties and possible applications of ionic liquids. Industrial use of these exceptional fluids requires adequate understanding of their physical properties, in order to create the ionic liquid that will optimally suit the application. Computational property prediction arose from the urgent need to minimise the time and cost that would be required to experimentally test different combinations of ions. This review discusses the use of machine learning algorithms as property prediction tools for ionic liquids (either as standalone methods or in conjunction with molecular dynamics simulations), presents common problems of training datasets and proposes ways that could lead to more accurate and efficient models.In this review article, the authors discuss the use of machine learning algorithms as tools for the prediction of physical and chemical properties of ionic liquids. 相似文献
2.
Brandão Pedro Francisco Ramos Rui Miguel Rodrigues José António 《Analytical and bioanalytical chemistry》2018,410(26):6873-6880
Analytical and Bioanalytical Chemistry - Formaldehyde is often applied in the industrial production of different products, such as textiles, insulation materials, or cosmetics, due to its... 相似文献
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Biosorption of Chromium(III) by Biomass of Seaweed Sargassum sp. in a Fixed-Bed Column 总被引:2,自引:0,他引:2
Eneida Sala Cossich Edson Antonio da Silva Célia Regina Granhen Tavares Lúcio Cardozo Filho Teresa Massako Kakuta Ravagnani 《Adsorption》2004,10(2):129-138
This work aimed at modeling chromium biosorption using the biomass of seaweed Sargassum sp. in a fixed-bed column. The mathematical model used was obtained from the mass balance of the component in the liquid phase and in the biosorbent material. The effects of both axial dispersion in the column and the resistance to mass transfer in the solid were considered for the solution of the partial differential equations of the model, using the Galerkin method on finite elements. To represent the equilibrium data of the batch system the Langmuir isotherm were used. The chromium ion adsorption capacity of the seaweed Sargassum sp., at a temperature of 30°C and pH 3.5, was 2.61 mmol/g. The model performance was evaluated from experimental data obtained at 30°C for flow rates of 2, 6 and 8 mL/min. The parameters of the model, mass transfer and axial dispersion coefficients, were adjusted from these experimental data. The model proved adequate to describe chromium biosorption dynamics in fixed-bed columns. 相似文献
6.
Generally, in homotopy theory a cylinder object (or, its dual, a path object) is used to define homotopy between morphisms,
and a cone object is used to build exact sequences of homotopy groups. Here, an axiomatic theory based on a cone functor is
given. Suspension objects are associated to based objects and cofibrations, obtaining homotopy groups referred to an object
and relative to a cofibration, respectively. Exact sequences of these groups are built. Algebraic and particular examples
are given. We point out that the main results of this paper were already stated in [3], and the purpose of this article is
to give full details of the foregoing. 相似文献
7.
Francisco‐Javier Sayas 《Numerical Methods for Partial Differential Equations》2003,19(5):555-570
This article presents and analyzes a simple method for the exterior Laplace equation through the coupling of finite and boundary element methods. The main novelty is the use of a smooth parametric artificial boundary where boundary elements fit without effort together with a straight approximate triangulation in the bounded area, with the coupling done only in nodes. A numerically integrated version of the algorithm is also analyzed. Finally, an isoparametric variant with higher order is proposed. © 2003 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 19: 555–570, 2003 相似文献
8.
H.D. Fonseca Filho R. Prioli M.P. Pires A.S. Lopes P.L. Souza F.A. Ponce 《Applied Physics A: Materials Science & Processing》2007,89(4):945-949
Atomic-force nanolithography was used to control the nucleation sites of InAs nanostructures on InP substrates. Indentations
with a wide range of dimensions were produced on InP. InAs nanostructures were selectively grown by metal organic vapor phase
epitaxy. It is shown that the number of active nucleation sites depends on the normal force applied during nanoindentation.
Crystalline defects introduced by nanoindentation are shown to be nucleation sites for these nanostructures. The presence
of screw dislocations within the grown nanostructures further supports this observation.
PACS 81.07.-b; 68.37.Ps; 81.16.Nd 相似文献
9.
A. E. S. Vives S. Moreira S. M. B. Brienza O. L. A. Zucchi V. F. Nascimento Filho 《Journal of Radioanalytical and Nuclear Chemistry》2006,270(1):147-153
Summary The objective of this study was to use synchrotron radiation total reflection X-ray fluorescence analysis (SR-TXRF) for the
determination of metals and other elements in food available to the population in commercial establishments, in order to evaluate
the risks of contamination by these products. The analyzed species were vegetables, leafy vegetables, fruits, cereal and grain.
The results indicated that some species were contaminated by Cr, Cu, Zn and Pb with concentrations much higher than the reference
values. 相似文献
10.