scholarly journals Sonochemistry: Non-Classical Way of Synthesis

2019 ◽  
Vol 9 (6-s) ◽  
pp. 229-232
Author(s):  
Pintu Prajapati ◽  
Avani Sheth ◽  
Dhaval M Patel ◽  
Advaita Patel ◽  
Priti Mehta

This review presents the detailed picture of current knowledge on ultrasound assisted chemical reactions and its green approach in chemical synthesis. This article illustrates the theoretical background and details about ultrasound, its mechanism (cavitation, the driving force) in chemical synthesis, types of reactions with different systems and its utility. All the reported applications have shown that Sonochemistry, ultrasound assisted chemical reaction is a green and economical viable approach for drug, impurity or chemical intermediate synthesis. Keywords: Cavitation, Sonocatalysis, Sonochemistry Ultrasound

2021 ◽  
Vol 7 (15) ◽  
pp. eabe4166
Author(s):  
Philippe Schwaller ◽  
Benjamin Hoover ◽  
Jean-Louis Reymond ◽  
Hendrik Strobelt ◽  
Teodoro Laino

Humans use different domain languages to represent, explore, and communicate scientific concepts. During the last few hundred years, chemists compiled the language of chemical synthesis inferring a series of “reaction rules” from knowing how atoms rearrange during a chemical transformation, a process called atom-mapping. Atom-mapping is a laborious experimental task and, when tackled with computational methods, requires continuous annotation of chemical reactions and the extension of logically consistent directives. Here, we demonstrate that Transformer Neural Networks learn atom-mapping information between products and reactants without supervision or human labeling. Using the Transformer attention weights, we build a chemically agnostic, attention-guided reaction mapper and extract coherent chemical grammar from unannotated sets of reactions. Our method shows remarkable performance in terms of accuracy and speed, even for strongly imbalanced and chemically complex reactions with nontrivial atom-mapping. It provides the missing link between data-driven and rule-based approaches for numerous chemical reaction tasks.


2021 ◽  
Vol 2 (1) ◽  
pp. 168-186
Author(s):  
Bahareh Vafakish ◽  
Lee D. Wilson

The nanoreactor concept and its application as a modality to carry out chemical reactions in confined and compartmentalized structures continues to receive increasing attention. Micelle-based nanoreactors derived from various classes of surfactant demonstrate outstanding potential for chemical synthesis. Polysaccharide (glycan-based) surfactants are an emerging class of biodegradable, non-toxic, and sustainable alternatives over conventional surfactant systems. The unique structure of glycan-based surfactants and their micellar structures provide a nanoenvironment that differs from that of the bulk solution, and supported by chemical reactions with uniquely different reaction rates and mechanisms. In this review, the aggregation of glycan-based surfactants to afford micelles and their utility for the synthesis of selected classes of reactions by the nanoreactor technique is discussed. Glycan-based surfactants are ecofriendly and promising surfactants over conventional synthetic analogues. This contribution aims to highlight recent developments in the field of glycan-based surfactants that are relevant to nanoreactors, along with future opportunities for research. In turn, coverage of research for glycan-based surfactants in nanoreactor assemblies with tailored volume and functionality is anticipated to motivate advanced research for the synthesis of diverse chemical species.


1981 ◽  
Vol 18 (01) ◽  
pp. 263-267 ◽  
Author(s):  
F. D. J. Dunstan ◽  
J. F. Reynolds

Earlier stochastic analyses of chemical reactions have provided formal solutions which are unsuitable for most purposes in that they are expressed in terms of complex algebraic functions. Normal approximations are derived here for solutions to a variety of reactions. Using these, it is possible to investigate the level at which the classical deterministic solutions become inadequate. This is important in fields such as radioimmunoassay.


2020 ◽  
Author(s):  
Philippe Schwaller ◽  
Daniel Probst ◽  
Alain C. Vaucher ◽  
Vishnu H Nair ◽  
David Kreutter ◽  
...  

<div><div><div><p>Organic reactions are usually assigned to classes grouping reactions with similar reagents and mechanisms. Reaction classes facilitate communication of complex concepts and efficient navigation through chemical reaction space. However, the classification process is a tedious task, requiring the identification of the corresponding reaction class template via annotation of the number of molecules in the reactions, the reaction center and the distinction between reactants and reagents. In this work, we show that transformer-based models can infer reaction classes from non-annotated, simple text-based representations of chemical reactions. Our best model reaches a classification accuracy of 98.2%. We also show that the learned representations can be used as reaction fingerprints which capture fine-grained differences between reaction classes better than traditional reaction fingerprints. The unprecedented insights into chemical reaction space enabled by our learned fingerprints is illustrated by an interactive reaction atlas providing visual clustering and similarity searching. </p><p><br></p><p>Code: https://github.com/rxn4chemistry/rxnfp</p><p>Tutorials: https://rxn4chemistry.github.io/rxnfp/</p><p>Interactive reaction atlas: https://rxn4chemistry.github.io/rxnfp//tmaps/tmap_ft_10k.html</p></div></div></div>


1989 ◽  
Vol 44 (10) ◽  
pp. 2295-2310 ◽  
Author(s):  
G.F. Versteeg ◽  
J.A.M. Kuipers ◽  
F.P.H. Van Beckum ◽  
W.P.M. Van Swaaij

Author(s):  
Yongkang Peng ◽  
Xiaoyue Chen ◽  
Yeqiang Deng ◽  
Lan Lei ◽  
Zhan Haoyu ◽  
...  

Abstract The traditional corona discharge fluid model considers only electrons, positive and negative ions, and the discharge parameters are determined using the simplified weighting method involving the partial pressure ratio. Atmospheric pressure discharge plasma in humid air involves three main neutral gas molecule types: N2, O2, and H2O(g). However, in these conditions, the discharge process involves many types of particles and chemical reactions, and the charge and substance transfer processes are complex. At present, the databases of plasma chemical reaction equations are still expanding based on scholarly research. In this study, we examined the key particles and chemical reactions that substantially influence plasma characteristics. In summarizing the chemical reaction model for the discharge process of N2–O2–H2O(g) mixed gases, 65 particle types and 673 chemical reactions were investigated. On this basis, a global model of atmospheric pressure humid air discharge plasma was developed, with a focus on the variation of charged particles densities and chemical reaction rates with time under the excitation of a 0–200 Td pulsed electric field. Particles with a density greater than 1% of the electron density were classified as key particles. For such particles, the top ranking generation or consumption reactions (i.e., where the sum of their rates was greater than 95% of the total rate of the generation or consumption reactions) were classified as key chemical reactions On the basis of the key particles and reactions identified, a simplified global model was derived. A comparison of the global model with the simplified global model in terms of the model parameters, particle densities, reaction rates (with time), and calculation efficiencies demonstrated that both models can adequately identify the key particles and chemical reactions reflecting the chemical process of atmospheric pressure discharge plasma in humid air. Thus, by analyzing the key particles and chemical reaction pathways, the charge and substance transfer mechanism of atmospheric pressure pulse discharge plasma in humid air was revealed, and the mechanism underlying water vapor molecules’ influence on atmospheric pressure air discharge was elucidated.


1968 ◽  
pp. 282-308
Author(s):  
AMOS TURK ◽  
HERBERT MEISLICH ◽  
FRANK BRESCIA ◽  
JOHN ARENTS

Author(s):  
W. Ronald Fawcett

The kinetics of chemical reactions were first studied in liquid solutions. These experiments involved mixing two liquids and following the change in the concentration of a reactant or product with time. The concentration was monitored by removing a small sample of the solution and stopping the reaction, for example, by rapidly lowering the temperature, or by following a physical property of the system in situ, for example, its color. Although the experiments were initially limited to slow reactions, they established the basic laws governing the rate at which chemical changes occur. The variables considered included the concentrations of the reactants and of the products, the temperature, and the pressure. Thus, the reacting system was examined using the variables normally considered for a system at equilibrium. Most reactions were found to be complex, that is, to be made up of several elementary steps which involved one or two reactants. As the fundamental concepts of chemical kinetics developed, there was a strong interest in studying chemical reactions in the gas phase. At low pressures the reacting molecules in a gaseous solution are far from one another, and the theoretical description of equilibrium thermodynamic properties was well developed. Thus, the kinetic theory of gases and collision processes was applied first to construct a model for chemical reaction kinetics. This was followed by transition state theory and a more detailed understanding of elementary reactions on the basis of quantum mechanics. Eventually, these concepts were applied to reactions in liquid solutions with consideration of the role of the non-reacting medium, that is, the solvent. An important turning point in reaction kinetics was the development of experimental techniques for studying fast reactions in solution. The first of these was based on flow techniques and extended the time range over which chemical changes could be observed from a few seconds down to a few milliseconds. This was followed by the development of a variety of relaxation techniques, including the temperature jump, pressure jump, and electrical field jump methods. In this way, the time for experimental observation was extended below the nanosecond range.


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